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|
{
s_m_m2io_version
:::
2.0.0
}
f_m_ct {
s_m_title
s_m_entry_id
s_m_Corporate_ID
s_m_entry_name
i_sd_PUBCHEM\_COMPOUND\_CID
i_sd_PUBCHEM\_COMPOUND\_CANONICALIZED
i_sd_PUBCHEM\_CACTVS\_COMPLEXITY
i_sd_PUBCHEM\_CACTVS\_HBOND\_ACCEPTOR
i_sd_PUBCHEM\_CACTVS\_HBOND\_DONOR
i_sd_PUBCHEM\_CACTVS\_ROTATABLE\_BOND
s_sd_PUBCHEM\_CACTVS\_SUBSKEYS
s_sd_PUBCHEM\_IUPAC\_OPENEYE\_NAME
s_sd_PUBCHEM\_IUPAC\_CAS\_NAME
s_sd_PUBCHEM\_IUPAC\_NAME
s_sd_PUBCHEM\_IUPAC\_SYSTEMATIC\_NAME
s_sd_PUBCHEM\_IUPAC\_TRADITIONAL\_NAME
s_sd_PUBCHEM\_IUPAC\_INCHI
s_sd_PUBCHEM\_IUPAC\_INCHIKEY
r_sd_PUBCHEM\_EXACT\_MASS
s_sd_PUBCHEM\_MOLECULAR\_FORMULA
r_sd_PUBCHEM\_MOLECULAR\_WEIGHT
s_sd_PUBCHEM\_OPENEYE\_CAN\_SMILES
s_sd_PUBCHEM\_OPENEYE\_ISO\_SMILES
r_sd_PUBCHEM\_CACTVS\_TPSA
r_sd_PUBCHEM\_MONOISOTOPIC\_WEIGHT
i_sd_PUBCHEM\_TOTAL\_CHARGE
i_sd_PUBCHEM\_HEAVY\_ATOM\_COUNT
i_sd_PUBCHEM\_ATOM\_DEF\_STEREO\_COUNT
i_sd_PUBCHEM\_ATOM\_UDEF\_STEREO\_COUNT
i_sd_PUBCHEM\_BOND\_DEF\_STEREO\_COUNT
i_sd_PUBCHEM\_BOND\_UDEF\_STEREO\_COUNT
i_sd_PUBCHEM\_ISOTOPIC\_ATOM\_COUNT
i_sd_PUBCHEM\_COMPONENT\_COUNT
i_sd_PUBCHEM\_CACTVS\_TAUTO\_COUNT
s_sd_PUBCHEM\_COORDINATE\_TYPE
s_sd_PUBCHEM\_BONDANNOTATIONS
s_m_job_name
s_st_EZ_1
s_st_EZ_2
s_st_EZ_3
s_st_EZ_4
s_user_Target
r_mmod_Potential_Energy-OPLS-2005
b_mmod_Minimization_Converged-OPLS-2005
r_mmod_RMS_Derivative-OPLS-2005
i_mmod_Times_Found-OPLS-2005
r_mmod_Relative_Potential_Energy-OPLS-2005
b_mmod_Chiralities_Consistent-OPLS-2005
i_mmod_Conformation-OPLS-2005
i_mmod_Serial_Number-OPLS-2005
s_seurat_Idea_Source
s_seurat_Idea_Date
i_i_glide_lignum
r_i_docking_score
r_glide_XP_GScore
r_i_glide_gscore
r_i_glide_evdw
r_i_glide_ecoul
r_i_glide_energy
r_i_glide_einternal
r_i_glide_emodel
r_glide_XP_HBond
r_glide_XP_Reorg
i_i_glide_XP_nbrot
r_glide_XP_rmscomp
r_glide_XP_formalcharge
i_i_glide_XP_nsalt
r_glide_XP_Eint
i_i_glide_XP_specwpen
r_glide_XP_waterscore
r_glide_XP_corereorg
r_glide_XP_Rpscore
r_glide_XP_hbn
r_glide_XP_PhobEn
r_glide_XP_PhobEnHB
r_glide_XP_phobprn
r_glide_XP_LowMW
r_glide_XP_RotPenal
r_glide_XP_LipophilicEvdW
r_glide_XP_PhobEnPairHB
r_glide_XP_Electro
r_glide_XP_Sitemap
r_glide_XP_Penalties
r_glide_XP_PiStack
r_glide_XP_HBPenal
r_glide_XP_ExposPenal
r_glide_XP_PiCat
r_glide_XP_ClBr
r_glide_XP_wmscoret
i_i_glide_XP_alr2_reward
r_i_glide_ligand_efficiency
r_i_glide_ligand_efficiency_sa
