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(...
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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: CNA; Similar ligands found: 274
No: Ligand ECFP6 Tc MDL keys Tc
1 CNA 1 1
2 DND 0.644068 0.972973
3 NAD 0.642276 0.972603
4 A2D 0.62 0.958904
5 BA3 0.607843 0.958904
6 NAD IBO 0.606557 0.958904
7 NAD TDB 0.606557 0.958904
8 A3D 0.606299 0.959459
9 B4P 0.601942 0.958904
10 AP5 0.601942 0.958904
11 DQV 0.591667 0.972603
12 M33 0.590476 0.92
13 ATP 0.584906 0.932432
14 HEJ 0.584906 0.932432
15 5FA 0.579439 0.932432
16 AR6 0.579439 0.932432
17 APR 0.579439 0.932432
18 AQP 0.579439 0.932432
19 3OD 0.577586 0.933333
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 A1R 0.556522 0.897436
33 A3R 0.556522 0.897436
34 QA7 0.552632 0.884615
35 ACQ 0.54955 0.907895
36 9X8 0.547009 0.884615
37 5AL 0.544643 0.92
38 HQG 0.54386 0.92
39 45A 0.542857 0.881579
40 ABM 0.542857 0.881579
41 GTA 0.540323 0.9
42 NAX 0.539683 0.911392
43 A22 0.53913 0.945946
44 DLL 0.538462 0.945946
45 JNT 0.538462 0.907895
46 00A 0.538462 0.897436
47 1ZZ 0.537815 0.831325
48 PRX 0.536364 0.858974
49 ANP 0.535714 0.907895
50 6YZ 0.535088 0.907895
51 8LH 0.535088 0.896104
52 9JJ 0.532895 0.9
53 ADX 0.53211 0.841463
54 AMP NAD 0.530303 0.945946
55 WAQ 0.529412 0.873418
56 AMP 0.528846 0.905405
57 A 0.528846 0.905405
58 TXD 0.527559 0.922078
59 6V0 0.527559 0.910256
60 NAI 0.527559 0.922078
61 50T 0.527273 0.894737
62 ATF 0.526316 0.896104
63 B5M 0.52459 0.909091
64 OMR 0.523438 0.843373
65 TXE 0.523438 0.922078
66 NAP 0.521739 0.959459
67 SRP 0.521739 0.921053
68 8QN 0.521368 0.92
69 3UK 0.521008 0.933333
70 NHD 0.518797 0.945946
71 4AD 0.516949 0.96
72 PAJ 0.516949 0.875
73 ADQ 0.516949 0.933333
74 B5V 0.516667 0.921053
75 9SN 0.516393 0.886076
76 NAQ 0.514493 0.910256
77 AHX 0.512605 0.910256
78 KMQ 0.512195 0.896104
79 F2R 0.511278 0.855422
80 NFD 0.511111 0.922078
81 ZID 0.510791 0.959459
82 NAD BBN 0.510067 0.878049
83 AMP MG 0.509434 0.917808
84 SON 0.509091 0.896104
85 APC 0.508929 0.896104
86 5SV 0.508475 0.817073
87 25L 0.508197 0.945946
88 48N 0.507812 0.886076
89 NAE 0.507246 0.934211
90 A12 0.504587 0.896104
91 AP2 0.504587 0.896104
92 AMO 0.504202 0.946667
93 PR8 0.504132 0.864198
94 DZD 0.503704 0.898734
95 NAD CJ3 0.503311 0.847059
96 PTJ 0.5 0.8625
97 TXA 0.5 0.921053
98 FYA 0.5 0.92
99 BIS 0.5 0.873418
100 ME8 0.5 0.853659
101 B5Y 0.5 0.909091
102 FA5 0.5 0.946667
103 T5A 0.496241 0.878049
104 L3W 0.496183 0.921053
105 8ID 0.496183 0.923077
106 AP0 0.496183 0.886076
107 9ZA 0.495798 0.873418
108 9ZD 0.495798 0.873418
109 TAT 0.495652 0.896104
110 T99 0.495652 0.896104
111 GAP 0.495652 0.907895
112 ADP MG 0.495495 0.931507
113 ADP BEF 0.495495 0.931507
114 SRA 0.495327 0.858974
115 NA0 0.492958 0.946667
116 A4P 0.492424 0.857143
117 UP5 0.492308 0.934211
118 4UV 0.492063 0.909091
119 LAD 0.491803 0.875
120 V2G 0.491379 0.8625
121 APC MG 0.491228 0.906667
122 AU1 0.491071 0.907895
123 LAQ 0.488372 0.831325
124 G3A 0.488189 0.910256
125 NB8 0.487805 0.910256
126 DAL AMP 0.487395 0.92
127 N01 0.485507 0.945946
128 COD 0.485294 0.825581
129 G5P 0.484375 0.910256
130 4UU 0.484375 0.909091
131 AFH 0.484375 0.875
132 XAH 0.484127 0.853659
133 25A 0.483333 0.932432
134 OZV 0.483333 0.932432
135 NDC 0.482993 0.910256
136 EAD 0.482517 0.911392
137 4UW 0.480916 0.875
138 NDE 0.479452 0.946667
139 ADV 0.478261 0.896104
140 ADP PO3 0.478261 0.931507
141 80F 0.478261 0.878049
142 RBY 0.478261 0.896104
143 ATP MG 0.478261 0.931507
144 NJP 0.477941 0.96
