Receptor
PDB id Resolution Class Description Source Keywords
3GJW 2.3 Å EC: 2.4.2.30 PARP COMPLEXED WITH A968427 HOMO SAPIENS PROTEIN-INHIBITOR COMPLEX ACETYLATION ADP-RIBOSYLATION DNDNA REPAIR DNA-BINDING GLYCOSYLTRANSFERASE METAL-BINDINGNUCLEUS PHOSPHOPROTEIN POLYMORPHISM TRANSFERASE ZINC ZFINGER
Ref.: SYNTHESIS AND SAR OF NOVEL TRICYCLIC QUINOXALINONE INHIBITORS OF POLY(ADP-RIBOSE)POLYMERASE-1 (PARP-1) BIOORG.MED.CHEM.LETT. V. 19 4050 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GJW A:351;
Valid;
none;
Ki = 0.005 uM
267.326 C16 H17 N3 O c1cc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4PJT 2.35 Å EC: 2.4.2.30 STRUCTURE OF PARP1 CATALYTIC DOMAIN BOUND TO INHIBITOR BMN 6 HOMO SAPIENS PARP1 INHIBITOR COMPLEX TRANSFERASE-TRANSFERASE INHIBITOR
Ref.: STRUCTURAL BASIS FOR THE INHIBITION OF POLY(ADP-RIB POLYMERASES 1 AND 2 BY BMN 673, A POTENT INHIBITOR FROM DIHYDROPYRIDOPHTHALAZINONE. ACTA CRYSTALLOGR.,SECT.F V. 70 1143 2014
Members (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 5XSU Kd = 180 nM 8E3 C15 H13 F N4 O2 c1c(cc2c(c....
2 4R6E ic50 = 132 nM 3JD C19 H20 N4 O c1cc2cn(nc....
3 4ZZZ Kd = 0.087 uM FSU C13 H16 N2 O3 COCCCN1Cc2....
4 5XSR Kd = 0.000000064 M 8EC C15 H13 F N4 O S c1c(cc2c(c....
5 6VKK - RPB C19 H18 F N3 O CNCc1ccc(c....
6 3GJW Ki = 0.005 uM GJW C16 H17 N3 O c1cc2n(c1)....
7 4L6S Kd = 0.003 uM 1WQ C21 H21 Cl N2 O2 C[C@H]1C(=....
8 4HHY ic50 = 1.92 nM 15R C33 H30 F N5 O4 c1ccc2c(c1....
9 4UND - 2YQ C19 H14 F2 N6 O Cn1c(ncn1)....
10 5XST ic50 = 27 nM 8E6 C15 H13 F N4 O S c1c(cc2c(c....
11 3L3L Ki = 33 nM L3L C14 H17 N3 O2 c1cc2c(c(c....
12 4PJT ic50 = 0.57 nM 2YQ C19 H14 F2 N6 O Cn1c(ncn1)....
13 3L3M Ki = 0.006 uM A92 C19 H19 F N4 O c1cc(c2c(c....
14 6XVW - O3H C19 H21 N5 O S c1ccc2c(c1....
70% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 5XSU Kd = 180 nM 8E3 C15 H13 F N4 O2 c1c(cc2c(c....
2 4R6E ic50 = 132 nM 3JD C19 H20 N4 O c1cc2cn(nc....
3 4ZZZ Kd = 0.087 uM FSU C13 H16 N2 O3 COCCCN1Cc2....
4 5XSR Kd = 0.000000064 M 8EC C15 H13 F N4 O S c1c(cc2c(c....
5 6VKK - RPB C19 H18 F N3 O CNCc1ccc(c....
6 3GJW Ki = 0.005 uM GJW C16 H17 N3 O c1cc2n(c1)....
7 4L6S Kd = 0.003 uM 1WQ C21 H21 Cl N2 O2 C[C@H]1C(=....
8 4HHY ic50 = 1.92 nM 15R C33 H30 F N5 O4 c1ccc2c(c1....
