Receptor
PDB id Resolution Class Description Source Keywords
3L3L 2.5 Å EC: 2.4.2.30 PARP COMPLEXED WITH A906894 HOMO SAPIENS PROTEIN-INHIBITOR COMPLEX ADP-RIBOSYLATION DNA DAMAGE DNADNA-BINDING GLYCOSYLTRANSFERASE METAL-BINDING NAD NUCLEPHOSPHOPROTEIN TRANSCRIPTION TRANSCRIPTION REGULATION TRANSFERASE TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: DISCOVERY AND SAR OF SUBSTITUTED 3-OXOISOINDOLINE-4-CARBOXAMIDES AS POTENT INHIBITOR POLY(ADP-RIBOSE) POLYMERASE (PARP) FOR THE TREATMEN CANCER. BIOORG.MED.CHEM.LETT. V. 20 1023 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
L3L A:351;
Valid;
none;
Ki = 33 nM
259.304 C14 H17 N3 O2 c1cc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4PJT 2.35 Å EC: 2.4.2.30 STRUCTURE OF PARP1 CATALYTIC DOMAIN BOUND TO INHIBITOR BMN 6 HOMO SAPIENS PARP1 INHIBITOR COMPLEX TRANSFERASE-TRANSFERASE INHIBITOR
Ref.: STRUCTURAL BASIS FOR THE INHIBITION OF POLY(ADP-RIB POLYMERASES 1 AND 2 BY BMN 673, A POTENT INHIBITOR FROM DIHYDROPYRIDOPHTHALAZINONE. ACTA CRYSTALLOGR.,SECT.F V. 70 1143 2014
Members (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 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....
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: L3L; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 L3L 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: L3L; Similar ligands found: 394
No: Ligand Similarity coefficient
1 6TJ 0.9728
2 NU3 0.9403
3 78P 0.9392
4 3JC 0.9392
5 KMP 0.9381
6 4L2 0.9379
7 AGI 0.9358
8 NYJ 0.9347
9 F40 0.9343
10 57D 0.9328
11 NAR 0.9316
12 3WJ 0.9316
13 LP8 0.9290
14 KWB 0.9285
15 IDD 0.9272
16 DFL 0.9248
17 7L4 0.9245
18 8HH 0.9242
19 0OK 0.9238
20 ZRL 0.9208
21 JOH 0.9204
22 5NN 0.9203
23 DDC 0.9203
24 3F4 0.9203
25 VT3 0.9199
26 RGK 0.9196
27 Q5M 0.9195
28 M3W 0.9195
29 4K2 0.9195
30 EMU 0.9191
31 3GX 0.9189
32 0SY 0.9189
33 CWE 0.9183
34 WLH 0.9181
35 3WN 0.9176
36 3WO 0.9176
37 P4L 0.9175
38 BIE 0.9170
39 SZ5 0.9169
40 H32 0.9165
41 CUH 0.9157
42 20D 0.9150
43 B4L 0.9148
44 DXK 0.9144
45 AJ4 0.9142
46 JO8 0.9139
47 3WL 0.9138
48 4F8 0.9132
49 CC6 0.9129
50 3WK 0.9123
51 25F 0.9122
52 E9L 0.9121
53 YE7 0.9115
54 7EH 0.9115
55 5WT 0.9113
56 9CE 0.9110
57 1Q4 0.9107
58 6BK 0.9104
59 DFV 0.9093
60 CHQ 0.9093
61 FNT 0.9092
62 JO5 0.9090
63 ZRK 0.9090
64 CMG 0.9089
65 3D8 0.9089
66 GI1 0.9082
67 HA6 0.9079
68 LU2 0.9078
69 OA4 0.9078
70 H2W 0.9077
71 Y70 0.9077
72 1V1 0.9075
73 1V4 0.9073
74 CDJ 0.9071
75 6DQ 0.9070
76 15Q 0.9069
77 W8L 0.9061
78 1V3 0.9058
79 NIY 0.9057
80 AKD 0.9054
81 IK1 0.9051
82 5P3 0.9050
83 FSU 0.9047
84 KLV 0.9046
85 DX7 0.9044
86 6QT 0.9043
87 AVX 0.9039
88 A73 0.9038
89 12R 0.9038
90 LI4 0.9036
91 697 0.9036
92 WUB 0.9035
93 CUT 0.9032
94 ALR 0.9029
