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 COMPLEXED WITH CARBA-NAD GALLUS GALLUS TRANSFERASE GLYCOSYLTRANSFERASE NAD(+) ADP- RIBOSYLTRANSFERASE
Ref.: THE MECHANISM OF THE ELONGATION AND BRANCHING REACTION OF 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- RIBOSE) POLYMERASE COMPLEXED WITH A BENZIMIDAZOLE INHIBITOR GALLUS GALLUS CRYSTAL STRUCTURE BENZIMIDAZOLE INHIBITOR CATALYTIC FRAGMENT POLYMERASE TRANSFERASE
Ref.: RESISTANCE-MODIFYING AGENTS. 9. SYNTHESIS AND BIOLOGICAL PROPERTIES OF BENZIMIDAZOLE INHIBITORS OF THE DNA REPAIR ENZYME POLY(ADP-RIBOSE) POLYMERASE. J.MED.CHEM. V. 43 4084 2000
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 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 1A26 - CNA C22 H30 N7 O13 P2 c1cc(c[n+]....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 4R6E ic50 = 132 nM 3JD C19 H20 N4 O c1cc2cn(nc....
2 4ZZZ Kd = 0.087 uM FSU C13 H16 N2 O3 COCCCN1Cc2....
3 3GJW Ki = 0.005 uM GJW C16 H17 N3 O c1cc2n(c1)....
4 4L6S Kd = 0.003 uM 1WQ C21 H21 Cl N2 O2 C[C@H]1C(=....
5 4HHY ic50 = 0.0019 uM 15R C33 H30 F N5 O4 c1ccc2c(c1....
6 4UND - 2YQ C19 H14 F2 N6 O Cn1c(ncn1)....
7 3L3L Ki = 33 nM L3L C14 H17 N3 O2 c1cc2c(c(c....
8 4PJT ic50 = 0.57 nM 2YQ C19 H14 F2 N6 O Cn1c(ncn1)....
9 3L3M Ki = 0.006 uM A92 C19 H19 F N4 O c1cc(c2c(c....
10 2PAX ic50 = 0.18 uM 4AN C12 H8 N2 O2 c1cc2c(ccc....
11 3PAX ic50 = 10 uM 3MB C8 H9 N O2 COc1cccc(c....
12 1EFY Ki = 6 nM BZC C15 H13 N3 O2 COc1cccc(c....
13 1PAX - DHQ C10 H11 N O Cc1cccc2c1....
14 1A26 - CNA C22 H30 N7 O13 P2 c1cc(c[n+]....
50% Homology Family (32)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4TVJ ic50 = 251 nM 09L C24 H23 F N4 O3 c1ccc2c(c1....
2 4ZZY Kd = 1.389 uM D7N C20 H24 F3 N3 O2 c1c(cc(c2c....
3 4PJV - 2YQ C19 H14 F2 N6 O Cn1c(ncn1)....
4 3KCZ - 3AB C7 H8 N2 O c1cc(cc(c1....
5 3KJD Kd = 2.9 nM 78P C13 H16 N4 O C[C@@]1(CC....
6 4ZZX Kd = 0.125 uM FSU C13 H16 N2 O3 COCCCN1Cc2....
7 4R6E ic50 = 132 nM 3JD C19 H20 N4 O c1cc2cn(nc....
8 4ZZZ Kd = 0.087 uM FSU C13 H16 N2 O3 COCCCN1Cc2....
9 3GJW Ki = 0.005 uM GJW C16 H17 N3 O c1cc2n(c1)....
10 4L6S Kd = 0.003 uM 1WQ C21 H21 Cl N2 O2 C[C@H]1C(=....
11 4HHY ic50 = 0.0019 uM 15R C33 H30 F N5 O4 c1ccc2c(c1....
12 4UND - 2YQ C19 H14 F2 N6 O Cn1c(ncn1)....
13 3L3L Ki = 33 nM L3L C14 H17 N3 O2 c1cc2c(c(c....
14 4PJT ic50 = 0.57 nM 2YQ C19 H14 F2 N6 O Cn1c(ncn1)....