145 IOT 0.477612 0.823529
146 NAD NDT 0.475 0.739583
147 VO4 ADP 0.474576 0.907895
148 BEF ADP 0.474138 0.906667
149 139 0.474074 0.911392
150 ADJ 0.474074 0.865854
151 4TC 0.473684 0.910256
152 MYR AMP 0.472 0.831325
153 P1H 0.469388 0.888889
154 NGD 0.466667 0.923077
155 TYM 0.466165 0.946667
156 MAP 0.46281 0.884615
157 ANP MG 0.462185 0.92
158 ALF ADP 0.462185 0.860759
159 YLP 0.462121 0.833333
160 BT5 0.460432 0.823529
161 NAJ 0.459854 0.945946
162 M24 0.457746 0.864198
163 TAP 0.455172 0.897436
164 YLC 0.451852 0.853659
165 YLB 0.451852 0.833333
166 7MD 0.450382 0.876543
167 GA7 0.450382 0.896104
168 JSQ 0.449153 0.884615
169 HFD 0.449153 0.884615
170 ADP BMA 0.448 0.933333
171 AMP DBH 0.446154 0.907895
172 LMS 0.445455 0.797619
173 D4F 0.444444 0.876543
174 FB0 0.443709 0.797753
175 NAJ PZO 0.443662 0.886076
176 AHZ 0.443609 0.831325
177 0WD 0.442857 0.910256
178 A2R 0.442623 0.92
179 VMS 0.442623 0.781609
180 54H 0.442623 0.781609
181 7MC 0.441176 0.855422
182 PAP 0.440678 0.918919
183 7D4 0.439655 0.846154
184 ITT 0.439655 0.88
185 ARG AMP 0.439394 0.843373
186 8X1 0.439024 0.766667
187 TSB 0.439024 0.811765
188 AYB 0.438849 0.823529
189 A5A 0.438017 0.8
190 YLY 0.4375 0.823529
191 AOC 0.4375 0.789474
192 G5A 0.436975 0.793103
193 TAD 0.43609 0.875
194 AVV 0.435484 0.8625
195 5AS 0.434783 0.752809
196 3AT 0.433333 0.906667
197 BTX 0.432624 0.833333
198 2A5 0.432203 0.858974
199 LSS 0.432 0.775281
200 DSZ 0.432 0.813953
201 YLA 0.431655 0.833333
202 NPW 0.431655 0.9
203 52H 0.430894 0.772727
204 ATP A 0.430769 0.945205
205 ATP A A A 0.430769 0.945205
206 UPA 0.430657 0.922078
207 6AD 0.429752 0.851852
208 9K8 0.429688 0.728261
209 LPA AMP 0.42963 0.831325
210 N0B 0.428571 0.855422
211 ATR 0.428571 0.905405
212 NVA LMS 0.428571 0.786517
213 53H 0.427419 0.772727
214 6FA 0.425806 0.855422
215 ODP 0.425532 0.923077
216 LEU LMS 0.425197 0.764045
217 NA7 0.425197 0.896104
218 ALF ADP 3PG 0.423358 0.851852
219 SSA 0.422764 0.813953
220 MTA 0.422018 0.74359
221 P5A 0.421875 0.758242
222 NDO 0.421769 0.933333
223 NDP 0.421429 0.910256
224 NSS 0.420635 0.835294
225 FAS 0.420382 0.865854
226 FAD 0.420382 0.865854
227 8PZ 0.419847 0.835294
228 5N5 0.419048 0.786667
229 JB6 0.418605 0.873418
230 TXP 0.41844 0.910256
231 NZQ 0.41844 0.898734
232 7D3 0.417391 0.846154
233 EP4 0.416667 0.725
234 B1U 0.416667 0.769231
235 5CA 0.416 0.813953
236 5CD 0.415094 0.773333
237 3DH 0.414414 0.74359
238 A3P 0.413793 0.905405
239 ADN 0.413462 0.810811
240 RAB 0.413462 0.810811
241 XYA 0.413462 0.810811
242 AF3 ADP 3PG 0.413043 0.851852
243 DTA 0.412844 0.779221
244 4TA 0.412587 0.865854
245 NAJ PYZ 0.412162 0.843373
246 CUU 0.411765 0.906667
247 SFD 0.411392 0.747368
248 3AM 0.410714 0.866667
249 F2N 0.410714 0.827586
250 FDA 0.410256 0.825581
251 62F 0.409938 0.853659
252 FNK 0.409938 0.818182
253 DTP 0.409836 0.87013
254 AR6 AR6 0.407407 0.932432
255 P5F 0.407186 0.837209
256 PPS 0.406504 0.819277
257 ARU 0.40625 0.807229
258 YSA 0.406015 0.813953
259 AV2 0.403226 0.857143
260 K3E 0.402985 0.78481
261 649 0.402878 0.777778
262 XNP 0.402778 0.8875
263 A4D 0.401869 0.786667
264 DCA 0.401361 0.816092
265 ETB 0.401361 0.825581
266 5X8 0.4 0.779221
267 KAA 0.4 0.766667
268 V47 0.4 0.8
269 GSU 0.4 0.793103
270 38V 0.4 0.876543
271 M2T 0.4 0.728395
272 SMM 0.4 0.72093
273 H1Q 0.4 0.893333
274 FA9 0.4 0.878049
Similar Ligands (3D)
Ligand no: 1; Ligand: CNA; Similar ligands found: 0
No: Ligand Similarity coefficient
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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