95 NKI 0.9024
96 LVY 0.9020
97 BZC 0.9018
98 AJD 0.9015
99 JTA 0.8998
100 GNV 0.8994
101 A4V 0.8993
102 5E1 0.8986
103 DE7 0.8982
104 OUA 0.8982
105 X0T 0.8978
106 6JO 0.8978
107 DQH 0.8977
108 92O 0.8977
109 4CN 0.8968
110 3DE 0.8968
111 MUX 0.8965
112 QC1 0.8964
113 SAK 0.8962
114 1FL 0.8961
115 6NZ 0.8959
116 GNY 0.8955
117 MBP 0.8954
118 O9Q 0.8953
119 XDL XYP 0.8950
120 4GP 0.8949
121 XIL 0.8948
122 S0G 0.8942
123 H4B 0.8939
124 5DE 0.8938
125 RVE 0.8937
126 YEX 0.8937
127 5E5 0.8936
128 HKK 0.8936
129 P9I 0.8933
130 555 0.8930
131 XIF XYP 0.8930
132 GEN 0.8928
133 TGW 0.8928
134 2QU 0.8926
135 U14 0.8925
136 6XC 0.8924
137 5B2 0.8924
138 XYP XIF 0.8923
139 4FF 0.8922
140 MUR 0.8922
141 6GP 0.8921
142 CFK 0.8920
143 FY8 0.8919
144 6ZW 0.8919
145 UN4 0.8918
146 E6Q 0.8915
147 7VF 0.8914
148 KP2 0.8914
149 1QV 0.8913
150 6DE 0.8913
151 GNJ 0.8910
152 ZEA 0.8910
153 AJ6 0.8906
154 6J3 0.8905
155 7A9 0.8905
156 MHB 0.8905
157 0J4 0.8904
158 3QI 0.8904
159 PP1 0.8903
160 QUE 0.8901
161 TQ1 0.8901
162 XYP XDN 0.8900
163 XYP XYP 0.8898
164 DH2 0.8897
165 3Y7 0.8894
166 B2L 0.8889
167 5WS 0.8887
168 WL3 0.8886
169 ABJ 0.8884
170 H35 0.8884
171 2QV 0.8883
172 553 0.8881
173 5E2 0.8875
174 3AK 0.8870
175 F5C 0.8869
176 UQ1 0.8868
177 MRI 0.8867
178 OX2 0.8867
179 2AN 0.8865
180 C4E 0.8865
181 2LX 0.8862
182 BIO 0.8862
183 FCW 0.8859
184 UAY 0.8859
185 G6P 0.8857
186 CJZ 0.8857
187 5E4 0.8857
188 FHI 0.8855
189 TR4 0.8853
190 PLP 0.8851
191 PP2 0.8850
192 2WU 0.8849
193 4YF 0.8848
194 JSX 0.8843
195 NPZ 0.8839
196 S98 0.8838
197 KF5 0.8836
198 C93 0.8832
199 EV2 0.8831
200 ZHA 0.8830
201 7NU 0.8828
202 509 0.8827
203 SGW 0.8827
204 AYS 0.8826
205 2GQ 0.8826
206 LWS 0.8826
207 NW1 0.8823
208 AZC 0.8822
209 Q0K 0.8819
210 GVI 0.8819
211 BJ4 0.8819
212 JNW 0.8817
213 5F1 0.8814
214 PNX 0.8813
215 4GU 0.8812
216 KOM 0.8809
217 8OB 0.8807
218 BGU 0.8805
219 FF2 0.8805
220 4YE 0.8804
221 GA2 0.8803
222 CC5 0.8802
223 CR1 0.8802
224 5AD 0.8801
225 2P3 0.8801
226 XDN XYP 0.8800
227 ZSP 0.8800
228 56N 0.8796
229 NTF 0.8796
230 PIQ 0.8796
231 5DN 0.8794
232 2JX 0.8793
233 4G2 0.8792
234 AUY 0.8791
235 3CA 0.8789
236 ELH 0.8789
237 CBE 0.8788
238 H2B 0.8787
239 RUG 0.8786
240 S1D 0.8786
241 CG 0.8784
242 244 0.8783
243 2FA 0.8783
244 D64 0.8782
245 833 0.8778
246 5V7 0.8776
247 AB3 0.8774
248 47V 0.8770
249 MYC 0.8770
250 BG6 0.8770
251 NAL 0.8770
252 AP6 0.8767
253 OSY 0.8763
254 TRP 0.8760
255 5I5 0.8760
256 6HP 0.8760
257 H75 0.8760
258 EF2 0.8760
259 M3F 0.8757
260 MXD 0.8757
261 FER 0.8756
262 BBY 0.8756
263 ID8 0.8753
264 DT7 0.8751
265 IMK 0.8749
266 VBC 0.8748
267 HFT 0.8748
268 NPL 0.8747
269 HO4 0.8746
270 TLF 0.8742
271 BDI 0.8741
272 MIL 0.8739
273 B52 0.8739
274 2D2 0.8739
