Receptor
PDB id Resolution Class Description Source Keywords
6NM7 2.43 Å NON-ENZYME: OTHER PD-L1 IGV DOMAIN BOUND TO FRAGMENT HOMO SAPIENS FRAGMENT-BASED SCREENING STRUCTURE-BASED DESIGN PD-L1 INHICANCER DRUG DISCOVERY IMMUNOTHERAPY IMMUNE SYSTEM IMMUNEINHIBITOR COMPLEX
Ref.: FRAGMENT-BASED SCREENING OF PROGRAMMED DEATH LIGAND (PD-L1). BIOORG. MED. CHEM. LETT. V. 29 786 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
22L B:201;
 Valid;
 none;
 submit data
228.27 C12 H8 N2 O S c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5NIU 2.01 Å NON-ENZYME: OTHER STRUCTURE OF HUMAN PROGRAMMED CELL DEATH 1 LIGAND 1 (PD-L1) MOLECULAR MASS INHIBITOR HOMO SAPIENS PD-L1 PD-1 IMMUNE CHECKPOINT IMMUNE SYSTEM
Ref.: SMALL-MOLECULE INHIBITORS OF PD-1/PD-L1 IMMUNE CHEC ALLEVIATE THE PD-L1-INDUCED EXHAUSTION OF T-CELLS. ONCOTARGET V. 8 72167 2017
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6NOJ - KW7 C12 H11 F N2 O2 COC(=O)c1c....
2 5NIU - 8YZ C35 H34 N2 O7 Cc1cc(c(cc....
3 5J8O - 6GZ C27 H28 Br N O3 Cc1c(cccc1....
4 6NM7 - 22L C12 H8 N2 O S c1ccc(cc1)....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 5J89 - 6GX C25 H29 N3 O3 Cc1c(cccc1....
2 5N2D ic50 ~ 50 uM 8J8 C27 H32 N2 O4 Cc1c(cccc1....
3 6NOJ - KW7 C12 H11 F N2 O2 COC(=O)c1c....
4 5NIU - 8YZ C35 H34 N2 O7 Cc1cc(c(cc....
5 5J8O - 6GZ C27 H28 Br N O3 Cc1c(cccc1....
6 6NM7 - 22L C12 H8 N2 O S c1ccc(cc1)....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 5J89 - 6GX C25 H29 N3 O3 Cc1c(cccc1....
2 5N2D ic50 ~ 50 uM 8J8 C27 H32 N2 O4 Cc1c(cccc1....
3 6NOJ - KW7 C12 H11 F N2 O2 COC(=O)c1c....
4 5NIU - 8YZ C35 H34 N2 O7 Cc1cc(c(cc....
5 5J8O - 6GZ C27 H28 Br N O3 Cc1c(cccc1....
6 6NM7 - 22L C12 H8 N2 O S c1ccc(cc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 22L; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 22L 1 1
2 FQD 0.685185 0.909091
Similar Ligands (3D)
Ligand no: 1; Ligand: 22L; Similar ligands found: 670
No: Ligand Similarity coefficient
1 54X 0.9777
2 LL1 0.9665
3 KP2 0.9642
4 S0G 0.9615
5 6J9 0.9586
6 KF5 0.9582
7 5V7 0.9560
8 BPY 0.9521
9 Q0K 0.9468
10 CUT 0.9443
11 MFR 0.9437
12 3Y7 0.9431
13 9UL 0.9411
14 C4E 0.9399
15 5JT 0.9390
16 CC5 0.9390
17 4NR 0.9355
18 2GQ 0.9344
19 ZME 0.9337
20 3WJ 0.9331
21 92O 0.9330
22 7L4 0.9318
23 XFE 0.9317
24 4GU 0.9299
25 IQW 0.9297
26 0OL 0.9285
27 HH6 0.9279
28 II4 0.9273
29 8D6 0.9258
30 9FH 0.9255
31 4AB 0.9250
32 5F8 0.9250
33 MXD 0.9243
34 MEX 0.9230
35 HBI 0.9230
36 H2B 0.9230
