Receptor
PDB id Resolution Class Description Source Keywords
6OA0 2 Å EC: 3.2.1.143 STRUCTURE OF HUMAN PARG COMPLEXED WITH JA2-9 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
M1D A:1001;
Valid;
none;
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266.253 C11 H14 N4 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: M1D; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 M1D 1 1
2 E7R 0.622642 0.828125
3 X0T 0.508197 0.838235
4 CFF 0.464286 0.774194
5 M0V 0.424658 0.869565
Similar Ligands (3D)
Ligand no: 1; Ligand: M1D; Similar ligands found: 104
No: Ligand Similarity coefficient
1 B2E 0.9183
2 4B0 0.9147
3 GJW 0.9144
4 R4E 0.9139
5 Z25 0.9103
6 FSU 0.9092
7 NAR 0.9072
8 Q5M 0.9072
9 ML1 0.9062
10 B0K 0.9054
11 1Q4 0.9042
12 ASE 0.9033
13 AC2 0.9019
14 PNX 0.9013
15 DYZ 0.9010
16 ALJ 0.8994
17 PMM 0.8990
18 CDY 0.8985
19 0HY 0.8983
20 GU7 0.8981
21 JYW 0.8971
22 BC3 0.8966
23 HWH 0.8963
24 22T 0.8946
25 UN9 0.8939
26 3G3 0.8927
27 JYK 0.8921
28 QNM 0.8884
29 64F 0.8876
30 D87 0.8876
31 QUB 0.8868
32 3JL 0.8867
33 Q9P 0.8863
34 NEU 0.8859
35 M9K 0.8858
36 8Y7 0.8853
37 C09 0.8851
38 UQ1 0.8835
39 H0V 0.8833
40 FNT 0.8832
41 PE2 0.8831
42 GA2 0.8824
43 5OU 0.8820
44 XG1 0.8815
45 DBT 0.8804
46 QDR 0.8802
47 1CE 0.8798
48 FIP 0.8790
49 34L 0.8790
50 3WK 0.8790
51 JXQ 0.8788
52 9E3 0.8786
53 DX6 0.8780
54 0RU 0.8777
55 3IB 0.8770
56 JYE 0.8767
57 D80 0.8758
58 HAN 0.8753
59 D9Q 0.8751
60 GI2 0.8749
61 APQ 0.8749
62 B5A 0.8742
63 5EZ 0.8740
64 ZIP 0.8740
65 CX4 0.8739
66 IM5 0.8738
67 F91 0.8738
68 GZV 0.8734
69 UAY 0.8733
70 9KZ 0.8732
71 4WF 0.8729
72 5HG 0.8727
73 3TV 0.8726
74 SCE 0.8722
75 74Z 0.8722
76 WG8 0.8702
77 QEI 0.8694
78 M01 0.8682
79 V13 0.8677
80 K74 0.8676
81 KU1 0.8675
82 IAG 0.8672
83 LLG 0.8664
84 EMU 0.8652
85 IPL 0.8651
86 7PS 0.8646
87 DE7 0.8645
88 TQ3 0.8635
89 KTM 0.8631
90 ZW2 0.8629
91 QUG 0.8625
92 5ER 0.8623
93 PQD 0.8609
94 LQG 0.8603
95 4HG 0.8602
96 35K 0.8573
97 5M2 0.8572
98 CKI 0.8571
99 HWB 0.8562
100 H35 0.8548
101 ML2 0.8547
102 DIH 0.8547
103 5V3 0.8535
104 CMG 0.8526
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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