15 3L3M Ki = 0.006 uM A92 C19 H19 F N4 O c1cc(c2c(c....
16 3C4H Kd = 2 uM DRL C8 H10 N2 O S CC1=NC2=C(....
17 4L7P - M95 C20 H19 N3 O3 c1ccc(cc1)....
18 4L7L - 1VA C20 H21 N3 O3 c1ccc(cc1)....
19 4L7N - 1VB C19 H20 N4 O4 S C[C@@H](c1....
20 4L7R - M00 C15 H19 N3 O3 CC[C@@H](C....
21 4L6Z - 1DC C18 H18 N4 O2 C[C@@H](c1....
22 3FHB Kd > 2 uM GAB C7 H7 N O2 c1cc(cc(c1....
23 4L70 - 1V9 C20 H21 N3 O2 CC[C@@H](c....
24 4GV4 ic50 = 0.89 uM MEJ C19 H19 N3 O2 C[C@@H](c1....
25 4GV0 ic50 = 1.3 uM 8ME C18 H18 N4 O2 C[C@@H](c1....
26 4L7O - 1VD C22 H21 N5 O2 C[C@@H](c1....
27 4GV2 - 5ME C18 H18 N4 O2 C[C@H](c1c....
28 2PAX ic50 = 0.18 uM 4AN C12 H8 N2 O2 c1cc2c(ccc....
29 3PAX ic50 = 10 uM 3MB C8 H9 N O2 COc1cccc(c....
30 1EFY Ki = 6 nM BZC C15 H13 N3 O2 COc1cccc(c....
31 1PAX - DHQ C10 H11 N O Cc1cccc2c1....
32 1A26 - CNA C22 H30 N7 O13 P2 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CNA; Similar ligands found: 239
No: Ligand ECFP6 Tc MDL keys Tc
1 CNA 1 1
2 NXX 0.644068 0.972973
3 DND 0.644068 0.972973
4 NAD 0.642276 0.972603
5 A2D 0.62 0.958904
6 NAD IBO 0.608 0.909091
7 BA3 0.607843 0.958904
8 A3D 0.606299 0.959459
9 AP5 0.601942 0.958904
10 B4P 0.601942 0.958904
11 M33 0.590476 0.92
12 ATP 0.584906 0.932432
13 AQP 0.579439 0.932432
14 APR 0.579439 0.932432
15 AR6 0.579439 0.932432
16 5FA 0.579439 0.932432
17 3OD 0.577586 0.933333
18 SAP 0.574074 0.884615
19 AGS 0.574074 0.884615
20 OAD 0.573913 0.933333
21 ADP 0.571429 0.932432
22 ACP 0.570093 0.907895
23 AN2 0.566038 0.92
24 OOB 0.561404 0.945946
25 CA0 0.560748 0.933333
26 NAJ PYZ 0.559702 0.8875
27 AD9 0.559633 0.907895
28 A1R 0.556522 0.897436
29 ACQ 0.54955 0.907895
30 5AL 0.544643 0.92
31 ABM 0.542857 0.881579
32 GTA 0.540323 0.9
33 NAX 0.539683 0.911392
34 A22 0.53913 0.945946
35 00A 0.538462 0.897436
36 DLL 0.538462 0.945946
37 1ZZ 0.537815 0.831325
38 PRX 0.536364 0.858974
39 ANP 0.535714 0.907895
40 ADX 0.53211 0.841463
41 WAQ 0.529412 0.873418
42 AMP 0.528846 0.905405
43 A 0.528846 0.905405
44 TXD 0.527559 0.922078
45 6V0 0.527559 0.910256
46 NAI 0.527559 0.922078
47 50T 0.527273 0.894737
48 ATF 0.526316 0.896104
49 OMR 0.523438 0.843373
50 TXE 0.523438 0.922078
51 NAP 0.521739 0.959459
52 SRP 0.521739 0.921053
53 8QN 0.521368 0.92
54 3UK 0.521008 0.933333
55 NHD 0.518797 0.945946
56 4AD 0.516949 0.96
57 ADQ 0.516949 0.933333
58 PAJ 0.516949 0.875
59 9SN 0.516393 0.886076
60 NAQ 0.514493 0.910256
61 AHX 0.512605 0.910256
62 NFD 0.511111 0.922078
63 ZID 0.510791 0.959459
64 AMP NAD 0.510791 0.921053
65 NAD BBN 0.510067 0.878049
66 SON 0.509091 0.896104
