Receptor
PDB id Resolution Class Description Source Keywords
6O9Y 2 Å EC: 3.2.1.143 STRUCTURE OF HUMAN PARG COMPLEXED WITH JA2-8 HOMO SAPIENS HYDROLASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: SELECTIVE SMALL MOLECULE PARG INHIBITOR CAUSES REPL FORK STALLING AND CANCER CELL DEATH. NAT COMMUN V. 10 5654 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
M0V A:1001;
 Valid;
 none;
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323.348 C14 H21 N5 O4 CN1c2...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6OAK 1.7 Å EC: 3.2.1.143 STRUCTURE OF HUMAN PARG COMPLEXED WITH JA2131 HOMO SAPIENS HYDROLASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: SELECTIVE SMALL MOLECULE PARG INHIBITOR CAUSES REPL FORK STALLING AND CANCER CELL DEATH. NAT COMMUN V. 10 5654 2019
Members (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 6OAK ic50 = 0.4 uM M0M C13 H21 N5 O2 S2 CN1C2=C(C(....
2 6HML - 73L C23 H28 N6 O4 S2 Cc1c(sc(n1....
3 4NA0 - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
4 6HMK - 7JC C18 H20 N4 O4 S2 Cc1ncc(s1)....
5 6OA3 ic50 = 0.4 uM M0M C13 H21 N5 O2 S2 CN1C2=C(C(....
6 5A7R - AR6 AR6 n/a n/a
7 6HH6 - A3R C15 H24 N6 O11 P2 c1nc(c2c(n....
8 6OA1 ic50 = 25.7 uM M0P C13 H19 N5 O3 S CN1c2c([nH....
9 4N9Z - V3L C15 H23 N5 O14 P2 c1nc(c2c(n....
10 4NA4 - A1R C15 H24 N6 O12 P2 c1nc(c2c(n....
11 6OA0 - M1D C11 H14 N4 O4 CN1c2c(n(c....
12 4N9Y - V3L C15 H23 N5 O14 P2 c1nc(c2c(n....
13 6O9X ic50 = 0.9 uM M0S C13 H19 N5 O S2 CN1c2c(nc(....
14 6OAL ic50 = 25.7 uM M0P C13 H19 N5 O3 S CN1c2c([nH....
15 6HMM - 7JB C18 H17 N O4 S CC(C)(C)NS....
16 6O9Y - M0V C14 H21 N5 O4 CN1c2c(n(c....
70% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 6OAK ic50 = 0.4 uM M0M C13 H21 N5 O2 S2 CN1C2=C(C(....
2 6HML - 73L C23 H28 N6 O4 S2 Cc1c(sc(n1....
3 4NA0 - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
4 6HMK - 7JC C18 H20 N4 O4 S2 Cc1ncc(s1)....
5 6OA3 ic50 = 0.4 uM M0M C13 H21 N5 O2 S2 CN1C2=C(C(....
6 5A7R - AR6 AR6 n/a n/a
7 6HH6 - A3R C15 H24 N6 O11 P2 c1nc(c2c(n....
8 6OA1 ic50 = 25.7 uM M0P C13 H19 N5 O3 S CN1c2c([nH....
9 4N9Z - V3L C15 H23 N5 O14 P2 c1nc(c2c(n....
10 4NA4 - A1R C15 H24 N6 O12 P2 c1nc(c2c(n....
11 6OA0 - M1D C11 H14 N4 O4 CN1c2c(n(c....
12 4N9Y - V3L C15 H23 N5 O14 P2 c1nc(c2c(n....
13 6O9X ic50 = 0.9 uM M0S C13 H19 N5 O S2 CN1c2c(nc(....
14 6OAL ic50 = 25.7 uM M0P C13 H19 N5 O3 S CN1c2c([nH....
15 6HMM - 7JB C18 H17 N O4 S CC(C)(C)NS....
16 6O9Y - M0V C14 H21 N5 O4 CN1c2c(n(c....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 6OAK ic50 = 0.4 uM M0M C13 H21 N5 O2 S2 CN1C2=C(C(....
2 6HML - 73L C23 H28 N6 O4 S2 Cc1c(sc(n1....
3 4NA0 - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
4 6HMK - 7JC C18 H20 N4 O4 S2 Cc1ncc(s1)....
5 6OA3 ic50 = 0.4 uM M0M C13 H21 N5 O2 S2 CN1C2=C(C(....
6 5A7R - AR6 AR6 n/a n/a
7 6HH6 - A3R C15 H24 N6 O11 P2 c1nc(c2c(n....
8 6OA1 ic50 = 25.7 uM M0P C13 H19 N5 O3 S CN1c2c([nH....
9 4N9Z - V3L C15 H23 N5 O14 P2 c1nc(c2c(n....
10 4NA4 - A1R C15 H24 N6 O12 P2 c1nc(c2c(n....
11 6OA0 - M1D C11 H14 N4 O4 CN1c2c(n(c....
12 4N9Y - V3L C15 H23 N5 O14 P2 c1nc(c2c(n....
13 6O9X ic50 = 0.9 uM M0S C13 H19 N5 O S2 CN1c2c(nc(....
14 6OAL ic50 = 25.7 uM M0P C13 H19 N5 O3 S CN1c2c([nH....
15 6HMM - 7JB C18 H17 N O4 S CC(C)(C)NS....
16 6O9Y - M0V C14 H21 N5 O4 CN1c2c(n(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: M0V; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 M0V 1 1
2 X0T 0.619048 0.805556
3 E7R 0.454545 0.768116
4 M1D 0.424658 0.869565
Similar Ligands (3D)
Ligand no: 1; Ligand: M0V; Similar ligands found: 30
No: Ligand Similarity coefficient
1 87C 0.9150
2 C17 0.9025
3 5V3 0.9008
4 BBO 0.8989
5 EBB 0.8935
6 8Y4 0.8925
7 FO2 0.8917
8 HFG 0.8907
9 RNB 0.8875
10 F5N 0.8874
11 9D9 0.8861
12 55H 0.8850
13 HA1 0.8842
14 JP3 0.8827
15 PNX 0.8822
16 4UZ 0.8813
17 87F 0.8802
18 873 0.8781
19 YH1 0.8764
20 21X 0.8715
21 EGX 0.8694
22 M0M 0.8689
23 GYZ 0.8687
24 M62 0.8674
25 HAN 0.8669
26 HCC 0.8662
27 57X 0.8646
28 VXS 0.8641
29 4KN 0.8618
30 T5J 0.8603
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6OAK; Ligand: M0M; 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: 6oak.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
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