37 3VW 0.9227
38 61M 0.9226
39 EXR 0.9225
40 LP8 0.9225
41 A1Y 0.9220
42 0OK 0.9218
43 C0W 0.9217
44 AVA 0.9211
45 GXD 0.9203
46 MD6 0.9198
47 5AD 0.9196
48 C93 0.9193
49 89J 0.9190
50 5E5 0.9190
51 TRP 0.9189
52 5FL 0.9184
53 MPK 0.9183
54 TQU 0.9174
55 F40 0.9171
56 5F5 0.9170
57 LTN 0.9168
58 CP7 0.9167
59 MOK 0.9166
60 F5C 0.9163
61 QMS 0.9163
62 P4L 0.9156
63 96Z 0.9152
64 7ZL 0.9149
65 MIL 0.9146
66 M5H 0.9145
67 CP6 0.9142
68 5P3 0.9140
69 67Y 0.9138
70 2JX 0.9136
71 B4O 0.9134
72 DC5 0.9134
73 38B 0.9133
74 BP7 0.9130
75 H4B 0.9130
76 3D8 0.9128
77 X48 0.9122
78 XYP XIF 0.9121
79 XIF XYP 0.9121
80 JR2 0.9121
81 BP3 0.9119
82 HA6 0.9118
83 30G 0.9118
84 1QP 0.9117
85 BZQ 0.9110
86 3IL 0.9109
87 AMR 0.9109
88 ARP 0.9105
89 EV2 0.9104
90 A5H 0.9104
91 5NN 0.9104
92 VM1 0.9103
93 FMQ 0.9101
94 4MP 0.9098
95 3D1 0.9097
96 7VF 0.9094
97 WVV 0.9093
98 7M5 0.9088
99 ZYV 0.9087
100 N1E 0.9087
101 EWG 0.9081
102 96R 0.9079
103 BQ5 0.9077
104 TCC 0.9076
105 7I2 0.9076
106 CU8 0.9074
107 X0T 0.9068
108 PZ8 0.9068
109 JFS 0.9066
110 8OB 0.9066
111 M9N 0.9064
112 8OE 0.9062
113 KOM 0.9057
114 JCZ 0.9055
115 BBY 0.9055
116 X6P 0.9054
117 AUV 0.9049
118 AKD 0.9048
119 5F1 0.9047
120 BY5 0.9046
121 5I5 0.9045
122 977 0.9045
123 IQQ 0.9042
124 AJD 0.9040
125 92P 0.9039
126 C2Y 0.9038
127 2LY 0.9036
128 IOS 0.9035
129 DBQ 0.9034
130 ZSP 0.9033
131 Q4G 0.9031
132 2K8 0.9030
133 G6P 0.9026
134 AY4 0.9026
135 27M 0.9026
136 8GK 0.9024
137 N3W 0.9024
138 JAK 0.9024
139 0FR 0.9023
140 BA5 0.9022
141 APS 0.9018
142 ADN 0.9018
143 1Q4 0.9017
144 EYV 0.9017
145 IOP 0.9016
146 LJ3 0.9016
147 BZE 0.9014
148 6J3 0.9007
149 C9E 0.9004
150 DTR 0.9003
151 6DQ 0.9003
152 AU8 0.9001
153 TI7 0.8996
154 RSV 0.8995
155 MDR 0.8992
156 JYT 0.8991
157 4KL 0.8991
158 4FF 0.8987
159 8UY 0.8986
160 AVX 0.8985
161 SV4 0.8983
162 5E4 0.8983
163 ZYR 0.8983
164 2KU 0.8979
165 Q5M 0.8978
166 MQB 0.8977
167 FCW 0.8975
168 I59 0.8975
169 EF2 0.8974
170 AC2 0.8974
171 CFA 0.8974
172 XDK 0.8971
173 BIE 0.8970
174 GZ2 0.8970
175 7AP 0.8970
176 0OY 0.8970
177 2P3 0.8970
178 KW7 0.8969
179 NAL 0.8968
180 1U7 0.8967
181 W8G 0.8966
182 THM 0.8965
183 1CY 0.8965
184 FNA 0.8964
185 96U 0.8964
186 TCL 0.8959
187 9F8 0.8959
188 MMS 0.8957
189 CTE 0.8956
190 6FB 0.8956
191 H7S 0.8954
192 M3E 0.8954
193 9BF 0.8952
194 WLH 0.8951
195 3VX 0.8951
196 ZIQ 0.8947
197 MUR 0.8945
198 LFQ 0.8945
199 A7Q 0.8945
200 9ZE 0.8943
201 GO2 0.8943
202 DBS 0.8942
203 CX6 0.8942