9 4UND - 2YQ C19 H14 F2 N6 O Cn1c(ncn1)....
10 5XST ic50 = 27 nM 8E6 C15 H13 F N4 O S c1c(cc2c(c....
11 3L3L Ki = 33 nM L3L C14 H17 N3 O2 c1cc2c(c(c....
12 4PJT ic50 = 0.57 nM 2YQ C19 H14 F2 N6 O Cn1c(ncn1)....
13 3L3M Ki = 0.006 uM A92 C19 H19 F N4 O c1cc(c2c(c....
14 6XVW - O3H C19 H21 N5 O S c1ccc2c(c1....
15 2PAX ic50 = 0.18 uM 4AN C12 H8 N2 O2 c1cc2c(ccc....
16 3PAX ic50 = 10 uM 3MB C8 H9 N O2 COc1cccc(c....
17 1EFY Ki = 6 nM BZC C15 H13 N3 O2 COc1cccc(c....
18 1PAX - DHQ C10 H11 N O Cc1cccc2c1....
19 6I8T - H7Z C21 H29 N3 O2 C[C@@H]1c2....
20 6I8M - H7W C21 H29 N3 O2 C[C@H]1c2c....
21 1A26 - CNA C22 H30 N7 O13 P2 c1cc(c[n+]....
50% Homology Family (46)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 5XSU Kd = 180 nM 8E3 C15 H13 F N4 O2 c1c(cc2c(c....
2 4R6E ic50 = 132 nM 3JD C19 H20 N4 O c1cc2cn(nc....
3 4ZZZ Kd = 0.087 uM FSU C13 H16 N2 O3 COCCCN1Cc2....
4 5XSR Kd = 0.000000064 M 8EC C15 H13 F N4 O S c1c(cc2c(c....
5 6VKK - RPB C19 H18 F N3 O CNCc1ccc(c....
6 3GJW Ki = 0.005 uM GJW C16 H17 N3 O c1cc2n(c1)....
7 4L6S Kd = 0.003 uM 1WQ C21 H21 Cl N2 O2 C[C@H]1C(=....
8 4HHY ic50 = 1.92 nM 15R C33 H30 F N5 O4 c1ccc2c(c1....
9 4UND - 2YQ C19 H14 F2 N6 O Cn1c(ncn1)....
10 5XST ic50 = 27 nM 8E6 C15 H13 F N4 O S c1c(cc2c(c....
11 3L3L Ki = 33 nM L3L C14 H17 N3 O2 c1cc2c(c(c....
12 4PJT ic50 = 0.57 nM 2YQ C19 H14 F2 N6 O Cn1c(ncn1)....
13 3L3M Ki = 0.006 uM A92 C19 H19 F N4 O c1cc(c2c(c....
14 6XVW - O3H C19 H21 N5 O S c1ccc2c(c1....
15 4TVJ ic50 = 251 nM 09L C24 H23 F N4 O3 c1ccc2c(c1....
16 4ZZY Kd = 1.389 uM D7N C20 H24 F3 N3 O2 c1c(cc(c2c....
17 4PJV - 2YQ C19 H14 F2 N6 O Cn1c(ncn1)....
18 3KCZ - 3AB C7 H8 N2 O c1cc(cc(c1....
19 3KJD Kd = 2.9 nM 78P C13 H16 N4 O C[C@@]1(CC....
20 4ZZX Kd = 0.125 uM FSU C13 H16 N2 O3 COCCCN1Cc2....
21 3C4H Kd = 2 uM DRL C8 H10 N2 O S CC1=NC2=C(....
22 4L7P - M95 C20 H19 N3 O3 c1ccc(cc1)....
23 4L7L - 1VA C20 H21 N3 O3 c1ccc(cc1)....
24 4L7N - 1VB C19 H20 N4 O4 S C[C@@H](c1....
25 4L7R - M00 C15 H19 N3 O3 CC[C@@H](C....
26 4L6Z - 1DC C18 H18 N4 O2 C[C@@H](c1....
