Receptor
PDB id Resolution Class Description Source Keywords
1A26 2.25 Å EC: 2.4.2.30 THE CATALYTIC FRAGMENT OF POLY(ADP-RIBOSE) POLYMERASE COMPLE CARBA-NAD GALLUS GALLUS TRANSFERASE GLYCOSYLTRANSFERASE NAD(+) ADP-RIBOSYLTRANSFER
Ref.: THE MECHANISM OF THE ELONGATION AND BRANCHING REACT POLY(ADP-RIBOSE) POLYMERASE AS DERIVED FROM CRYSTAL STRUCTURES AND MUTAGENESIS. J.MOL.BIOL. V. 278 57 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CNA A:200;
Valid;
none;
submit data
662.46 C22 H30 N7 O13 P2 c1cc(...
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 17 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 (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 5XSU ic50 = 244 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 ic50 = 17 nM 8EC C15 H13 F N4 O S c1c(cc2c(c....
5 3GJW Ki = 0.005 uM GJW C16 H17 N3 O c1cc2n(c1)....
6 4L6S Kd = 0.003 uM 1WQ C21 H21 Cl N2 O2 C[C@H]1C(=....
7 4HHY ic50 = 0.0019 uM 15R C33 H30 F N5 O4 c1ccc2c(c1....
8 4UND - 2YQ C19 H14 F2 N6 O Cn1c(ncn1)....
9 5XST ic50 = 27 nM 8E6 C15 H13 F N4 O S c1c(cc2c(c....
10 3L3L Ki = 33 nM L3L C14 H17 N3 O2 c1cc2c(c(c....
11 4PJT ic50 = 0.57 nM 2YQ C19 H14 F2 N6 O Cn1c(ncn1)....
12 3L3M Ki = 0.006 uM A92 C19 H19 F N4 O c1cc(c2c(c....
13 2PAX ic50 = 0.18 uM 4AN C12 H8 N2 O2 c1cc2c(ccc....
14 3PAX ic50 = 10 uM 3MB C8 H9 N O2 COc1cccc(c....
15 1EFY Ki = 6 nM BZC C15 H13 N3 O2 COc1cccc(c....
16 1PAX - DHQ C10 H11 N O Cc1cccc2c1....
17 6I8T - H7Z C21 H29 N3 O2 C[C@@H]1c2....
18 6I8M - H7W C21 H29 N3 O2 C[C@H]1c2c....
19 1A26 - CNA C22 H30 N7 O13 P2 c1cc(c[n+]....
50% Homology Family (43)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 5XSU ic50 = 244 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 ic50 = 17 nM 8EC C15 H13 F N4 O S c1c(cc2c(c....
5 3GJW Ki = 0.005 uM GJW C16 H17 N3 O c1cc2n(c1)....
6 4L6S Kd = 0.003 uM 1WQ C21 H21 Cl N2 O2 C[C@H]1C(=....
7 4HHY ic50 = 0.0019 uM 15R C33 H30 F N5 O4 c1ccc2c(c1....
8 4UND - 2YQ C19 H14 F2 N6 O Cn1c(ncn1)....
9 5XST ic50 = 27 nM 8E6 C15 H13 F N4 O S c1c(cc2c(c....
10 3L3L Ki = 33 nM L3L C14 H17 N3 O2 c1cc2c(c(c....
11 4PJT ic50 = 0.57 nM 2YQ C19 H14 F2 N6 O Cn1c(ncn1)....
12 3L3M Ki = 0.006 uM A92 C19 H19 F N4 O c1cc(c2c(c....
13 4TVJ ic50 = 251 nM 09L C24 H23 F N4 O3 c1ccc2c(c1....
14 4ZZY Kd = 1.389 uM D7N C20 H24 F3 N3 O2 c1c(cc(c2c....
15 4PJV - 2YQ C19 H14 F2 N6 O Cn1c(ncn1)....
16 3KCZ - 3AB C7 H8 N2 O c1cc(cc(c1....
17 3KJD Kd = 2.9 nM 78P C13 H16 N4 O C[C@@]1(CC....
18 4ZZX Kd = 0.125 uM FSU C13 H16 N2 O3 COCCCN1Cc2....
19 3C4H Kd = 2 uM DRL C8 H10 N2 O S CC1=NC2=C(....