204 OX2 0.8941
205 ARJ 0.8938
206 NOC 0.8938
207 RVE 0.8938
208 L5D 0.8937
209 7M2 0.8936
210 L1T 0.8935
211 BIO 0.8934
212 BHS 0.8927
213 K48 0.8926
214 XI7 0.8926
215 ONZ 0.8922
216 50C 0.8922
217 MFZ 0.8922
218 KWB 0.8919
219 PIQ 0.8917
220 THA 0.8916
221 1V3 0.8916
222 848 0.8914
223 GN6 0.8913
224 2QU 0.8912
225 4Z9 0.8912
226 HHS 0.8912
227 QZ8 0.8911
228 FT6 0.8911
229 ANC 0.8910
230 CLU 0.8908
231 PLP 0.8907
232 PXP 0.8907
233 AOJ 0.8905
234 DAH 0.8903
235 ZYW 0.8902
236 MUK 0.8902
237 49O 0.8900
238 68A 0.8900
239 FTV 0.8900
240 NAG 0.8900
241 JP2 0.8900
242 9H2 0.8897
243 363 0.8896
244 78U 0.8895
245 P2L 0.8895
246 0DF 0.8894
247 ID8 0.8893
248 A4D 0.8890
249 BP6 0.8889
250 8WZ 0.8888
251 QME 0.8888
252 HX8 0.8887
253 2LX 0.8887
254 BZM 0.8887
255 2FD 0.8886
256 WV7 0.8884
257 4FP 0.8884
258 6DP 0.8883
259 FCD 0.8883
260 5CD 0.8882
261 4I8 0.8881
262 JF2 0.8881
263 8HC 0.8880
264 537 0.8880
265 XDN XYP 0.8880
266 XYP XDN 0.8880
267 NOS 0.8878
268 M3Q 0.8877
269 8HG 0.8877
270 B86 0.8875
271 GNG 0.8873
272 TSS 0.8873
273 3WN 0.8872
274 3WO 0.8872
275 DDU 0.8872
276 B2Y 0.8872
277 B41 0.8871
278 1QV 0.8871
279 DCZ 0.8871
280 ANF 0.8870
281 5WN 0.8869
282 6XI 0.8868
283 KMY 0.8866
284 9GP 0.8866
285 NLA 0.8865
286 ZON 0.8865
287 JXT 0.8864
288 XDL XYP 0.8862
289 JRB 0.8862
290 XIL 0.8862
291 IMH 0.8862
292 I2E 0.8862
293 3AD 0.8860
294 DRG 0.8860
295 IAC 0.8859
296 A73 0.8858
297 1V1 0.8858
298 GO8 0.8858
299 78Y 0.8858
300 STT 0.8857
301 CHQ 0.8857
302 4EU 0.8857
303 N2M 0.8857
304 BPS 0.8855
305 3L1 0.8855
306 DDC 0.8855
307 NBG 0.8855
308 TXW 0.8854
309 5NE 0.8853
310 NVU 0.8851
311 DFL 0.8851
312 42R 0.8850
313 9FG 0.8850
314 FMC 0.8849
315 6HP 0.8848
316 0Q2 0.8845
317 57D 0.8845
318 505 0.8845
319 20D 0.8845
320 5OF 0.8843
321 KYN 0.8840
322 5FD 0.8840
323 344 0.8839
324 AWE 0.8838
325 3DT 0.8837
326 54E 0.8836
327 A4G 0.8836
328 GNW 0.8835
329 EZN 0.8834
330 LJ4 0.8834
331 2J5 0.8833
332 X29 0.8833
333 3DE 0.8832
334 TMG 0.8831
335 AA 0.8830
336 54F 0.8829
337 TBN 0.8829
338 CH8 0.8829
339 M5E 0.8828
340 DUR 0.8827
341 ELH 0.8826
342 8G6 0.8826
343 0SY 0.8825
344 NQH 0.8825
345 BGU 0.8825
346 HBO 0.8823
347 1A7 0.8823
348 B56 0.8823
349 A 0.8823
350 5TY 0.8820
351 6QF 0.8820
352 5N5 0.8819
353 1ER 0.8818
354 G14 0.8818
355 X04 0.8817
356 HA5 0.8816
357 FPL 0.8816
358 6HO 0.8816
359 4GP 0.8816
360 4ME 0.8815
361 CL9 0.8815
362 S60 0.8815
363 Z21 0.8815
364 AD3 0.8815
365 FMB 0.8815
