Receptor
PDB id Resolution Class Description Source Keywords
1efy 2.2 Å EC: 2.4.2.30 CRYSTAL STRUCTURE OF THE CATALYTIC FRAGMENT OF POLY (ADP-RIB POLYMERASE COMPLEXED WITH A BENZIMIDAZOLE INHIBITOR GALLUS GALLUS BENZIMIDAZOLE INHIBITOR CATALYTIC FRAGMENT POLYMERASE TR
Ref.: RESISTANCE-MODIFYING AGENTS. 9. SYNTHESIS AND BIOLO PROPERTIES OF BENZIMIDAZOLE INHIBITORS OF THE DNA R ENZYME POLY(ADP-RIBOSE) POLYMERASE. J.MED.CHEM. V. 43 4084 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BZC A:201;
Valid;
none;
Ki = 6 nM
267.283 C15 H13 N3 O2 COc1c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1EFY 2.2 Å EC: 2.4.2.30 CRYSTAL STRUCTURE OF THE CATALYTIC FRAGMENT OF POLY (ADP-RIB POLYMERASE COMPLEXED WITH A BENZIMIDAZOLE INHIBITOR GALLUS GALLUS BENZIMIDAZOLE INHIBITOR CATALYTIC FRAGMENT POLYMERASE TR
Ref.: RESISTANCE-MODIFYING AGENTS. 9. SYNTHESIS AND BIOLO PROPERTIES OF BENZIMIDAZOLE INHIBITORS OF THE DNA R ENZYME POLY(ADP-RIBOSE) POLYMERASE. J.MED.CHEM. V. 43 4084 2000
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 2PAX ic50 = 0.18 uM 4AN C12 H8 N2 O2 c1cc2c(ccc....
2 3PAX ic50 = 10 uM 3MB C8 H9 N O2 COc1cccc(c....
3 1EFY Ki = 6 nM BZC C15 H13 N3 O2 COc1cccc(c....
4 1PAX - DHQ C10 H11 N O Cc1cccc2c1....
5 6I8T - H7Z C21 H29 N3 O2 C[C@@H]1c2....
6 6I8M - H7W C21 H29 N3 O2 C[C@H]1c2c....
7 1A26 - CNA C22 H30 N7 O13 P2 c1cc(c[n+]....
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: BZC; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 BZC 1 1
2 NU3 0.53125 0.906977
Similar Ligands (3D)
Ligand no: 1; Ligand: BZC; Similar ligands found: 216
No: Ligand Similarity coefficient
1 OUA 0.9540
2 H32 0.9492
3 O9Q 0.9484
4 OUG 0.9421
5 B06 0.9411
6 2QV 0.9381
7 LU2 0.9353
8 2QU 0.9308
9 B4L 0.9295
10 041 0.9248
11 OT4 0.9238
12 QUE 0.9236
13 IRH 0.9180
14 7G2 0.9177
15 A45 0.9161
16 6TJ 0.9130
17 Q2S 0.9129
18 Q92 0.9124
19 MTB 0.9116
20 57D 0.9110
21 697 0.9107
22 6EN 0.9103
23 X8E 0.9094
24 J8D 0.9084
25 7LU 0.9082
26 0DJ 0.9079
27 IIH 0.9077
28 TCW 0.9074
29 ISX 0.9072
30 4L2 0.9069
31 EFX 0.9069
32 6BK 0.9062
33 DH2 0.9061
34 553 0.9058
35 CC6 0.9057
36 53X 0.9052
37 6JP 0.9051
38 P34 0.9048
39 8E3 0.9043
40 TVC 0.9037
41 NAR 0.9031
42 MHB 0.9028
43 581 0.9027
44 6F3 0.9024
45 AGI 0.9018
46 L3L 0.9018
47 T5J 0.9012
48 CFK 0.9007
49 XTS 0.9006
50 AUY 0.9004
51 Q11 0.9003
52 AV7 0.8998
53 CWE 0.8998
54 6JO 0.8994
55 3JC 0.8990
56 6B5 0.8987
57 DQH 0.8983
58 1V8 0.8982
59 PE2 0.8981
60 CMG 0.8974
61 ARJ 0.8970
62 8M5 0.8966
63 XEV 0.8964
64 MT6 0.8961
65 KMP 0.8952