67 APC 0.508929 0.896104
68 5SV 0.508475 0.817073
69 25L 0.508197 0.945946
70 48N 0.507812 0.886076
71 NAE 0.507246 0.934211
72 AMP MG 0.504673 0.881579
73 A12 0.504587 0.896104
74 AP2 0.504587 0.896104
75 AMO 0.504202 0.946667
76 PR8 0.504132 0.864198
77 DZD 0.503704 0.898734
78 NAD CJ3 0.503311 0.847059
79 FA5 0.5 0.946667
80 FYA 0.5 0.92
81 BIS 0.5 0.873418
82 TXA 0.5 0.921053
83 ME8 0.5 0.853659
84 PTJ 0.5 0.8625
85 T5A 0.496241 0.878049
86 8ID 0.496183 0.923077
87 AP0 0.496183 0.886076
88 TAT 0.495652 0.896104
89 GAP 0.495652 0.907895
90 SRA 0.495327 0.858974
91 NA0 0.492958 0.946667
92 A4P 0.492424 0.857143
93 UP5 0.492308 0.934211
94 4UV 0.492063 0.909091
95 LAD 0.491803 0.875
96 ADP MG 0.491071 0.894737
97 AU1 0.491071 0.907895
98 LAQ 0.488372 0.831325
99 G3A 0.488189 0.910256
100 YAP 0.488 0.934211
101 NB8 0.487805 0.910256
102 ADP BEF 0.486726 0.871795
103 BEF ADP 0.486726 0.871795
104 N01 0.485507 0.945946
105 COD 0.485294 0.825581
106 AFH 0.484375 0.875
107 4UU 0.484375 0.909091
108 G5P 0.484375 0.910256
109 XAH 0.484127 0.853659
110 25A 0.483333 0.932432
111 NDC 0.482993 0.910256
112 EAD 0.482517 0.911392
113 4UW 0.480916 0.875
114 NDE 0.479452 0.946667
115 ADP PO3 0.478261 0.931507
116 RBY 0.478261 0.896104
117 ADV 0.478261 0.896104
118 NJP 0.477941 0.96
119 IOT 0.477612 0.823529
120 DAL AMP 0.475 0.92
121 NAD NDT 0.475 0.739583
122 ATP MG 0.474138 0.894737
123 ADJ 0.474074 0.865854
124 139 0.474074 0.911392
125 4TC 0.473684 0.910256
126 MYR AMP 0.472 0.831325
127 P1H 0.469388 0.888889
128 NGD 0.466667 0.923077
129 NAD TDB 0.466258 0.705882
130 TYM 0.466165 0.946667
131 MAP 0.46281 0.884615
132 ADP ALF 0.462185 0.860759
133 ALF ADP 0.462185 0.860759
134 YLP 0.462121 0.833333
135 BT5 0.460432 0.823529
136 NAJ 0.459854 0.945946
137 ANP MG 0.458333 0.884615
138 ADP VO4 0.458333 0.92
139 VO4 ADP 0.458333 0.92
140 M24 0.457746 0.864198
141 TAP 0.455172 0.897436
142 YLC 0.451852 0.853659
143 YLB 0.451852 0.833333
144 7MD 0.450382 0.876543
145 ADP BMA 0.448 0.933333
146 AMP DBH 0.446154 0.907895
147 FB0 0.443709 0.797753
148 NAJ PZO 0.443662 0.886076
149 AHZ 0.443609 0.831325
150 0WD 0.442857 0.910256
151 54H 0.442623 0.781609
152 A2R 0.442623 0.92
153 VMS 0.442623 0.781609
154 7MC 0.441176 0.855422
155 PAP 0.440678 0.918919
156 7D4 0.439655 0.846154
157 ITT 0.439655 0.88
158 TSB 0.439024 0.811765
159 AYB 0.438849 0.823529
160 TYR AMP 0.438462 0.946667
161 A5A 0.438017 0.8
162 YLY 0.4375 0.823529
163 AOC 0.4375 0.789474
164 G5A 0.436975 0.793103
165 TAD 0.43609 0.875
166 AVV 0.435484 0.8625