20 4L7P - M95 C20 H19 N3 O3 c1ccc(cc1)....
21 4L7L - 1VA C20 H21 N3 O3 c1ccc(cc1)....
22 4L7N - 1VB C19 H20 N4 O4 S C[C@@H](c1....
23 4L7R - M00 C15 H19 N3 O3 CC[C@@H](C....
24 4L6Z - 1DC C18 H18 N4 O2 C[C@@H](c1....
25 3FHB Kd > 2 uM GAB C7 H7 N O2 c1cc(cc(c1....
26 4L70 - 1V9 C20 H21 N3 O2 CC[C@@H](c....
27 4GV4 ic50 = 0.89 uM MEJ C19 H19 N3 O2 C[C@@H](c1....
28 4GV0 ic50 = 1.3 uM 8ME C18 H18 N4 O2 C[C@@H](c1....
29 4L7O - 1VD C22 H21 N5 O2 C[C@@H](c1....
30 4GV2 - 5ME C18 H18 N4 O2 C[C@H](c1c....
31 6NRG ic50 = 56 nM KYY C17 H12 F N5 O3 c1cc2c(c(o....
32 6NRJ ic50 = 36 nM KYJ C26 H20 N4 O4 c1ccc2c(c1....
33 6NRI ic50 = 27 nM KYM C25 H21 N5 O4 c1cc2c(c(c....
34 6NRF ic50 = 18 nM KYV C28 H25 N5 O4 c1ccc2c(c1....
35 6NRH ic50 = 55 nM KYP C25 H23 N5 O4 c1cc2c(c(o....
36 6BHV Kd = 5.87 uM DQV C22 H28 N6 O14 P2 c1cc(cc(c1....
37 2PAX ic50 = 0.18 uM 4AN C12 H8 N2 O2 c1cc2c(ccc....
38 3PAX ic50 = 10 uM 3MB C8 H9 N O2 COc1cccc(c....
39 1EFY Ki = 6 nM BZC C15 H13 N3 O2 COc1cccc(c....
40 1PAX - DHQ C10 H11 N O Cc1cccc2c1....
41 6I8T - H7Z C21 H29 N3 O2 C[C@@H]1c2....
42 6I8M - H7W C21 H29 N3 O2 C[C@H]1c2c....
43 1A26 - CNA C22 H30 N7 O13 P2 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CNA; Similar ligands found: 261
No: Ligand ECFP6 Tc MDL keys Tc
1 CNA 1 1
2 DND 0.644068 0.972973
3 NXX 0.644068 0.972973
4 NAD 0.642276 0.972603
5 A2D 0.62 0.958904
6 BA3 0.607843 0.958904
7 A3D 0.606299 0.959459
8 B4P 0.601942 0.958904
9 AP5 0.601942 0.958904
10 DQV 0.591667 0.972603
11 M33 0.590476 0.92
12 HEJ 0.584906 0.932432
13 ATP 0.584906 0.932432
14 AR6 0.579439 0.932432
15 AQP 0.579439 0.932432
16 APR 0.579439 0.932432
17 5FA 0.579439 0.932432
18 3OD 0.577586 0.933333
19 SAP 0.574074 0.884615
20 AGS 0.574074 0.884615
21 OAD 0.573913 0.933333
22 8LE 0.572727 0.884615
23 ADP 0.571429 0.932432
24 ACP 0.570093 0.907895
25 KG4 0.570093 0.933333
26 8LQ 0.566372 0.896104
27 AN2 0.566038 0.92
28 AT4 0.566038 0.896104
29 OOB 0.561404 0.945946
30 CA0 0.560748 0.933333
31 AD9 0.559633 0.907895
32 A3R 0.556522 0.897436
33 A1R 0.556522 0.897436
34 ACQ 0.54955 0.907895
35 9X8 0.547009 0.884615
36 5AL 0.544643 0.92
37 HQG 0.54386 0.92
38 45A 0.542857 0.881579
39 ABM 0.542857 0.881579
40 GTA 0.540323 0.9
41 NAX 0.539683 0.911392
42 A22 0.53913 0.945946
43 DLL 0.538462 0.945946
44 00A 0.538462 0.897436
45 1ZZ 0.537815 0.831325
46 PRX 0.536364 0.858974
47 ANP 0.535714 0.907895
48 6YZ 0.535088 0.907895
49 8LH 0.535088 0.896104
50 9JJ 0.532895 0.9
51 ADX 0.53211 0.841463
52 AMP NAD 0.530303 0.945946
53 WAQ 0.529412 0.873418
54 AMP 0.528846 0.905405
55 A 0.528846 0.905405
56 6V0 0.527559 0.910256
57 TXD 0.527559 0.922078
58 NAI 0.527559 0.922078