27 3FHB Kd > 2 uM GAB C7 H7 N O2 c1cc(cc(c1....
28 4L70 - 1V9 C20 H21 N3 O2 CC[C@@H](c....
29 4GV4 ic50 = 0.89 uM MEJ C19 H19 N3 O2 C[C@@H](c1....
30 4GV0 ic50 = 1.3 uM 8ME C18 H18 N4 O2 C[C@@H](c1....
31 4L7O - 1VD C22 H21 N5 O2 C[C@@H](c1....
32 4GV2 - 5ME C18 H18 N4 O2 C[C@H](c1c....
33 6NRG ic50 = 56 nM KYY C17 H12 F N5 O3 c1cc2c(c(o....
34 6NRJ ic50 = 36 nM KYJ C26 H20 N4 O4 c1ccc2c(c1....
35 6NRI ic50 = 27 nM KYM C25 H21 N5 O4 c1cc2c(c(c....
36 6NTU - GLC FRU n/a n/a
37 6NRF ic50 = 18 nM KYV C28 H25 N5 O4 c1ccc2c(c1....
38 6NRH ic50 = 55 nM KYP C25 H23 N5 O4 c1cc2c(c(o....
39 6BHV Kd = 5.87 uM DQV C22 H28 N6 O14 P2 c1cc(cc(c1....
40 2PAX ic50 = 0.18 uM 4AN C12 H8 N2 O2 c1cc2c(ccc....
41 3PAX ic50 = 10 uM 3MB C8 H9 N O2 COc1cccc(c....
42 1EFY Ki = 6 nM BZC C15 H13 N3 O2 COc1cccc(c....
43 1PAX - DHQ C10 H11 N O Cc1cccc2c1....
44 6I8T - H7Z C21 H29 N3 O2 C[C@@H]1c2....
45 6I8M - H7W C21 H29 N3 O2 C[C@H]1c2c....
46 1A26 - CNA C22 H30 N7 O13 P2 c1cc(c[n+]....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GJW; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 GJW 1 1
2 BPU 0.530303 0.686275
Similar Ligands (3D)
Ligand no: 1; Ligand: GJW; Similar ligands found: 180
No: Ligand Similarity coefficient
1 ZW2 0.9252
2 PMM 0.9204
3 F41 0.9166
4 GVI 0.9159
5 OQR 0.9149
6 N18 0.9147
7 M1D 0.9144
8 HBI 0.9115
9 22T 0.9108
10 D5F 0.9100
11 OAQ 0.9098
12 LU2 0.9096
13 IXG 0.9091
14 F91 0.9081
15 5XM 0.9077
16 1CE 0.9067
17 4VC 0.9067
18 68C 0.9058
19 SDN 0.9057
20 D4X 0.9044
21 0HY 0.9038
22 NAR 0.9038
23 9X0 0.9037
24 JP3 0.9031
25 NNF 0.9022
26 E6Q 0.9015
27 0J2 0.9006
28 D4O 0.8999
29 9OL 0.8996
30 QAD 0.8995
31 D64 0.8995
32 97K 0.8995
33 5EZ 0.8988
34 ADL 0.8984
35 35K 0.8984
36 L6Y 0.8982
37 HUL 0.8982
38 Z25 0.8979
39 7PS 0.8975
40 QUE 0.8969
41 0RB 0.8964
42 5XK 0.8963
43 C0V 0.8963
44 GEN 0.8962
45 UN9 0.8945
46 CHJ 0.8944
47 KOT 0.8943
48 Z17 0.8935
49 DE7 0.8933
50 3WL 0.8932
51 E92 0.8931
52 4HG 0.8922
53 7PJ 0.8922
54 E98 0.8918
55 PW5 0.8911
56 BXS 0.8905
57 00G 0.8904
58 D9Q 0.8890
59 PNX 0.8878
60 G30 0.8877
61 M9K 0.8877
62 AP6 0.8877
63 KUQ 0.8874
64 ZEA 0.8871
65 667 0.8868
66 T5J 0.8863
67 4YE 0.8857
68 PQD 0.8857
69 LVB 0.8853
70 TYP 0.8852
71 NEU 0.8850
72 8Y7 0.8847
73 K8Y 0.8838
74 WG8 0.8834
75 2JP 0.8831
76 RNP 0.8825
77 P34 0.8824
78 LVE 0.8817
79 ALJ 0.8816
80 100 0.8815
81 C17 0.8812
82 0LA 0.8804
