Receptor
PDB id Resolution Class Description Source Keywords
6HML 2.25 Å EC: 3.2.1.143 POLYADPRIBOSYL GLYCOSIDASE IN COMPLEX WITH PDD00017299 HOMO SAPIENS HYDROLASE
Ref.: CELL-ACTIVE SMALL MOLECULE INHIBITORS OF THE DNA-DA REPAIR ENZYME POLY(ADP-RIBOSE) GLYCOHYDROLASE (PARG DISCOVERY AND OPTIMIZATION OF ORALLY BIOAVAILABLE QUINAZOLINEDIONE SULFONAMIDES. J.MED.CHEM. V. 61 10767 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DMS A:1003;
A:1004;
A:1002;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
78.133 C2 H6 O S CS(=O...
SO4 A:1008;
A:1009;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
GOL A:1007;
A:1005;
A:1006;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
73L A:1001;
Valid;
none;
submit data
516.636 C23 H28 N6 O4 S2 Cc1c(...
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: 73L; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 73L 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 73L; Similar ligands found: 0
No: Ligand Similarity coefficient
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
APoc FAQ
Feedback