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Receptor
PDB id Resolution Class Description Source Keywords
4GV0 1.9 Å EC: 2.4.2.30 HUMAN ARTD3 (PARP3) - CATALYTIC DOMAIN IN COMPLEX WITH INHIB ME0355 HOMO SAPIENS NAD ADP-RIBOSE PARP3 ARTD3 ARTD TRANSFERASE DOMAIN ADP-RIBOSYLATION TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX TR
Ref.: PARP INHIBITOR WITH SELECTIVITY TOWARD ADP-RIBOSYLTRANSFERASE ARTD3/PARP3 ACS CHEM.BIOL. V. 8 1698 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
8ME A:601;
Valid;
none;
ic50 = 1.3 uM
322.361 C18 H18 N4 O2 C[C@@...
DMS A:602;
Invalid;
none;
submit data
78.133 C2 H6 O S CS(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4GV4 1.8 Å EC: 2.4.2.30 HUMAN ARTD3 (PARP3) - CATALYTIC DOMAIN IN COMPLEX WITH INHIB ME0328 HOMO SAPIENS NAD ADP-RIBOSE PARP3 ARTD3 ARTD TRANSFERASE DOMAIN ADP-RIBOSYLATION TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX TRANSFERASE ADP-RIBOSYLATION
Ref.: PARP INHIBITOR WITH SELECTIVITY TOWARD ADP-RIBOSYLTRANSFERASE ARTD3/PARP3 ACS CHEM.BIOL. V. 8 1698 2013
Members (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 3C4H Kd = 2 uM DRL C8 H10 N2 O S CC1=NC2=C(....
2 4L7P - M95 C20 H19 N3 O3 c1ccc(cc1)....
3 4L7L - 1VA C20 H21 N3 O3 c1ccc(cc1)....
4 4L7N - 1VB C19 H20 N4 O4 S C[C@@H](c1....
5 4L7R - M00 C15 H19 N3 O3 CC[C@@H](C....
6 4L6Z - 1DC C18 H18 N4 O2 C[C@@H](c1....
7 3FHB Kd > 2 uM GAB C7 H7 N O2 c1cc(cc(c1....
8 4L70 - 1V9 C20 H21 N3 O2 CC[C@@H](c....
9 4GV4 ic50 = 0.89 uM MEJ C19 H19 N3 O2 C[C@@H](c1....
10 4GV0 ic50 = 1.3 uM 8ME C18 H18 N4 O2 C[C@@H](c1....
11 4L7O - 1VD C22 H21 N5 O2 C[C@@H](c1....
12 4GV2 - 5ME C18 H18 N4 O2 C[C@H](c1c....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 3C4H Kd = 2 uM DRL C8 H10 N2 O S CC1=NC2=C(....
2 4L7P - M95 C20 H19 N3 O3 c1ccc(cc1)....
3 4L7L - 1VA C20 H21 N3 O3 c1ccc(cc1)....
4 4L7N - 1VB C19 H20 N4 O4 S C[C@@H](c1....
5 4L7R - M00 C15 H19 N3 O3 CC[C@@H](C....
6 4L6Z - 1DC C18 H18 N4 O2 C[C@@H](c1....
7 3FHB Kd > 2 uM GAB C7 H7 N O2 c1cc(cc(c1....
8 4L70 - 1V9 C20 H21 N3 O2 CC[C@@H](c....
9 4GV4 ic50 = 0.89 uM MEJ C19 H19 N3 O2 C[C@@H](c1....
10 4GV0 ic50 = 1.3 uM 8ME C18 H18 N4 O2 C[C@@H](c1....
11 4L7O - 1VD C22 H21 N5 O2 C[C@@H](c1....
12 4GV2 - 5ME C18 H18 N4 O2 C[C@H](c1c....
50% Homology Family (36)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 5XSU ic50 = 244 nM 8E3 C15 H13 F N4 O2 c1c(cc2c(c....