366 3JC 0.8813
367 HHR 0.8812
368 JSX 0.8811
369 MCY 0.8811
370 9KZ 0.8810
371 UA2 0.8810
372 S1D 0.8809
373 N91 0.8808
374 BG6 0.8808
375 XYA 0.8808
376 SKF 0.8808
377 TZM 0.8807
378 VBC 0.8807
379 CR1 0.8807
380 XYP XYP 0.8805
381 PMP 0.8804
382 7MX 0.8802
383 GC2 0.8801
384 0DN 0.8800
385 B23 0.8800
386 AP6 0.8800
387 4AU 0.8799
388 THU 0.8799
389 FDR 0.8798
390 4R1 0.8798
391 GI3 0.8797
392 0J4 0.8795
393 MJ5 0.8794
394 JXK 0.8794
395 V1T 0.8794
396 YE7 0.8793
397 WS7 0.8793
398 9AP 0.8792
399 RAB 0.8791
400 9PL 0.8789
401 CMU 0.8789
402 LDR 0.8789
403 E1K 0.8788
404 1FL 0.8788
405 0FK 0.8786
406 TGW 0.8784
407 2QV 0.8784
408 VUP 0.8783
409 I4D 0.8781
410 ODK 0.8781
411 M6P 0.8780
412 PH2 0.8780
413 N0Z 0.8780
414 ZRK 0.8780
415 5GT 0.8777
416 DHC 0.8775
417 3WK 0.8773
418 6HX 0.8773
419 M4B 0.8772
420 TOH 0.8772
421 7EH 0.8770
422 2JM 0.8768
423 GDL 0.8767
424 3UG 0.8766
425 5NS 0.8765
426 S46 0.8763
427 6ZW 0.8763
428 A7K 0.8762
429 4G2 0.8762
430 51Y 0.8762
431 6NI 0.8761
432 CPW 0.8761
433 B21 0.8760
434 NPL 0.8759
435 HNK 0.8758
436 6C8 0.8756
437 6QT 0.8755
438 2FX 0.8754
439 GMP 0.8754
440 WCU 0.8753
441 LNR 0.8752
442 B52 0.8752
443 5ID 0.8751
444 M6Z 0.8751
445 H5B 0.8750
446 DBE 0.8750
447 2PK 0.8750
448 F01 0.8748
449 AM1 0.8747
450 6J5 0.8747
451 XTS 0.8746
452 NCV 0.8745
453 JF1 0.8745
454 49N 0.8745
455 H70 0.8741
456 8XL 0.8740
457 FWD 0.8740
458 3J8 0.8740
459 WOE 0.8740
460 0JD 0.8740
461 XCG 0.8740
462 774 0.8739
463 L3L 0.8738
464 KLE 0.8738
465 F69 0.8738
466 OQC 0.8738
467 GNV 0.8737
468 FF2 0.8737
469 O2Y 0.8737
470 LZ2 0.8736
471 WS6 0.8735
472 RPP 0.8735
473 B2T 0.8735
474 6EL 0.8735
475 9X5 0.8733
476 1F1 0.8733
477 LIP 0.8732
478 FHI 0.8731
479 6KT 0.8731
480 A3Q 0.8731
481 3QI 0.8731
482 PQT 0.8731
483 PBQ 0.8731
484 8Y7 0.8730
485 M1Z 0.8728
486 5BT 0.8728
487 S7B 0.8726
488 BK9 0.8725
489 8NX 0.8725
490 2GD 0.8724
491 1HP 0.8722
492 TCR 0.8721
493 6VD 0.8721
494 BCK 0.8719
495 PRL 0.8718
496 F4K 0.8716
497 GRX 0.8715
498 5NB 0.8715
499 UFO 0.8715
500 5C1 0.8714
501 KYA 0.8714
502 OBP 0.8713
503 X0U 0.8710
504 3SU 0.8710
505 6DE 0.8709
506 CX4 0.8708
507 SRO 0.8708
508 2AN 0.8707
509 BTM 0.8707
510 56D 0.8706
511 6JO 0.8705
512 JMG 0.8703
513 2O6 0.8702
514 TYR 0.8701
515 SNB 0.8700
516 X11 0.8698
517 2UD 0.8697
518 W29 0.8696
519 2FA 0.8696
520 2JK 0.8696
521 L13 0.8694
522 LAH 0.8694
523 ZEA 0.8692
524 MSR 0.8689
525 5WT 0.8689
526 ID2 0.8688
527 46P 0.8688
528 Y70 0.8687
