Receptor
PDB id Resolution Class Description Source Keywords
6I0Z 1.77 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF FASCIN IN COMPLEX WITH COMPOUND 1 HOMO SAPIENS ACTIN BUNDLING SMALL MOLECULE INHIBITION STRUCTURAL PROTEI
Ref.: STRUCTURE-BASED DESIGN, SYNTHESIS AND BIOLOGICAL EV OF A NOVEL SERIES OF ISOQUINOLONE AND PYRAZOLO[4,3-C]PYRIDINE INHIBITORS OF FASCIN 1 AS P ANTI-METASTATIC AGENTS. BIOORG.MED.CHEM.LETT. V. 29 1023 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GZQ B:501;
A:501;
 Valid;
Valid;
 none;
none;
 Kd = 92 uM
218.08 C9 H9 Cl2 N O CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6I18 1.49 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF FASCIN IN COMPLEX WITH BDP-13176 HOMO SAPIENS ACTIN BUNDLING SMALL MOLECULE INHIBITION STRUCTURAL PROTEI
Ref.: STRUCTURE-BASED DESIGN, SYNTHESIS AND BIOLOGICAL EV OF A NOVEL SERIES OF ISOQUINOLONE AND PYRAZOLO[4,3-C]PYRIDINE INHIBITORS OF FASCIN 1 AS P ANTI-METASTATIC AGENTS. BIOORG.MED.CHEM.LETT. V. 29 1023 2019
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6I12 Kd = 2.7 uM H08 C21 H17 Cl N4 O2 Cn1cc(cn1)....
2 6I13 Kd = 7.6 uM H0Q C21 H17 Cl N4 O2 Cn1cc(cn1)....
3 6I14 Kd = 1.5 uM GZN C21 H16 Cl2 N4 O2 Cn1cc(cn1)....
4 6I10 Kd = 29.5 uM GZK C16 H14 Cl2 N4 O3 S c1cc(c(cc1....
5 6I15 - GZT C15 H12 F2 N2 O4 CNC(=O)C1=....
6 6I16 - H0B C20 H15 Cl2 N5 O2 Cn1cc(cn1)....
7 6I11 Kd = 29.3 uM H0H C21 H18 N4 O2 Cn1cc(cn1)....
8 6I17 Kd = 0.25 uM GZW C25 H24 Cl2 N6 O2 Cn1cc(cn1)....
9 6I0Z Kd = 92 uM GZQ C9 H9 Cl2 N O CC(=O)N(C)....
10 6I18 Kd = 85 nM H0N C24 H22 Cl2 N6 O2 c1cc(c(cc1....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 6I12 Kd = 2.7 uM H08 C21 H17 Cl N4 O2 Cn1cc(cn1)....
2 6I13 Kd = 7.6 uM H0Q C21 H17 Cl N4 O2 Cn1cc(cn1)....
3 6I14 Kd = 1.5 uM GZN C21 H16 Cl2 N4 O2 Cn1cc(cn1)....
4 6I10 Kd = 29.5 uM GZK C16 H14 Cl2 N4 O3 S c1cc(c(cc1....
5 6I15 - GZT C15 H12 F2 N2 O4 CNC(=O)C1=....
6 6I16 - H0B C20 H15 Cl2 N5 O2 Cn1cc(cn1)....
7 6I11 Kd = 29.3 uM H0H C21 H18 N4 O2 Cn1cc(cn1)....
8 6I17 Kd = 0.25 uM GZW C25 H24 Cl2 N6 O2 Cn1cc(cn1)....
9 6I0Z Kd = 92 uM GZQ C9 H9 Cl2 N O CC(=O)N(C)....
10 6I18 Kd = 85 nM H0N C24 H22 Cl2 N6 O2 c1cc(c(cc1....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 6I12 Kd = 2.7 uM H08 C21 H17 Cl N4 O2 Cn1cc(cn1)....
2 6I13 Kd = 7.6 uM H0Q C21 H17 Cl N4 O2 Cn1cc(cn1)....
3 6I14 Kd = 1.5 uM GZN C21 H16 Cl2 N4 O2 Cn1cc(cn1)....
4 6I10 Kd = 29.5 uM GZK C16 H14 Cl2 N4 O3 S c1cc(c(cc1....
5 6I15 - GZT C15 H12 F2 N2 O4 CNC(=O)C1=....
6 6I16 - H0B C20 H15 Cl2 N5 O2 Cn1cc(cn1)....
7 6I11 Kd = 29.3 uM H0H C21 H18 N4 O2 Cn1cc(cn1)....
8 6I17 Kd = 0.25 uM GZW C25 H24 Cl2 N6 O2 Cn1cc(cn1)....