r_i_glide_ligand_efficiency_ln
i_i_glide_confnum
i_i_glide_posenum
i_glide_XP_PoseRank
s_user_SMARTS
s_seurat_Registration_Database
s_seurat_Registration_Project
:::
11846653
60
CRA-035000
IndirubinDerivRef.1
11846653
1
797
4
3
6
AAADceB7sAAEEAAAAAAAAAAAAAAAAWLEAAAyQAAAAAAAAFgB8AAAHgBUAAABjAjhngYwwPPZkACoAyVyVACCgCAhEiAomSE4dPgKYPrA1dGUJAhgkADYyQcciICOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==
"7-bromo-3-[3-(2-pyrrolidin-1-ylethoxyamino)-1H-indol-2-yl]indol-2-one hydrochloride"
"7-bromo-3-[3-[2-(1-pyrrolidinyl)ethoxyamino]-1H-indol-2-yl]-2-indolone hydrochloride"
"7-bromo-3-[3-(2-pyrrolidin-1-ylethoxyamino)-1H-indol-2-yl]indol-2-one hydrochloride"
"7-bromanyl-3-[3-(2-pyrrolidin-1-ylethoxyamino)-1H-indol-2-yl]indol-2-one hydrochloride"
"7-bromo-3-[3-(2-pyrrolidinoethoxyamino)-1H-indol-2-yl]indol-2-one hydrochloride"
InChI=1S/C22H21BrN4O2.ClH/c23-16-8-5-7-15-18(22(28)25-19(15)16)21-20(14-6-1-2-9-17(14)24-21)26-29-13-12-27-10-3-4-11-27;/h1-2,5-9,24,26H,3-4,10-13H2;1H
KOJJXRWTAXOIKJ-UHFFFAOYSA-N
488.061466
C22H22BrClN4O2
489.79268
C1CCN(C1)CCONC2=C(NC3=CC=CC=C32)C4=C5C=CC=C(C5=NC4=O)Br.Cl
C1CCN(C1)CCONC2=C(NC3=CC=CC=C32)C4=C5C=CC=C(C5=NC4=O)Br.Cl
69.7
488.061466
0
30
0
0
0
0
0
2
33
"1
3"
"15 16 8
15 17 8
17 18 8
17 21 8
18 22 8
20 23 8
20 26 8
21 25 8
22 27 8
23 28 8
25 27 8
26 29 8
28 30 8
29 30 8
6 16 8
6 18 8"
ligprep_10
23_7_22_27_E
23_18_19_22_Z
19_25_28_29_Z
1_27_29_28_E
2nru
242.156143
1
0.041914
1
0
1
1
1
Singleton
2012-07-16
1
-8.262799
-8.262799
-8.262799
-40.965168
-4.657021
-45.622189
1.772544
-76.596145
-1.210355
0
6
0
0
0
5.5
0
0
0
0
0
-0.425
-1
0
0
0.209294
-4.756002
0
-0.349277
-0.73146
0
0
0
0
0
0
0
0
-0.284924
-0.875377
-1.891971
1
3
1
"[#1][CX4]1([#1])[CX4]([#1])([#1])[CX4]([#1])([#1])[CX4]([#1])([#1])[NX3]1[CX4]([#1])([#1])[CX4]([#1])([#1])[OX2][NX3]([#1])[cX3]1[cX3]([nX3]([#1])[cX3]2[cX3]([#1])[cX3]([cX3]([#1])[cX3]([cX3]12)[#1])[#1])[CX3]2=[CX3]3[CX3](=[CX3]([#1])[CX3](=[CX3]([BrX1])[CX3]3=[NX2][CX3]2=[OX1])[#1])[#1]"
pri
IRAK4
m_atom[50] {
# First column is atom index #
i_m_mmod_type
r_m_x_coord
r_m_y_coord
r_m_z_coord
i_m_residue_number
s_m_insertion_code
s_m_mmod_res
s_m_chain_name
i_m_color
r_m_charge1
r_m_charge2
s_m_pdb_residue_name
s_m_pdb_atom_name
s_m_grow_name
i_m_atomic_number
i_m_formal_charge
i_m_representation
i_m_visibility
s_m_atom_name
i_m_template_index
i_i_constraint
:::