59 50T 0.527273 0.894737
60 ATF 0.526316 0.896104
61 B5M 0.52459 0.909091
62 OMR 0.523438 0.843373
63 TXE 0.523438 0.922078
64 NAP 0.521739 0.959459
65 SRP 0.521739 0.921053
66 8QN 0.521368 0.92
67 3UK 0.521008 0.933333
68 NHD 0.518797 0.945946
69 ADQ 0.516949 0.933333
70 PAJ 0.516949 0.875
71 4AD 0.516949 0.96
72 B5V 0.516667 0.921053
73 9SN 0.516393 0.886076
74 NAQ 0.514493 0.910256
75 AHX 0.512605 0.910256
76 F2R 0.511278 0.855422
77 NFD 0.511111 0.922078
78 ZID 0.510791 0.959459
79 SON 0.509091 0.896104
80 APC 0.508929 0.896104
81 5SV 0.508475 0.817073
82 25L 0.508197 0.945946
83 48N 0.507812 0.886076
84 NAE 0.507246 0.934211
85 A12 0.504587 0.896104
86 AP2 0.504587 0.896104
87 AMO 0.504202 0.946667
88 PR8 0.504132 0.864198
89 DZD 0.503704 0.898734
90 FA5 0.5 0.946667
91 PTJ 0.5 0.8625
92 ME8 0.5 0.853659
93 TXA 0.5 0.921053
94 B5Y 0.5 0.909091
95 FYA 0.5 0.92
96 BIS 0.5 0.873418
97 T5A 0.496241 0.878049
98 AP0 0.496183 0.886076
99 8ID 0.496183 0.923077
100 9ZA 0.495798 0.873418
101 9ZD 0.495798 0.873418
102 T99 0.495652 0.896104
103 GAP 0.495652 0.907895
104 TAT 0.495652 0.896104
105 ADP MG 0.495495 0.931507
106 SRA 0.495327 0.858974
107 NA0 0.492958 0.946667
108 A4P 0.492424 0.857143
109 UP5 0.492308 0.934211
110 4UV 0.492063 0.909091
111 LAD 0.491803 0.875
112 APC MG 0.491228 0.906667
113 AU1 0.491071 0.907895
114 LAQ 0.488372 0.831325
115 G3A 0.488189 0.910256
116 YAP 0.488 0.934211
117 NB8 0.487805 0.910256
118 DAL AMP 0.487395 0.92
119 N01 0.485507 0.945946
120 COD 0.485294 0.825581
121 4UU 0.484375 0.909091
122 AFH 0.484375 0.875
123 G5P 0.484375 0.910256
124 XAH 0.484127 0.853659
125 25A 0.483333 0.932432
126 OZV 0.483333 0.932432
127 NDC 0.482993 0.910256
128 EAD 0.482517 0.911392
129 4UW 0.480916 0.875
130 NDE 0.479452 0.946667
131 ADP PO3 0.478261 0.931507
132 ADV 0.478261 0.896104
133 ATP MG 0.478261 0.931507
134 80F 0.478261 0.878049
135 RBY 0.478261 0.896104
136 NJP 0.477941 0.96
137 IOT 0.477612 0.823529
138 139 0.474074 0.911392
139 ADJ 0.474074 0.865854
140 4TC 0.473684 0.910256
141 MYR AMP 0.472 0.831325
142 P1H 0.469388 0.888889
143 NGD 0.466667 0.923077
144 TYM 0.466165 0.946667
145 MAP 0.46281 0.884615
146 ALF ADP 0.462185 0.860759
147 ADP ALF 0.462185 0.860759
148 YLP 0.462121 0.833333
149 BT5 0.460432 0.823529
150 NAJ 0.459854 0.945946
151 ADP VO4 0.458333 0.92
152 VO4 ADP 0.458333 0.92
153 M24 0.457746 0.864198
154 TAP 0.455172 0.897436
155 YLC 0.451852 0.853659
156 YLB 0.451852 0.833333
157 GA7 0.450382 0.896104
158 7MD 0.450382 0.876543
159 HFD 0.449153 0.884615
160 JSQ 0.449153 0.884615
161 ADP BMA 0.448 0.933333
162 TYR AMP 0.446154 0.934211
163 AMP DBH 0.446154 0.907895