66 NOC 0.8952
67 HWB 0.8949
68 4G2 0.8949
69 3F4 0.8944
70 ELH 0.8942
71 6FX 0.8935
72 6JM 0.8934
73 U14 0.8934
74 8GP 0.8934
75 SZ5 0.8933
76 3WL 0.8932
77 97K 0.8930
78 YEX 0.8928
79 7GP 0.8927
80 FLF 0.8924
81 MYC 0.8918
82 AJ4 0.8902
83 O9T 0.8894
84 QC1 0.8892
85 4F8 0.8890
86 SGV 0.8889
87 MR4 0.8883
88 1FL 0.8880
89 4GU 0.8878
90 3GX 0.8877
91 BGC BGC 0.8875
92 PCQ 0.8871
93 RGK 0.8871
94 VT3 0.8869
95 4K2 0.8867
96 L5D 0.8863
97 6QT 0.8861
98 UAY 0.8861
99 47V 0.8861
100 244 0.8859
101 6TU 0.8858
102 NW1 0.8857
103 GNG 0.8853
104 SNP 0.8852
105 0SY 0.8852
106 5E5 0.8851
107 38E 0.8849
108 ZEA 0.8848
109 3Q0 0.8848
110 5B2 0.8845
111 DFL 0.8845
112 AV4 0.8843
113 28A 0.8843
114 AVX 0.8842
115 G54 0.8840
116 IW6 0.8839
117 4ZF 0.8839
118 J8G 0.8838
119 GQZ 0.8836
120 Q4G 0.8835
121 QKU 0.8834
122 SAK 0.8832
123 IK1 0.8831
124 IQQ 0.8827
125 BUX 0.8819
126 DFV 0.8819
127 X8I 0.8818
128 EMU 0.8817
129 MR6 0.8814
130 PJK 0.8814
131 MR5 0.8813
132 NE2 0.8811
133 28B 0.8810
134 5P3 0.8807
135 CZ0 0.8799
136 7FZ 0.8798
137 VM7 0.8798
138 DMB 0.8797
139 F40 0.8794
140 245 0.8792
141 GLA BEZ 0.8791
142 0HV 0.8788
143 U12 0.8782
144 SQM 0.8779
145 CJZ 0.8776
146 100 0.8774
147 5LP 0.8772
148 MHD GAL 0.8760
149 3D8 0.8754
150 88X 0.8754
151 0RY 0.8752
152 E7E 0.8748
153 C4E 0.8746
154 DDC 0.8746
155 KTV 0.8746
156 MYU 0.8746
157 KXN 0.8746
158 0DF 0.8743
159 CL9 0.8742
160 M3W 0.8740
161 PIQ 0.8739
162 1HP 0.8739
163 TQ1 0.8738
164 DXK 0.8735
165 1AV 0.8732
166 UL1 0.8730
167 BJ4 0.8728
168 NFL 0.8723
169 34L 0.8721
170 5AD 0.8715
171 WG8 0.8715
172 78P 0.8708
173 HA6 0.8707
174 LZ7 0.8701
175 UN4 0.8700
176 499 0.8699
177 1Q4 0.8694
178 LFK 0.8693
179 1XS 0.8693
180 THM 0.8690
181 NE1 0.8688
182 3WO 0.8687
183 3WN 0.8687
184 5E4 0.8684
185 BHF 0.8680
186 6ZW 0.8679
187 AP6 0.8676
188 H35 0.8675
189 B2L 0.8674
190 BMC 0.8674
191 P4L 0.8661
192 NAB 0.8661
193 3RP 0.8659
194 6H2 0.8657
195 DS8 0.8653
196 DE7 0.8650
197 JZR 0.8647
198 U98 0.8646
199 GQW 0.8644
200 SIJ 0.8637
201 ZJB 0.8635
202 5WK 0.8625
203 196 0.8624
204 15Q 0.8623
205 4YC 0.8623
206 BXS 0.8616
207 BL7 0.8602
208 IDD 0.8602
209 SNJ 0.8583
210 8HH 0.8576
211 OAQ 0.8573
212 NKH 0.8567
213 AUG 0.8567
214 GLC GAL 0.8559
215 92O 0.8538
216 IDZ 0.8530
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1EFY; Ligand: BZC; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 1efy.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 6W65 T9D 10.1083
2 6W65 T9D 10.1083
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