1 58 32.566431 9.014209 -11.529159 900 " " X " " 2 -0.17950 -0.17950 "UNK " " " " " 35 0 0 1 "" 0 0
2 16 27.963263 10.710252 -4.878984 900 " " X " " 2 -0.32250 -0.32250 "UNK " " " " " 8 0 0 1 "" 0 0
3 15 30.719120 5.403823 -7.622820 900 " " X " " 2 -0.22250 -0.22250 "UNK " " " " " 8 0 0 1 "" 0 0
4 26 29.438789 13.764253 -6.357063 900 " " X " " 2 -0.63000 -0.63000 "UNK " " " " " 7 0 0 1 "" 0 0
5 25 29.356193 6.382694 -5.106478 900 " " X " " 2 -0.47860 -0.47860 "UNK " " " " " 7 0 0 1 "" 0 0
6 25 28.258653 9.750018 -5.886343 900 " " X " " 2 -0.48000 -0.48000 "UNK " " " " " 7 0 0 1 "" 0 0
7 25 31.347681 7.162493 -9.023005 900 " " X " " 2 -0.51220 -0.51220 "UNK " " " " " 7 0 0 1 "" 0 0
8 3 29.116370 14.536253 -7.551924 900 " " X " " 2 0.09000 0.09000 "UNK " " " " " 6 0 0 1 "" 0 0
9 3 30.867113 13.494904 -6.479426 900 " " X " " 2 0.09000 0.09000 "UNK " " " " " 6 0 0 1 "" 0 0
10 3 31.434049 14.842080 -6.927356 900 " " X " " 2 -0.12000 -0.12000 "UNK " " " " " 6 0 0 1 "" 0 0
11 3 30.271796 15.533392 -7.639348 900 " " X " " 2 -0.12000 -0.12000 "UNK " " " " " 6 0 0 1 "" 0 0
12 3 28.656062 12.520779 -6.286705 900 " " X " " 2 0.09000 0.09000 "UNK " " " " " 6 0 0 1 "" 0 0
13 3 28.871748 11.793571 -4.951657 900 " " X " " 2 0.10250 0.10250 "UNK " " " " " 6 0 0 1 "" 0 0
14 2 28.562417 8.472060 -5.378612 900 " " X " " 2 0.08100 0.08100 "UNK " " " " " 6 0 0 1 "" 0 0
15 2 29.399099 7.514600 -5.898080 900 " " X " " 2 0.08570 0.08570 "UNK " " " " " 6 0 0 1 "" 0 0
16 2 27.970260 7.897733 -4.193670 900 " " X " " 2 0.12330 0.12330 "UNK " " " " " 6 0 0 1 "" 0 0
17 2 28.496717 6.576589 -4.041765 900 " " X " " 2 0.28600 0.28600 "UNK " " " " " 6 0 0 1 "" 0 0
18 2 30.172059 7.670065 -7.094616 900 " " X " " 2 -0.05670 -0.05670 "UNK " " " " " 6 0 0 1 "" 0 0
19 2 30.417589 8.792581 -7.765390 900 " " X " " 2 -0.00330 -0.00330 "UNK " " " " " 6 0 0 1 "" 0 0
20 2 27.034679 8.329951 -3.221010 900 " " X " " 2 -0.22430 -0.22430 "UNK " " " " " 6 0 0 1 "" 0 0
21 2 28.121300 5.740486 -2.974363 900 " " X " " 2 -0.35410 -0.35410 "UNK " " " " " 6 0 0 1 "" 0 0
22 2 31.151349 8.410070 -8.943504 900 " " X " " 2 0.39630 0.39630 "UNK " " " " " 6 0 0 1 "" 0 0
23 2 30.752160 6.602197 -7.897768 900 " " X " " 2 0.40170 0.40170 "UNK " " " " " 6 0 0 1 "" 0 0
24 2 26.653268 7.498322 -2.148589 900 " " X " " 2 -0.22220 -0.22220 "UNK " " " " " 6 0 0 1 "" 0 0
25 2 30.106910 10.192144 -7.516356 900 " " X " " 2 -0.11500 -0.11500 "UNK " " " " " 6 0 0 1 "" 0 0