164 LMS 0.445455 0.797619
165 FB0 0.443709 0.797753
166 NAJ PZO 0.443662 0.886076
167 AHZ 0.443609 0.831325
168 0WD 0.442857 0.910256
169 A2R 0.442623 0.92
170 VMS 0.442623 0.781609
171 54H 0.442623 0.781609
172 7MC 0.441176 0.855422
173 PAP 0.440678 0.918919
174 ITT 0.439655 0.88
175 7D4 0.439655 0.846154
176 ARG AMP 0.439394 0.843373
177 TSB 0.439024 0.811765
178 8X1 0.439024 0.766667
179 AYB 0.438849 0.823529
180 A5A 0.438017 0.8
181 YLY 0.4375 0.823529
182 AOC 0.4375 0.789474
183 G5A 0.436975 0.793103
184 LEU LMS 0.436508 0.786517
185 TAD 0.43609 0.875
186 AVV 0.435484 0.8625
187 5AS 0.434783 0.752809
188 3AT 0.433333 0.906667
189 A A 0.433071 0.932432
190 BTX 0.432624 0.833333
191 2A5 0.432203 0.858974
192 DSZ 0.432 0.813953
193 LSS 0.432 0.775281
194 YLA 0.431655 0.833333
195 NPW 0.431655 0.9
196 52H 0.430894 0.772727
197 ATP A 0.430769 0.945205
198 ATP A A A 0.430769 0.945205
199 UPA 0.430657 0.922078
200 6AD 0.429752 0.851852
201 9K8 0.429688 0.728261
202 LPA AMP 0.42963 0.831325
203 ATR 0.428571 0.905405
204 N0B 0.428571 0.855422
205 NVA LMS 0.428571 0.786517
206 53H 0.427419 0.772727
207 6FA 0.425806 0.855422
208 ODP 0.425532 0.923077
209 NA7 0.425197 0.896104
210 SSA 0.422764 0.813953
211 MTA 0.422018 0.74359
212 P5A 0.421875 0.758242
213 NDO 0.421769 0.933333
214 NDP 0.421429 0.910256
215 NSS 0.420635 0.835294
216 FAD 0.420382 0.865854
217 FAS 0.420382 0.865854
218 8PZ 0.419847 0.835294
219 5N5 0.419048 0.786667
220 JB6 0.418605 0.873418
221 TXP 0.41844 0.910256
222 NZQ 0.41844 0.898734
223 7D3 0.417391 0.846154
224 EP4 0.416667 0.725
225 B1U 0.416667 0.769231
226 5CA 0.416 0.813953
227 5CD 0.415094 0.773333
228 3DH 0.414414 0.74359
229 A3P 0.413793 0.905405
230 ADN 0.413462 0.810811
231 RAB 0.413462 0.810811
232 XYA 0.413462 0.810811
233 AF3 ADP 3PG 0.413043 0.851852
234 DTA 0.412844 0.779221
235 4TA 0.412587 0.865854
236 NAJ PYZ 0.412162 0.843373
237 SFD 0.411392 0.747368
238 F2N 0.410714 0.827586
239 3AM 0.410714 0.866667
240 FDA 0.410256 0.825581
241 62F 0.409938 0.853659
242 FNK 0.409938 0.818182
243 DTP 0.409836 0.87013
244 AR6 AR6 0.407407 0.932432
245 P5F 0.407186 0.837209
246 PPS 0.406504 0.819277
247 ARU 0.40625 0.807229
248 YSA 0.406015 0.813953
249 AV2 0.403226 0.857143
250 649 0.402878 0.777778
251 XNP 0.402778 0.8875
252 A4D 0.401869 0.786667
253 DCA 0.401361 0.816092
254 ETB 0.401361 0.825581
255 FA9 0.4 0.878049
256 SMM 0.4 0.72093
257 GSU 0.4 0.793103
258 H1Q 0.4 0.893333
259 M2T 0.4 0.728395
260 5X8 0.4 0.779221
261 KAA 0.4 0.766667
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1efy.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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