Receptor
PDB id Resolution Class Description Source Keywords
2PAX 2.4 Å EC: 2.4.2.30 THE CATALYTIC FRAGMENT OF POLY(ADP-RIBOSE) POLYMERASE COMPLEXED WITH 4-AMINO-1,8-NAPHTHALIMIDE GALLUS GALLUS TRANSFERASE GLYCOSYLTRANSFERASE NAD(+) ADP- RIBOSYLTRANSFERASE DNA-BINDING
Ref.: INHIBITOR AND NAD+ BINDING TO POLY(ADP-RIBOSE) POLYMERASE AS DERIVED FROM CRYSTAL STRUCTURES AND HOMOLOGY MODELING. BIOCHEMISTRY V. 37 3893 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4AN A:1;
 Valid;
 none;
 ic50 = 0.18 uM
212.204 C12 H8 N2 O2 c1cc2...
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: 4AN; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 4AN 1 1
2 18N 0.413043 0.83871
Similar Ligands (3D)
Ligand no: 1; Ligand: 4AN; Similar ligands found: 330
No: Ligand Similarity coefficient
1 ZVO 0.9573
2 MT8 0.9564
3 6BL 0.9500
4 X8D 0.9462
5 FLV 0.9457
6 226 0.9439
7 MM2 0.9379
8 PYQ 0.9377
9 CFF 0.9349
10 537 0.9331
11 MXX 0.9323
12 TOF 0.9300
13 37T 0.9299
14 2ZQ 0.9278
15 MM1 0.9277
16 LZ2 0.9276
17 JUG 0.9273
18 7B3 0.9271
19 7ZE 0.9268
20 9KT 0.9266
21 LI6 0.9254
22 DPZ 0.9249
23 G1O 0.9242
24 5NS 0.9240
25 4KL 0.9236
26 TIY 0.9226
27 NTZ 0.9222
28 5WY 0.9221
29 64C 0.9220
30 PHH 0.9207
31 12B 0.9205
32 B60 0.9200
33 RXA 0.9194
34 MAQ 0.9190
35 NQ 0.9187
36 VK3 0.9186
37 MM5 0.9186
38 CLZ 0.9184
39 5NE 0.9171
40 NID 0.9169
41 3GQ 0.9151
42 8MO 0.9147
43 DNA 0.9144
44 UQ 0.9138
45 3J8 0.9130
46 XM5 0.9129
47 06B 0.9113
48 B56 0.9110
49 R6T 0.9107
50 1KP 0.9104
51 HNQ 0.9103
52 8XQ 0.9100
53 FBG 0.9099
54 APZ 0.9097
55 G12 0.9091
56 LDR 0.9088
57 IBM 0.9087
58 582 0.9085
59 9AP 0.9080
60 ZYR 0.9070
61 NDM 0.9064
62 680 0.9057
63 209 0.9047
64 E1K 0.9043
65 TEP 0.9039
66 Q77 0.9037
67 AP4 0.9036
68 PFB 0.9028
69 PQ0 0.9028
70 JU2 0.9028
71 KGK 0.9024
72 H5B 0.9022
73 2KA 0.9019
74 AJV 0.9017
75 RH1 0.9009
76 UFO 0.9009
77 PEY 0.9005
78 L7T 0.9002
79 3MG 0.9001
80 MM6 0.8999
81 H33 0.8996
82 BGC 0.8989
83 GLC 0.8988
84 MUA 0.8988
85 TTY 0.8988
86 BEA 0.8987
87 INE 0.8986
88 Q7A 0.8984
89 0XT 0.8982
90 ISE 0.8980
91 AZ9 0.8976
92 BDP 0.8976
93 2FQ 0.8973
94 DNC 0.8968
95 PX7 0.8963
96 I6G 0.8961
97 XHP 0.8959
98 8HC 0.8956
99 B62 0.8954
100 44W 0.8950
101 9TF 0.8949
102 32X 0.8949
103 KJ5 0.8946
104 HQD 0.8945
105 0FK 0.8937
106 BSP 0.8935
107 0N7 0.8934
108 GIM 0.8933
109 KJY 0.8933
110 FDR 0.8930
111 39A 0.8930
112 G3F 0.8930
113 BPU 0.8927
114 28N 0.8922
115 AEZ 0.8916
116 8CM 0.8915
117 MNY 0.8914
118 KFH 0.8913
119 5RO 0.8910
120 DPT 0.8908
121 PXL 0.8908
122 5VJ 0.8896
123 FDB 0.8893
124 OA3 0.8888
125 KIF 0.8887
126 DQU 0.8884
127 PRF 0.8884
128 EJZ 0.8882
129 QPR 0.8881
130 K6X 0.8880
131 UAN 0.8880
132 0P6 0.8879
133 AA 0.8874
134 JYB 0.8874
135 MT0 0.8872
136 39O 0.8872
137 3WA 0.8871
138 HZQ 0.8870
139 PH2 0.8869
140 GAL 0.8866
141 64E 0.8865
142 495 0.8865
143 OTW 0.8864
144 SRO 0.8863
145 MVL 0.8860