26 2 27.196184 6.205771 -2.022753 900 " " X " " 2 -0.08880 -0.08880 "UNK " " " " " 6 0 0 1 "" 0 0
27 2 31.561784 9.467172 -9.883175 900 " " X " " 2 0.17620 0.17620 "UNK " " " " " 6 0 0 1 "" 0 0
28 2 30.502301 11.128560 -8.409543 900 " " X " " 2 -0.11500 -0.11500 "UNK " " " " " 6 0 0 1 "" 0 0
29 2 31.242672 10.755357 -9.620176 900 " " X " " 2 -0.11500 -0.11500 "UNK " " " " " 6 0 0 1 "" 0 0
30 41 28.144072 15.024276 -7.484337 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0
31 41 29.112605 13.895402 -8.433625 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0
32 41 31.307337 13.142752 -5.546531 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0
33 41 31.051555 12.742108 -7.245831 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0
34 41 30.507658 15.780301 -8.674484 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0
35 41 30.015902 16.462402 -7.129874 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0
36 41 32.300451 14.713944 -7.576226 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0
37 41 31.752302 15.429582 -6.066160 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0
38 41 27.598497 12.771746 -6.379393 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0
39 41 28.900222 11.865435 -7.124122 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0
40 41 29.894529 11.421590 -4.873902 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0
41 41 28.701737 12.482768 -4.124452 900 " " X " " 2 0.06000 0.06000 "UNK " " " " " 1 0 0 1 "" 0 0
42 43 29.886419 5.546303 -5.303814 900 " " X " " 2 0.35770 0.35770 "UNK " " " " " 1 0 0 1 "" 0 0
43 43 28.930597 10.152172 -6.524142 900 " " X " " 2 0.38000 0.38000 "UNK " " " " " 1 0 0 1 "" 0 0
44 41 26.603542 9.316603 -3.300507 900 " " X " " 2 0.16990 0.16990 "UNK " " " " " 1 0 0 1 "" 0 0
45 41 28.537276 4.747708 -2.887087 900 " " X " " 2 0.17960 0.17960 "UNK " " " " " 1 0 0 1 "" 0 0
46 41 29.582448 10.482639 -6.618504 900 " " X " " 2 0.11500 0.11500 "UNK " " " " " 1 0 0 1 "" 0 0
47 41 25.939670 7.854577 -1.420088 900 " " X " " 2 0.14890 0.14890 "UNK " " " " " 1 0 0 1 "" 0 0
48 41 26.900206 5.571940 -1.199619 900 " " X " " 2 0.13590 0.13590 "UNK " " " " " 1 0 0 1 "" 0 0
49 41 30.279923 12.169004 -8.222403 900 " " X " " 2 0.11500 0.11500 "UNK " " " " " 1 0 0 1 "" 0 0
50 41 31.543113 11.526923 -10.313720 900 " " X " " 2 0.11500 0.11500 "UNK " " " " " 1 0 0 1 "" 0 0
:::