2 4R6E ic50 = 132 nM 3JD C19 H20 N4 O c1cc2cn(nc....
3 4ZZZ Kd = 0.087 uM FSU C13 H16 N2 O3 COCCCN1Cc2....
4 5XSR ic50 = 17 nM 8EC C15 H13 F N4 O S c1c(cc2c(c....
5 3GJW Ki = 0.005 uM GJW C16 H17 N3 O c1cc2n(c1)....
6 4L6S Kd = 0.003 uM 1WQ C21 H21 Cl N2 O2 C[C@H]1C(=....
7 4HHY ic50 = 0.0019 uM 15R C33 H30 F N5 O4 c1ccc2c(c1....
8 4UND - 2YQ C19 H14 F2 N6 O Cn1c(ncn1)....
9 5XST ic50 = 27 nM 8E6 C15 H13 F N4 O S c1c(cc2c(c....
10 3L3L Ki = 33 nM L3L C14 H17 N3 O2 c1cc2c(c(c....
11 4PJT ic50 = 0.57 nM 2YQ C19 H14 F2 N6 O Cn1c(ncn1)....
12 3L3M Ki = 0.006 uM A92 C19 H19 F N4 O c1cc(c2c(c....
13 4TVJ ic50 = 251 nM 09L C24 H23 F N4 O3 c1ccc2c(c1....
14 4ZZY Kd = 1.389 uM D7N C20 H24 F3 N3 O2 c1c(cc(c2c....
15 4PJV - 2YQ C19 H14 F2 N6 O Cn1c(ncn1)....
16 3KCZ - 3AB C7 H8 N2 O c1cc(cc(c1....
17 3KJD Kd = 2.9 nM 78P C13 H16 N4 O C[C@@]1(CC....
18 4ZZX Kd = 0.125 uM FSU C13 H16 N2 O3 COCCCN1Cc2....
19 3C4H Kd = 2 uM DRL C8 H10 N2 O S CC1=NC2=C(....
20 4L7P - M95 C20 H19 N3 O3 c1ccc(cc1)....
21 4L7L - 1VA C20 H21 N3 O3 c1ccc(cc1)....
22 4L7N - 1VB C19 H20 N4 O4 S C[C@@H](c1....
23 4L7R - M00 C15 H19 N3 O3 CC[C@@H](C....
24 4L6Z - 1DC C18 H18 N4 O2 C[C@@H](c1....
25 3FHB Kd > 2 uM GAB C7 H7 N O2 c1cc(cc(c1....
26 4L70 - 1V9 C20 H21 N3 O2 CC[C@@H](c....
27 4GV4 ic50 = 0.89 uM MEJ C19 H19 N3 O2 C[C@@H](c1....
28 4GV0 ic50 = 1.3 uM 8ME C18 H18 N4 O2 C[C@@H](c1....
29 4L7O - 1VD C22 H21 N5 O2 C[C@@H](c1....
30 4GV2 - 5ME C18 H18 N4 O2 C[C@H](c1c....
31 2PAX ic50 = 0.18 uM 4AN C12 H8 N2 O2 c1cc2c(ccc....
32 3PAX ic50 = 10 uM 3MB C8 H9 N O2 COc1cccc(c....
33 1EFY Ki = 6 nM BZC C15 H13 N3 O2 COc1cccc(c....
34 1PAX - DHQ C10 H11 N O Cc1cccc2c1....
35 1A26 - CNA C22 H30 N7 O13 P2 c1cc(c[n+]....