146 1HN 0.8856
147 MHK 0.8855
148 E7R 0.8854
149 7VJ 0.8854
150 TTL 0.8854
151 JBQ 0.8851
152 QX4 0.8847
153 TNL 0.8846
154 AQO 0.8840
155 JXN 0.8840
156 96U 0.8837
157 DQN 0.8837
158 MEW 0.8835
159 4MU 0.8835
160 HHR 0.8832
161 PE0 0.8830
162 7NI 0.8829
163 MT5 0.8826
164 AJ2 0.8826
165 HLZ 0.8825
166 N8Y 0.8824
167 ROI 0.8823
168 BA5 0.8820
169 4VS 0.8820
170 4RU 0.8819
171 MVN 0.8818
172 GJP 0.8817
173 SYR 0.8817
174 M5K 0.8813
175 12Q 0.8813
176 HQT 0.8811
177 4HC 0.8811
178 ANF 0.8810
179 2AK 0.8810
180 QNA 0.8808
181 PCI 0.8808
182 GCW 0.8808
183 Q24 0.8808
184 AZ8 0.8805
185 0FO 0.8804
186 DX3 0.8804
187 HKD 0.8801
188 Z5P 0.8800
189 Q6T 0.8797
190 KJH 0.8795
191 5QX 0.8795
192 2K8 0.8794
193 DNF 0.8794
194 TNF 0.8794
195 GNM 0.8790
196 BNT 0.8788
197 68A 0.8787
198 M1H 0.8786
199 HFB 0.8786
200 6ME 0.8784
201 IBF 0.8783
202 9MG 0.8783
203 BBF 0.8782
204 HTP 0.8782
205 BCF 0.8781
206 SKA 0.8781
207 7VS 0.8779
208 B57 0.8779
209 TQU 0.8777
210 HHS 0.8775
211 344 0.8773
212 UNC 0.8773
213 DHQ 0.8770
214 DRG 0.8769
215 AKH 0.8769
216 3IT 0.8769
217 1U6 0.8769
218 REF 0.8767
219 7W1 0.8766
220 2LY 0.8765
221 2JK 0.8763
222 THA 0.8763
223 K68 0.8762
224 TXQ 0.8762
225 M0Q 0.8761
226 ICO 0.8755
227 MNS 0.8755
228 NAG 0.8753
229 30G 0.8751
230 44V 0.8750
231 KUF 0.8749
232 0FN 0.8749
233 42C 0.8745
234 JG8 0.8744
235 CB1 0.8740
236 DK1 0.8739
237 1X7 0.8735
238 5WX 0.8735
239 GOG 0.8734
240 A7W 0.8731
241 FOT 0.8730
242 GTZ 0.8729
243 27B 0.8728
244 PXM 0.8727
245 IV2 0.8725
246 C2Y 0.8721
247 CWS 0.8719
248 4ME 0.8714
249 K32 0.8711
250 K22 0.8711
251 DBJ 0.8710
252 5RN 0.8710
253 M0W 0.8710
254 1QP 0.8708
255 F12 0.8704
256 N0Z 0.8701
257 3TJ 0.8700
258 XQK 0.8698
259 BRV 0.8697
260 F3B 0.8696
261 M2K 0.8694
262 TBS 0.8693
263 92P 0.8688
264 EMO 0.8686
265 D07 0.8684
266 4Z4 0.8682
267 7ME 0.8679
268 DRL 0.8676
269 VNL 0.8675
270 JR2 0.8675
271 JY4 0.8674
272 HJP 0.8674
273 URC 0.8674
274 QBK 0.8671
275 GCU 0.8671
276 86J 0.8671
277 DIN 0.8669
278 UXH 0.8666
279 K17 0.8665
280 KT7 0.8664
281 GCB 0.8662
282 54X 0.8661
283 6E8 0.8658
284 M6N 0.8658
285 EA1 0.8656
286 J9W 0.8656
287 4AA 0.8655
288 JTA 0.8654
289 IJZ 0.8651
290 AY4 0.8647
291 KLK 0.8645
292 ALR 0.8641
293 IP2 0.8640
294 GNV 0.8639
295 K44 0.8639
296 RPQ 0.8630
297 465 0.8625
298 MRW 0.8624
299 6QF 0.8623
300 8W9 0.8623
301 6X9 0.8622
302 JKZ 0.8616
303 XFE 0.8611
304 YSO 0.8610
305 F2W 0.8610
306 MO8 0.8608
307 SYA 0.8605
308 4TU 0.8602
309 I3C 0.8601
310 67X 0.8593
311 THM 0.8592
312 CTS 0.8591
313 AIN 0.8584
314 6VD 0.8582
315 ANC 0.8580
316 PDC 0.8578
317 C2U 0.8576
318 LOG 0.8573
319 9LI 0.8573
320 CCV 0.8560
321 CKA 0.8556
322 9FL 0.8555
323 2HQ 0.8555
324 3C1 0.8550
325 G3E 0.8547
326 GSY 0.8546
327 FE DB1 0.8542
328 1SQ 0.8535
329 3C2 0.8530
330 2J9 0.8511
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
APoc FAQ
Feedback