Receptor
PDB id Resolution Class Description Source Keywords
6OA3 1.9 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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
M0M A:1001;
 Valid;
 none;
 ic50 = 0.4 uM
343.468 C13 H21 N5 O2 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: M0M; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 M0M 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: M0M; Similar ligands found: 20
No: Ligand Similarity coefficient
1 M0P 0.9688
2 M0S 0.9681
3 YH1 0.9256
4 5RZ 0.9095
5 9X0 0.9090
6 QDR 0.8967
7 5RX 0.8949
8 YH4 0.8911
9 5RU 0.8862
10 YH3 0.8841
11 5V3 0.8814
12 3RC 0.8771
13 17W 0.8755
14 EBB 0.8739
15 0RU 0.8730
16 8Y4 0.8724
17 JQN 0.8711
18 M0V 0.8689
19 FAV 0.8629
20 BDE 0.8616
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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