36 6BHV Kd = 5.87 uM DQV C22 H28 N6 O14 P2 c1cc(cc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 8ME; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 8ME 1 1
2 5ME 1 1
3 MEJ 0.693333 0.956522
4 1DC 0.684211 0.978261
5 1VB 0.634146 0.637681
6 M00 0.631579 0.736842
7 1VD 0.611765 0.836364
8 1V9 0.592593 0.895833
9 1VA 0.578313 0.763636
10 1DY 0.469388 0.781818
11 2C8 0.468085 0.754386
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4GV4; Ligand: MEJ; Similar sites found with APoc: 95
This union binding pocket(no: 1) in the query (biounit: 4gv4.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 1HBK MYR None
2 4WG0 CHD None
3 1YAA MAE 1.12045
4 2Z3U CRR 1.40056
5 4RF7 ARG 1.68067
6 5EK3 5PK 1.68067
7 5E70 RCD 1.96078
8 5J32 IPM 1.96078
9 2VDF OCT 1.97628
10 3BJE URA 2.00573
11 4RW3 PLM 2.31788
12 5K13 6Q7 2.43902
13 1RYD GLC 2.52101
14 5C9P FUC 2.52101
15 5LNW HG3 2.53165
16 1NW4 IMH 2.53623
17 6FX0 E9T 2.64317
18 3F8D FAD 2.78638
19 5IM3 DTP 2.80112
20 5H4S RAM 2.8169
21 4Z9D NAD 2.85714
22 1XAP TTB 2.99625
23 2LBD REA 2.99625
24 6C5F 7L9 3.08123
25 5U97 PIT 3.08123
26 1VHW ADN 3.16206
27 3QPB URA 3.19149
28 1FCZ 156 3.40426
29 5M36 9SZ 3.49345
30 4YJK URA 3.57143
31 4FXQ G9L 3.64146
32 5OLK DTP 3.64146
33 4MGA 27L 3.64146
34 1OJZ NAD 3.77358
35 4WGF HX2 3.90244
36 1G51 AMP 3.92157
37 1R6N 434 3.92157
38 4MRP GSH 3.92157
39 5YSI NCA 3.94737
40 3KP6 SAL 3.97351
41 2A9K NAD 4.03587
42 3LGS ADE 4.11985
43 5DF1 58X 4.20168
44 5DF1 NAP 4.20168
45 1GZF ADP 4.2654
46 1GZF NIR 4.2654
47 1GZF NAD 4.2654
48 5ZJ5 NAI 4.32099
49 1OG1 TAD 4.42478
50 5EWK P34 4.5
51 1SBR VIB 4.5
52 2BTO GTP 4.62963
53 3T6E UQ9 4.64396
54 5F7J ADE 4.6875
55 4UMJ BFQ 4.72973
56 4K30 NLG 5
57 1ODJ GMP 5.10638
58 6CB2 OLC 5.11945
59 5JH2 A2P 5.16129
60 3GD4 FAD 5.32213
61 2YFB SIN 5.32213
62 2W5P CL8 5.36913
63 2R75 01G 5.60224
64 3KMZ EQO 5.6391
65 3KMR EQN 5.6391
66 4YNU FAD 5.77933
67 4YNU LGC 5.77933
68 5KJW 53C 5.88235
69 1TOX NAD 6.16247
70 5VGS 9A7 6.16247
71 1VR0 3SL 6.47773
72 4FK7 P34 6.55022
73 3U40 ADN 6.72269
74 1GPE FAD 7.0028
75 4YC0 5OF 7.11297
76 3NJQ NJQ 7.25389
77 4H03 NAD 7.28291
78 3Q9O NAD 7.56302
79 2WN6 NDP 7.56302
80 3SM2 478 7.57576
81 2FKA BEF 7.75194
82 1ELI PYC 7.84314
83 6F5W KG1 7.84314
84 1DKF BMS 8.40336
85 2OCI TYC 8.68347
86 5T96 79J 9.35672
87 4ZH7 FUC GAL NAG GAL FUC 9.52381
88 4XSH NAI 11.1732
89 3K0T BGC 11.1888
90 1DTP APU 11.5789
91 3ESS 18N 11.7391
92 1XK9 P34 13.4884
93 3B82 NAD 14.0097
94 2A5F NAD 16.5714
95 1PVC ILE SER GLU VAL 27.9412
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