9 6I0Z Kd = 92 uM GZQ C9 H9 Cl2 N O CC(=O)N(C)....
10 6I18 Kd = 85 nM H0N C24 H22 Cl2 N6 O2 c1cc(c(cc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GZQ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 GZQ 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: GZQ; Similar ligands found: 491
No: Ligand Similarity coefficient
1 HHH 0.9575
2 MS9 0.9543
3 2FY 0.9533
4 HHT 0.9492
5 ODO 0.9453
6 2C2 0.9433
7 92K 0.9428
8 23J 0.9423
9 SDF 0.9390
10 1WC 0.9341
11 HDH 0.9336
12 SHA 0.9317
13 86L 0.9313
14 NFM 0.9293
15 T9G 0.9290
16 R9S 0.9277
17 4HP 0.9277
18 4VY 0.9270
19 46P 0.9267
20 IPB 0.9257
21 EPR 0.9256
22 8OZ 0.9256
23 DJN 0.9249
24 4M0 0.9236
25 A3M 0.9227
26 BHA 0.9223
27 QUS 0.9217
28 DOB 0.9212
29 SYG 0.9211
30 OTR 0.9208
31 IFG 0.9206
32 TYL 0.9202
33 CFA 0.9195
34 HNK 0.9189
35 173 0.9188
36 FA0 0.9184
37 NAG 0.9183
38 L13 0.9169
39 NOK 0.9166
40 54Z 0.9160
41 7MX 0.9159
42 2AL 0.9157
43 F69 0.9154
44 97T 0.9147
45 LNR 0.9145
46 57O 0.9142
47 2CL 0.9139
48 0JD 0.9135
49 IAC 0.9133
50 9RW 0.9125
51 GRO 0.9124
52 3C4 0.9121
53 DC5 0.9114
54 HNH 0.9113
55 52C 0.9105
56 OMD 0.9103
57 AEG 0.9101
58 5CU 0.9099
59 TVP 0.9099
60 SBK 0.9098
61 RMN 0.9096
62 SQ7 0.9089
63 J9Q 0.9083
64 SAF 0.9081
65 SMN 0.9079
66 HNL 0.9079
67 4AA 0.9077
68 NCT 0.9074
69 6FZ 0.9071
70 APG 0.9069
71 7FF 0.9066
72 L99 0.9065
73 MPK 0.9065
74 S24 0.9064
75 5HY 0.9059
76 ISZ 0.9053
77 5VL 0.9053
78 MSR 0.9049
79 GWM 0.9047
80 A2G 0.9044
81 QIC 0.9041
82 NIZ 0.9038
83 KP6 0.9029
84 LFC 0.9028
85 0LH 0.9027
86 PH3 0.9027
87 ICB 0.9014
88 FTV 0.9008
89 OQC 0.9007
90 PRZ 0.9004
91 NVU 0.9003
92 I3E 0.9003
93 IT9 0.9003
94 3BU 0.9003
95 BHO 0.9002
96 Z5P 0.8995
97 B3U 0.8994
98 TSR 0.8994
99 CH9 0.8992
100 4FA 0.8986
101 0QW 0.8982
102 GLO 0.8978
103 41K 0.8978
104 091 0.8975
105 BNL 0.8975
106 56D 0.8974
107 CPZ 0.8973
108 FP1 0.8973
109 YRL 0.8971
110 61M 0.8970
111 I1E 0.8970
112 YPN 0.8969
113 XEN 0.8968
114 PJW 0.8967
115 KTJ 0.8966
116 QY9 0.8964
117 NSG 0.8961
118 1Z6 0.8960
119 C1M 0.8960
120 AEF 0.8959
121 9RH 0.8958
122 2LP 0.8958
123 HWD 0.8954
124 GVG 0.8953
125 E7Z 0.8952
126 NDG 0.8950
127 MQB 0.8950
128 SOR 0.8949
129 BDP 0.8946
130 TSU 0.8945
131 A4T 0.8944
132 9PY 0.8943
133 A4N 0.8943
134 DHY 0.8942
135 PAC 0.8942
136 TYE 0.8941
137 A9K 0.8940
138 AC6 0.8940
139 F4E 0.8939
140 QBS 0.8938
141 TSS 0.8938
142 PYU 0.8937
143 HMH 0.8932
144 A9P 0.8930
145 069 0.8927
146 PZI 0.8926
147 F52 0.8926
148 54E 0.8923
149 FEH 0.8919
150 MP5 0.8918
151 NGA 0.8917
152 LPK 0.8916
153 RBJ 0.8914
154 92G 0.8912
155 3SK 0.8911
156 NPO 0.8910
157 TAG 0.8909
158 FA1 0.8909
159 ALE 0.8905