167 5AS 0.434783 0.752809
168 3AT 0.433333 0.906667
169 A A 0.433071 0.932432
170 BTX 0.432624 0.833333
171 2A5 0.432203 0.858974
172 DSZ 0.432 0.813953
173 LSS 0.432 0.775281
174 NPW 0.431655 0.9
175 YLA 0.431655 0.833333
176 52H 0.430894 0.772727
177 ATP A A A 0.430769 0.945205
178 UPA 0.430657 0.922078
179 6AD 0.429752 0.851852
180 LPA AMP 0.42963 0.831325
181 N0B 0.428571 0.855422
182 ATR 0.428571 0.905405
183 53H 0.427419 0.772727
184 6FA 0.425806 0.855422
185 ODP 0.425532 0.923077
186 NA7 0.425197 0.896104
187 LEU LMS 0.425197 0.795455
188 ALF ADP 3PG 0.423358 0.851852
189 LA8 ALF 3PG 0.423358 0.851852
190 SSA 0.422764 0.813953
191 ARG AMP 0.422222 0.843373
192 MTA 0.422018 0.74359
193 P5A 0.421875 0.758242
194 NDO 0.421769 0.933333
195 NDP 0.421429 0.910256
196 NSS 0.420635 0.835294
197 FAD 0.420382 0.865854
198 FAS 0.420382 0.865854
199 5N5 0.419048 0.786667
200 JB6 0.418605 0.873418
201 TXP 0.41844 0.910256
202 NZQ 0.41844 0.898734
203 7D3 0.417391 0.846154
204 NVA LMS 0.417323 0.795455
205 EP4 0.416667 0.725
206 5CA 0.416 0.813953
207 5CD 0.415094 0.773333
208 3DH 0.414414 0.74359
209 A3P 0.413793 0.905405
210 XYA 0.413462 0.810811
211 ADN 0.413462 0.810811
212 RAB 0.413462 0.810811
213 AF3 ADP 3PG 0.413043 0.851852
214 DTA 0.412844 0.779221
215 4TA 0.412587 0.865854
216 SFD 0.411392 0.747368
217 3AM 0.410714 0.866667
218 F2N 0.410714 0.827586
219 FDA 0.410256 0.825581
220 FNK 0.409938 0.818182
221 62F 0.409938 0.853659
222 DTP 0.409836 0.87013
223 AR6 AR6 0.407407 0.932432
224 P5F 0.407186 0.837209
225 PPS 0.406504 0.819277
226 ARU 0.40625 0.807229
227 YSA 0.406015 0.813953
228 AV2 0.403226 0.857143
229 649 0.402878 0.777778
230 XNP 0.402778 0.8875
231 A4D 0.401869 0.786667
232 DCA 0.401361 0.816092
233 ETB 0.401361 0.825581
234 5X8 0.4 0.779221
235 GSU 0.4 0.793103
236 KAA 0.4 0.766667
237 M2T 0.4 0.728395
238 FA9 0.4 0.878049
239 SMM 0.4 0.72093
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1EFY; Ligand: BZC; Similar sites found: 11
This union binding pocket(no: 1) in the query (biounit: 1efy.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3Q9O NAD 0.0000287 0.50756 1.14286
2 1XK9 P34 0.00005681 0.49468 2.7907
3 4H03 NAD 0.006548 0.40853 3.14286
4 1OG1 TAD 0.0003852 0.45857 4.42478
5 5EWK P34 0.0003485 0.40069 4.5
6 1GZF NAD 0.00707 0.40361 5.21327
7 2A9K NAD 0.007856 0.40161 5.38117
8 3ESS 18N 0.00000001748 0.51137 5.65217
9 3B82 NAD 0.00002059 0.51838 6.28571
10 4YC0 5OF 0.00008787 0.48862 10.8787
11 4XSH NAI 0.00609 0.40981 25.1142
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