}
m_bond[108] {
# First column is bond index #
i_m_from
i_m_to
i_m_order
i_m_from_rep
i_m_to_rep
b_m_thin_bond
:::
1 1 27 1 1 1 0
2 2 6 1 1 1 0
3 2 13 1 1 1 0
4 3 23 2 1 1 0
5 4 8 1 1 1 0
6 4 9 1 1 1 0
7 4 12 1 1 1 0
8 5 15 1 1 1 0
9 5 17 1 1 1 0
10 5 42 1 1 1 0
11 6 2 1 1 1 0
12 6 14 1 1 1 0
13 6 43 1 1 1 0
14 7 22 2 1 1 0
15 7 23 1 1 1 0
16 8 4 1 1 1 0
17 8 11 1 1 1 0
18 8 30 1 1 1 0
19 8 31 1 1 1 0
20 9 4 1 1 1 0
21 9 10 1 1 1 0
22 9 32 1 1 1 0
23 9 33 1 1 1 0
24 10 9 1 1 1 0
25 10 11 1 1 1 0
26 10 36 1 1 1 0
27 10 37 1 1 1 0
28 11 8 1 1 1 0
29 11 10 1 1 1 0
30 11 34 1 1 1 0
31 11 35 1 1 1 0
32 12 4 1 1 1 0
33 12 13 1 1 1 0
34 12 38 1 1 1 0
35 12 39 1 1 1 0
36 13 2 1 1 1 0
37 13 12 1 1 1 0
38 13 40 1 1 1 0
39 13 41 1 1 1 0
40 14 6 1 1 1 0
41 14 15 2 1 1 0
42 14 16 1 1 1 0
43 15 5 1 1 1 0
44 15 14 2 1 1 0
45 15 18 1 1 1 0
46 16 14 1 1 1 0
47 16 17 1 1 1 0
48 16 20 2 1 1 0
49 17 5 1 1 1 0
50 17 16 1 1 1 0
51 17 21 2 1 1 0
52 18 15 1 1 1 0
53 18 19 2 1 1 0
54 18 23 1 1 1 0
55 19 18 2 1 1 0
56 19 22 1 1 1 0
57 19 25 1 1 1 0
58 20 16 2 1 1 0
59 20 24 1 1 1 0
60 20 44 1 1 1 0
61 21 17 2 1 1 0
62 21 26 1 1 1 0
63 21 45 1 1 1 0
64 22 7 2 1 1 0
65 22 19 1 1 1 0
66 22 27 1 1 1 0
67 23 3 2 1 1 0
68 23 7 1 1 1 0
69 23 18 1 1 1 0
70 24 20 1 1 1 0
71 24 26 2 1 1 0
72 24 47 1 1 1 0
73 25 19 1 1 1 0
74 25 28 2 1 1 0
75 25 46 1 1 1 0
76 26 21 1 1 1 0
77 26 24 2 1 1 0
78 26 48 1 1 1 0
79 27 1 1 1 1 0
80 27 22 1 1 1 0
81 27 29 2 1 1 0
82 28 25 2 1 1 0
83 28 29 1 1 1 0
84 28 49 1 1 1 0
85 29 27 2 1 1 0
86 29 28 1 1 1 0
87 29 50 1 1 1 0
88 30 8 1 1 1 0
89 31 8 1 1 1 0
90 32 9 1 1 1 0
91 33 9 1 1 1 0
92 34 11 1 1 1 0
93 35 11 1 1 1 0
94 36 10 1 1 1 0
95 37 10 1 1 1 0
96 38 12 1 1 1 0
97 39 12 1 1 1 0
98 40 13 1 1 1 0
99 41 13 1 1 1 0
100 42 5 1 1 1 0
101 43 6 1 1 1 0
102 44 20 1 1 1 0
103 45 21 1 1 1 0
104 46 25 1 1 1 0
105 47 24 1 1 1 0
106 48 26 1 1 1 0
107 49 28 1 1 1 0
108 50 29 1 1 1 0
:::
}
m_glide_XPvisualizer {
i_glide_XP_impact_version
s_glide_XPviz_ligname
i_glide_XPviz_lignum
i_glide_XPviz_posenum
r_glide_XP_GScore
r_i_docking_score
r_epik_State_Penalty
r_glide_XP_LowMW
r_glide_XP_RotPenal
r_glide_XP_LipophilicEvdW
r_glide_XP_HBond
r_glide_XP_PhobEnPairHB
r_glide_XP_Electro
r_glide_XP_Sitemap
r_glide_XP_Penalties
r_glide_XP_PhobEn
r_glide_XP_PiStack
r_glide_XP_PhobEnHB
r_glide_XP_HBPenal
r_glide_XP_ExposPenal
r_glide_XP_PiCat
r_glide_XP_ClBr
:::
58023
2NRY
