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 18 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 14 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 (46)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 5XSU Kd = 180 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 Kd = 0.000000064 M 8EC C15 H13 F N4 O S c1c(cc2c(c....
5 6VKK - RPB C19 H18 F N3 O CNCc1ccc(c....
6 3GJW Ki = 0.005 uM GJW C16 H17 N3 O c1cc2n(c1)....
7 4L6S Kd = 0.003 uM 1WQ C21 H21 Cl N2 O2 C[C@H]1C(=....
8 4HHY ic50 = 1.92 nM 15R C33 H30 F N5 O4 c1ccc2c(c1....
9 4UND - 2YQ C19 H14 F2 N6 O Cn1c(ncn1)....
10 5XST ic50 = 27 nM 8E6 C15 H13 F N4 O S c1c(cc2c(c....
11 3L3L Ki = 33 nM L3L C14 H17 N3 O2 c1cc2c(c(c....
12 4PJT ic50 = 0.57 nM 2YQ C19 H14 F2 N6 O Cn1c(ncn1)....
13 3L3M Ki = 0.006 uM A92 C19 H19 F N4 O c1cc(c2c(c....
14 6XVW - O3H C19 H21 N5 O S c1ccc2c(c1....
15 4TVJ ic50 = 251 nM 09L C24 H23 F N4 O3 c1ccc2c(c1....
16 4ZZY Kd = 1.389 uM D7N C20 H24 F3 N3 O2 c1c(cc(c2c....
17 4PJV - 2YQ C19 H14 F2 N6 O Cn1c(ncn1)....
18 3KCZ - 3AB C7 H8 N2 O c1cc(cc(c1....
19 3KJD Kd = 2.9 nM 78P C13 H16 N4 O C[C@@]1(CC....
20 4ZZX Kd = 0.125 uM FSU C13 H16 N2 O3 COCCCN1Cc2....
21 3C4H Kd = 2 uM DRL C8 H10 N2 O S CC1=NC2=C(....
22 4L7P - M95 C20 H19 N3 O3 c1ccc(cc1)....
23 4L7L - 1VA C20 H21 N3 O3 c1ccc(cc1)....
24 4L7N - 1VB C19 H20 N4 O4 S C[C@@H](c1....
25 4L7R - M00 C15 H19 N3 O3 CC[C@@H](C....
26 4L6Z - 1DC C18 H18 N4 O2 C[C@@H](c1....
27 3FHB Kd > 2 uM GAB C7 H7 N O2 c1cc(cc(c1....
28 4L70 - 1V9 C20 H21 N3 O2 CC[C@@H](c....
29 4GV4 ic50 = 0.89 uM MEJ C19 H19 N3 O2 C[C@@H](c1....
30 4GV0 ic50 = 1.3 uM 8ME C18 H18 N4 O2 C[C@@H](c1....
31 4L7O - 1VD C22 H21 N5 O2 C[C@@H](c1....
32 4GV2 - 5ME C18 H18 N4 O2 C[C@H](c1c....
33 6NRG ic50 = 56 nM KYY C17 H12 F N5 O3 c1cc2c(c(o....
34 6NRJ ic50 = 36 nM KYJ C26 H20 N4 O4 c1ccc2c(c1....
35 6NRI ic50 = 27 nM KYM C25 H21 N5 O4 c1cc2c(c(c....
36 6NTU - GLC FRU n/a n/a
37 6NRF ic50 = 18 nM KYV C28 H25 N5 O4 c1ccc2c(c1....
38 6NRH ic50 = 55 nM KYP C25 H23 N5 O4 c1cc2c(c(o....
39 6BHV Kd = 5.87 uM DQV C22 H28 N6 O14 P2 c1cc(cc(c1....
40 2PAX ic50 = 0.18 uM 4AN C12 H8 N2 O2 c1cc2c(ccc....
41 3PAX ic50 = 10 uM 3MB C8 H9 N O2 COc1cccc(c....
42 1EFY Ki = 6 nM BZC C15 H13 N3 O2 COc1cccc(c....
43 1PAX - DHQ C10 H11 N O Cc1cccc2c1....
44 6I8T - H7Z C21 H29 N3 O2 C[C@@H]1c2....
45 6I8M - H7W C21 H29 N3 O2 C[C@H]1c2c....
46 1A26 - CNA C22 H30 N7 O13 P2 c1cc(c[n+]....
Polypharmacology
Similar Ligands (2D)
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 Ligands (3D)
Ligand no: 1; Ligand: 8ME; Similar ligands found: 2
No: Ligand Similarity coefficient
1 3RU 0.8812
2 JRT 0.8777
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4gv4.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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