160 1LN 0.8904
161 1XA 0.8904
162 AKG 0.8902
163 JF6 0.8902
164 TT4 0.8900
165 B2Y 0.8900
166 BE2 0.8898
167 JZ4 0.8898
168 F9P 0.8896
169 SNU 0.8894
170 MXN 0.8894
171 CIT 0.8894
172 3MF 0.8893
173 3U4 0.8893
174 1DJ 0.8893
175 JKE 0.8892
176 SAN 0.8892
177 HPP 0.8890
178 MNN 0.8889
179 IOS 0.8888
180 YI6 0.8887
181 OHP 0.8884
182 CN0 0.8883
183 DQA 0.8879
184 JRB 0.8878
185 1FD 0.8875
186 SAL 0.8875
187 261 0.8873
188 IP0 0.8873
189 PHE 0.8872
190 1F1 0.8871
191 MTL 0.8870
192 TYR 0.8869
193 9SE 0.8865
194 HIS 0.8863
195 ASO 0.8863
196 DPN 0.8862
197 36Y 0.8861
198 60Q 0.8859
199 NSP 0.8858
200 M4T 0.8858
201 2BX 0.8857
202 FA3 0.8857
203 BSX 0.8857
204 9R5 0.8857
205 TH7 0.8855
206 ICO 0.8855
207 HMU 0.8853
208 BGC 0.8852
209 5NU 0.8852
210 FB1 0.8848
211 DEW 0.8848
212 FF3 0.8846
213 269 0.8846
214 FHC 0.8845
215 HQ9 0.8844
216 F1A 0.8843
217 AMH 0.8843
218 4Z4 0.8843
219 BP3 0.8842
220 GCU 0.8842
221 TNX 0.8840
222 ONR 0.8839
223 EHM 0.8839
224 GLU 0.8839
225 M4S 0.8837
226 42J 0.8837
227 AIN 0.8837
228 N2Z 0.8836
229 4J8 0.8835
230 4NC 0.8835
231 DGL 0.8833
232 PRY 0.8831
233 BPW 0.8831
234 RM1 0.8831
235 ENO 0.8831
236 ZZT 0.8829
237 BCU 0.8829
238 DTY 0.8828
239 NGW 0.8827
240 X0V 0.8826
241 9KH 0.8826
242 49O 0.8824
243 44V 0.8824
244 LDP 0.8823
245 N3W 0.8823
246 UA5 0.8822
247 CFI 0.8820
248 NGT 0.8820
249 FCR 0.8819
250 50C 0.8816
251 GBN 0.8816
252 SN4 0.8815
253 HBD 0.8815
254 24B 0.8813
255 5NI 0.8812
256 FBM 0.8812
257 0F9 0.8811
258 VNJ 0.8811
259 AFR 0.8810
260 FUD 0.8809
261 ASC 0.8807
262 7N0 0.8806
263 F34 0.8806
264 KDG 0.8806
265 REL 0.8805
266 EN1 0.8805
267 7QS 0.8804
268 AMR 0.8800
269 LLH 0.8798
270 8U3 0.8795
271 J9T 0.8791
272 GJS 0.8791
273 GM7 0.8791
274 5RN 0.8790
275 Q02 0.8787
276 DAL DAL 0.8786
277 FK8 0.8786
278 12T 0.8785
279 PPT 0.8784
280 DHB 0.8783
281 EDR 0.8779
282 IFP 0.8779
283 ICT 0.8778
284 CS2 0.8778
285 AHC 0.8778
286 F4K 0.8777
287 SV4 0.8773
288 QM1 0.8773
289 PPY 0.8773
290 7Q1 0.8771
291 TRP 0.8769
292 BP6 0.8768
293 SYM 0.8767
294 OGA 0.8767
295 GDL 0.8766
296 CH8 0.8765
297 AAS 0.8764
298 AMS 0.8764
299 6NI 0.8764
300 9BF 0.8762
301 NGO 0.8762
302 C5A 0.8762
303 6HX 0.8761
304 AOT 0.8759
305 AAN 0.8759
306 FBS 0.8758
307 M5E 0.8757
308 CLU 0.8755
309 61O 0.8755
310 FYU 0.8754
311 G5V 0.8752
312 PHB 0.8751
313 LTM 0.8750
314 36M 0.8750
315 791 0.8746
316 5RG 0.8744
317 SOE 0.8744
318 KDF 0.8743
319 3HA 0.8741
320 GCB 0.8741
321 GF4 0.8741
322 NOJ 0.8740
323 BPY 0.8739
324 DBH 0.8739
325 GTQ 0.8734
326 M3H 0.8733
327 GLC 0.8733
328 PMF 0.8733
329 A09 0.8732
330 2UB 0.8730
331 LCN 0.8730
332 FRU 0.8730
333 HY1 0.8728
