Receptor
PDB id Resolution Class Description Source Keywords
6O9X 1.7 Å EC: 3.2.1.143 STRUCTURE OF HUMAN PARG COMPLEXED WITH JA2-4 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
M0S A:1001;
Valid;
none;
ic50 = 0.9 uM
325.453 C13 H19 N5 O S2 CN1c2...
View in 3D viewer
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: M0S; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 M0S 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: M0S; Similar ligands found: 32
No: Ligand Similarity coefficient
1 M0M 0.9681
2 M0P 0.9282
3 0RU 0.9084
4 5RW 0.9039
5 QDR 0.9011
6 5RX 0.8993
7 5RZ 0.8985
8 YH1 0.8978
9 9X0 0.8967
10 K74 0.8949
11 YH6 0.8892
12 5V3 0.8865
13 V30 0.8847
14 YH4 0.8813
15 5MX 0.8788
16 5RU 0.8775
17 EBB 0.8772
18 YH3 0.8757
19 7PS 0.8694
20 M62 0.8681
21 3RC 0.8674
22 HH7 0.8669
23 67B 0.8654
24 FYE 0.8636
25 CMZ 0.8629
26 PNN 0.8627
27 BDE 0.8625
28 JQN 0.8608
29 OT4 0.8595
30 100 0.8592
31 OAQ 0.8585
32 4BE 0.8520
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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