83 14X 0.8790
84 X0T 0.8787
85 M77 0.8787
86 TEF 0.8787
87 15I 0.8786
88 KU1 0.8785
89 FSU 0.8784
90 6EO 0.8783
91 4YF 0.8781
92 3N0 0.8778
93 5WS 0.8777
94 6BK 0.8776
95 KXN 0.8773
96 KVW 0.8772
97 SIJ 0.8770
98 SAQ 0.8769
99 OAL 0.8768
100 RKY 0.8764
101 IDE 0.8764
102 MUX 0.8761
103 9PP 0.8757
104 TOL 0.8754
105 4CN 0.8753
106 A8D 0.8751
107 FNT 0.8751
108 TCW 0.8743
109 MPU 0.8741
110 D87 0.8737
111 2QU 0.8737
112 H4B 0.8736
113 1Q4 0.8736
114 P1J 0.8734
115 PE2 0.8734
116 1UA 0.8734
117 EMU 0.8730
118 5XL 0.8728
119 4P9 0.8725
120 4KN 0.8723
121 Q19 0.8713
122 5MX 0.8710
123 53N 0.8710
124 246 0.8710
125 LD9 0.8699
126 EBB 0.8698
127 PW8 0.8696
128 CMP 0.8696
129 WLH 0.8692
130 H2B 0.8691
131 SNP 0.8690
132 JXA 0.8689
133 OAK 0.8689
134 BDE 0.8682
135 4JV 0.8681
136 C09 0.8679
137 3D3 0.8664
138 3WK 0.8660
139 FO2 0.8656
140 1BD 0.8654
141 F38 0.8653
142 7LU 0.8651
143 KLV 0.8651
144 5RU 0.8649
145 A5W 0.8646
146 52F 0.8645
147 4UM 0.8645
148 6UW 0.8641
149 WDW 0.8639
150 5TQ 0.8635
151 OVS 0.8632
152 PNW 0.8627
153 Q5M 0.8625
154 EEK 0.8621
155 LIT 0.8619
156 BP5 0.8617
157 TKT 0.8615
158 SCE 0.8615
159 3G3 0.8614
160 QUB 0.8613
161 9ME 0.8609
162 DQH 0.8608
163 BC3 0.8592
164 PNG 0.8589
165 BHS 0.8578
166 DBT 0.8577
167 IEE 0.8570
168 JV5 0.8568
169 XG1 0.8563
170 87F 0.8554
171 CMG 0.8553
172 1HR 0.8551
173 JOE 0.8551
174 BRZ 0.8551
175 LMZ 0.8550
176 K7H 0.8548
177 JVB 0.8544
178 9MK 0.8535
179 MHB 0.8531
180 KVQ 0.8511
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4PJT; Ligand: 2YQ; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 4pjt.bio2) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 6W65 T9D 10.1083
Pocket No.: 2; Query (leader) PDB : 4PJT; Ligand: 2YQ; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 4pjt.bio3) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 6W65 T9D 10.1083
Pocket No.: 3; Query (leader) PDB : 4PJT; Ligand: 2YQ; Similar sites found with APoc: 1
This union binding pocket(no: 3) in the query (biounit: 4pjt.bio4) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 6W65 T9D 10.1083
Pocket No.: 4; Query (leader) PDB : 4PJT; Ligand: 2YQ; Similar sites found with APoc: 2
This union binding pocket(no: 4) in the query (biounit: 4pjt.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 3ESS 18N 5.65217
2 6W65 T9D 10.1083
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