275 22L 0.8738
276 U12 0.8738
277 TQ3 0.8738
278 NEU 0.8735
279 OSB 0.8735
280 SGV 0.8734
281 4RV 0.8734
282 7M5 0.8734
283 B2E 0.8734
284 JRE 0.8733
285 H52 0.8730
286 V2Z 0.8730
287 JOB 0.8729
288 0DF 0.8729
289 4R1 0.8727
290 ADN 0.8725
291 9F8 0.8724
292 M77 0.8722
293 KTM 0.8722
294 HBI 0.8721
295 5KN 0.8718
296 BHS 0.8718
297 FYR 0.8716
298 ZIP 0.8713
299 QME 0.8708
300 6EL 0.8708
301 0FR 0.8708
302 51Y 0.8707
303 F4U 0.8705
304 R4E 0.8704
305 CL9 0.8704
306 XYS XYP 0.8703
307 GMP 0.8702
308 GI4 0.8701
309 0OP 0.8701
310 U13 0.8699
311 FT6 0.8697
312 XTS 0.8696
313 P2L 0.8696
314 N2M 0.8696
315 4AB 0.8694
316 CJB 0.8694
317 IKY 0.8690
318 96Z 0.8688
319 9FH 0.8687
320 GNG 0.8686
321 5WK 0.8682
322 2L2 0.8681
323 X8E 0.8681
324 ZJB 0.8681
325 MG7 0.8680
326 H7S 0.8679
327 AQN 0.8677
328 5WM 0.8677
329 34L 0.8672
330 22T 0.8671
331 SU9 0.8670
332 TH1 0.8670
333 MQ1 0.8667
334 OUG 0.8664
335 GJK 0.8663
336 O9Z 0.8662
337 LM7 0.8660
338 UN9 0.8660
339 NEO 0.8657
340 53X 0.8656
341 3D1 0.8656
342 5FD 0.8654
343 BHM 0.8654
344 PE2 0.8650
345 B4O 0.8647
346 UX0 0.8647
347 8UY 0.8645
348 1HP 0.8641
349 Q9G 0.8640
350 5XL 0.8638
351 NXY 0.8633
352 AVA 0.8632
353 SIJ 0.8631
354 26A 0.8630
355 2LT 0.8630
356 3JM 0.8626
357 AXX 0.8626
358 PMP 0.8624
359 5P7 0.8622
360 47X 0.8620
361 XYP XYS 0.8619
362 Y0V 0.8618
363 DT9 0.8618
364 6UW 0.8616
365 3L1 0.8611
366 AH3 0.8611
367 Q8G 0.8610
368 F18 0.8609
369 Q8D 0.8609
370 3RH 0.8608
371 AC2 0.8606
372 NOC 0.8603
373 DKX 0.8603
374 CTE 0.8602
375 Q9T 0.8601
376 ITE 0.8598
377 YIP 0.8598
378 KTV 0.8593
379 2XY 0.8593
380 SQM 0.8589
381 RGG 0.8587
382 S60 0.8584
383 GAT 0.8580
384 GQZ 0.8578
385 DL6 0.8572
386 ARJ 0.8571
387 YE6 0.8567
388 CDY 0.8564
389 7GP 0.8563
390 P83 0.8555
391 5YA 0.8553
392 AD3 0.8532
393 977 0.8519
394 9KZ 0.8516
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4PJT; Ligand: 2YQ; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 4pjt.bio2) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 6W65 T9D 10.1083
Pocket No.: 2; Query (leader) PDB : 4PJT; Ligand: 2YQ; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 4pjt.bio3) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 6W65 T9D 10.1083
Pocket No.: 3; Query (leader) PDB : 4PJT; Ligand: 2YQ; Similar sites found with APoc: 1
This union binding pocket(no: 3) in the query (biounit: 4pjt.bio4) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 6W65 T9D 10.1083
Pocket No.: 4; Query (leader) PDB : 4PJT; Ligand: 2YQ; Similar sites found with APoc: 2
This union binding pocket(no: 4) in the query (biounit: 4pjt.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 3ESS 18N 5.65217
2 6W65 T9D 10.1083
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