1
3
-8.26279916705043
-8.26279916705043
0.0000
0
0.20929440116094
-4.7560017889929
-1.21035502268359
0
-0.34927656344424
-0.731460193090638
0
-0.425
0
-1
0
0
0
0
m_glide_XPviz_hbonds[3] {
i_glide_XPviz_ihbl
i_glide_XPviz_ihbp
r_glide_XPviz_hbsct
:::
1 42 803 -0.538398417884031
2 3 3122 -0.671956604799558
3 4 4648 0
:::
}
m_glide_XPviz_phobpack {
i_glide_XPviz_ngpp
r_glide_XPviz_phobsc
:::
1
-0.708333333333333
m_glide_XPviz_phobgroups[1] {
i_glide_XPviz_phobgroup_nat
i_glide_XPviz_phobgroup_nres
r_glide_XPviz_phobgroup_param
:::
1 8 8 -0.708333333333333
:::
}
m_glide_XPviz_phobatsc[8] {
i_glide_XPviz_phobatgroup
i_glide_XPviz_phobatscat
r_glide_XPviz_phobatscpar
:::
1 1 1 -0.075
2 1 18 -0
3 1 19 -0
4 1 22 -0.075
5 1 25 -0
6 1 27 -0.1
7 1 28 -0
8 1 29 -0.175
:::
}
m_glide_XPviz_pack_res[8] {
i_glide_XPviz_pack_resgroup
i_glide_XPviz_pack_resnum
:::
1 1 200
2 1 211
3 1 213
4 1 197
5 1 262
6 1 318
7 1 246
8 1 264
:::
}
}
m_glide_XPviz_phobcon_hb[1] {
i_glide_XPviz_phobcon_ligat
i_glide_XPviz_phobcon_protat
r_glide_XPviz_phobcon_param
:::
1 3 3122 -1
:::
}
m_glide_XPviz_rotbonds[5] {
i_glide_XPviz_rotbondat1
i_glide_XPviz_rotbondat2
:::
1 12 13
2 2 13
3 2 6
4 14 6
5 15 18
:::
}
m_glide_XPviz_watmol[20] {
r_glide_XPviz_watmolx
r_glide_XPviz_watmoly
r_glide_XPviz_watmolz
:::
1 31.9356269204469 14.9735831022274 -11.3523038455092
2 34.2689602537803 6.30691643556071 -10.1856371788426
3 26.4356269204469 14.8069164355607 -5.01897051217589
4 28.7689602537803 5.14024976889404 0.814362821157447
5 29.2689602537803 16.9735831022274 -4.68563717884255
6 23.2689602537803 8.30691643556071 -2.85230384550922
7 25.7689602537803 11.8069164355607 -2.35230384550922
8 24.7689602537803 6.80691643556071 0.647696154490781
9 25.7689602537803 14.9735831022274 -1.01897051217589
10 30.2689602537803 19.140249768894 -8.68563717884255
11 23.9356269204469 10.4735831022274 -0.685637178842553
12 26.7689602537803 2.47358310222738 -1.85230384550922
13 23.4356269204469 5.47358310222737 -2.35230384550922
14 30.1022935871136 19.4735831022274 -3.68563717884255
15 33.2689602537803 19.3069164355607 -9.85230384550922
16 24.7689602537803 3.80691643556071 -0.352303845509219
17 23.7689602537803 14.3069164355607 -3.85230384550922
18 25.4356269204469 4.80691643556071 2.64769615449078
19 29.4356269204469 20.9735831022274 -6.51897051217589
20 26.6022935871136 2.47358310222738 1.31436282115745
:::
}
}
}
|