334 HL4 0.8727
335 FBV 0.8724
336 IFL 0.8723
337 GCO 0.8723
338 92P 0.8723
339 NOY 0.8722
340 6M4 0.8721
341 I4B 0.8721
342 NCD 0.8721
343 6F0 0.8719
344 FWD 0.8719
345 S0G 0.8719
346 FOC 0.8718
347 EVA 0.8717
348 2A9 0.8713
349 G2F 0.8710
350 4PN 0.8710
351 PFF 0.8710
352 CP7 0.8709
353 DHS 0.8708
354 88L 0.8707
355 BBK 0.8707
356 GC3 0.8704
357 7QV 0.8704
358 4JC 0.8703
359 TLA 0.8701
360 XYL 0.8699
361 RB5 0.8699
362 IOP 0.8696
363 ZZZ 0.8695
364 GJZ 0.8695
365 8XL 0.8694
366 EYV 0.8691
367 NV1 0.8690
368 SRT 0.8689
369 3DM 0.8688
370 MR1 0.8687
371 ROR 0.8687
372 BNF 0.8686
373 SDD 0.8685
374 GSY 0.8684
375 F5F 0.8684
376 EKZ 0.8683
377 JVN 0.8683
378 4TU 0.8683
379 Q03 0.8682
380 7R7 0.8682
381 CWD 0.8681
382 LYL 0.8680
383 K7M 0.8678
384 89J 0.8678
385 A4Q 0.8676
386 HXX 0.8675
387 RUY 0.8675
388 C2Y 0.8674
389 ZXD 0.8672
390 MJ5 0.8672
391 PZM 0.8670
392 4SX 0.8667
393 ST2 0.8667
394 HCI 0.8665
395 IWD 0.8664
396 AES 0.8663
397 6W6 0.8663
398 M3Q 0.8662
399 GNL 0.8661
400 717 0.8660
401 I38 0.8660
402 AU8 0.8659
403 2FT 0.8658
404 N2I 0.8654
405 KBZ 0.8650
406 BDF 0.8646
407 IPM 0.8645
408 4BF 0.8644
409 JXZ 0.8644
410 8ZE 0.8643
411 MNM 0.8641
412 SYC 0.8640
413 XIY 0.8639
414 LSA 0.8638
415 PFL 0.8637
416 1OS 0.8637
417 9H2 0.8635
418 4JL 0.8635
419 MNP 0.8634
420 2KA 0.8633
421 BPS 0.8633
422 PRF 0.8628
423 1BN 0.8627
424 EYK 0.8626
425 P84 0.8626
426 ZZI 0.8623
427 GXY 0.8623
428 8H8 0.8621
429 4FH 0.8614
430 C2B 0.8614
431 3DO 0.8614
432 FA6 0.8613
433 CK2 0.8613
434 OBP 0.8612
435 A7N 0.8612
436 TZE 0.8611
437 Q6T 0.8611
438 TZL 0.8611
439 2K8 0.8609
440 L14 0.8608
441 ALL 0.8607
442 GCV 0.8606
443 3VW 0.8604
444 SJ5 0.8603
445 449 0.8600
446 271 0.8600
447 PXM 0.8598
448 BCK 0.8597
449 PHI 0.8596
450 BMA 0.8596
451 TAR 0.8595
452 CXF 0.8594
453 C53 0.8592
454 FLC 0.8591
455 GLY PRO 0.8589
456 FBT 0.8588
457 8WO 0.8588
458 5XB 0.8587
459 FMQ 0.8584
460 7MU 0.8580
461 K5W 0.8578
462 DBX 0.8577
463 FPL 0.8575
464 SR1 0.8572
465 AVI 0.8571
466 OA3 0.8570
467 LGC 0.8568
468 SRO 0.8567
469 B85 0.8564
470 CRN 0.8564
471 GCS 0.8562
472 DDU 0.8562
473 YF3 0.8560
474 HXY 0.8560
475 AWE 0.8557
476 FBA 0.8556
477 A5E 0.8556
478 MES 0.8556
479 2AS 0.8553
480 PKU 0.8551
481 3HG 0.8551
482 A9O 0.8546
483 GAL 0.8545
484 AUT 0.8543
485 M6H 0.8543
486 42C 0.8540
487 DHI 0.8536
488 GJP 0.8536
489 GC2 0.8530
490 GTR 0.8526
491 S2G 0.8524
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6I18; Ligand: H0N; 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: 6i18.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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