529 3TC 0.8686
530 PVQ 0.8685
531 D1G 0.8684
532 EYM 0.8683
533 EXD 0.8682
534 Q8G 0.8681
535 8MO 0.8680
536 EYA 0.8680
537 56N 0.8680
538 H75 0.8679
539 NAR 0.8679
540 3BH 0.8676
541 AMQ 0.8676
542 92G 0.8675
543 MS0 0.8674
544 GLP 0.8670
545 B2L 0.8670
546 26C 0.8670
547 MAJ 0.8669
548 2LT 0.8669
549 I5A 0.8669
550 ZYQ 0.8668
551 BNL 0.8667
552 NTF 0.8663
553 HWD 0.8662
554 AP4 0.8661
555 IPD 0.8661
556 URI 0.8661
557 4RU 0.8660
558 HNL 0.8660
559 CJB 0.8660
560 28S 0.8659
561 PW1 0.8659
562 ESI 0.8658
563 1FE 0.8658
564 535 0.8656
565 AX4 0.8654
566 AN3 0.8652
567 A6P 0.8651
568 PEY 0.8651
569 2HC 0.8650
570 2PV 0.8650
571 NYJ 0.8649
572 15Q 0.8648
573 DNF 0.8648
574 ALE 0.8648
575 5NI 0.8647
576 GF4 0.8645
577 657 0.8645
578 SG2 0.8645
579 11X 0.8643
580 PQM 0.8643
581 878 0.8643
582 TMC 0.8643
583 PVK 0.8643
584 JA3 0.8640
585 NRA 0.8640
586 NGA 0.8638
587 JAH 0.8637
588 CJZ 0.8637
589 S0E 0.8634
590 BWD 0.8633
591 CPZ 0.8633
592 64I 0.8632
593 69K 0.8631
594 CKA 0.8630
595 ITE 0.8629
596 GAT 0.8628
597 CGW 0.8627
598 IBM 0.8626
599 1FF 0.8624
600 4K2 0.8622
601 LR2 0.8621
602 CC6 0.8620
603 KTW 0.8620
604 15N 0.8620
605 NE1 0.8620
606 1HN 0.8620
607 EAT 0.8620
608 55D 0.8619
609 CWD 0.8618
610 NE2 0.8617
611 OUB 0.8616
612 KMP 0.8615
613 YZ9 0.8614
614 BRH 0.8613
615 ALR 0.8611
616 2OH 0.8611
617 BPU 0.8606
618 EUE 0.8606
619 3R4 0.8605
620 GJP 0.8604
621 7D7 0.8604
622 IWD 0.8604
623 N7I 0.8604
624 6NT 0.8603
625 12R 0.8602
626 GEN 0.8601
627 CSN 0.8601
628 AUE 0.8601
629 DK1 0.8599
630 EV3 0.8597
631 WSD 0.8594
632 TZF 0.8593
633 LTT 0.8592
634 A5E 0.8590
635 7CT 0.8589
636 XEV 0.8588
637 TC8 0.8588
638 ENO 0.8587
639 0J5 0.8586
640 FQX 0.8586
641 XRS 0.8585
642 6TZ 0.8580
643 IQZ 0.8580
644 JG8 0.8580
645 K80 0.8578
646 AB3 0.8577
647 KTJ 0.8577
648 SA0 0.8576
649 5AE 0.8576
650 XYS XYS 0.8572
651 AHU 0.8570
652 FER 0.8568
653 YIE 0.8566
654 AUG 0.8563
655 97T 0.8561
656 68B 0.8560
657 FC2 0.8553
658 MAG 0.8545
659 PP1 0.8545
660 N8Y 0.8544
661 1Z6 0.8543
662 PPY 0.8539
663 PQS 0.8537
664 BGP 0.8531
665 209 0.8530
666 AGI 0.8530
667 4L2 0.8527
668 P9E 0.8523
669 2N6 0.8519
670 3WL 0.8506
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5NIU; Ligand: 8YZ; 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: 5niu.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5NIU; Ligand: 8YZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5niu.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback