Receptor
PDB id Resolution Class Description Source Keywords
6NOJ 2.33 Å NON-ENZYME: OTHER PD-L1 IGV DOMAIN V76T WITH FRAGMENT HOMO SAPIENS FRAGMENT-BASED SCREENING STRUCTURE-BASED DESIGN PD-L1 INHICANCER DRUG DISCOVERY IMMUNOTHERAPY IMMUNE SYSTEM
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
KW7 A:400;
 Valid;
 none;
 submit data
234.226 C12 H11 F N2 O2 COC(=...
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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: KW7; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 KW7 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: KW7; Similar ligands found: 366
No: Ligand Similarity coefficient
1 9FH 0.9619
2 J84 0.9560
3 M4N 0.9516
4 5C1 0.9510
5 G14 0.9440
6 EF2 0.9428
7 8D6 0.9419
8 6EL 0.9413
9 26C 0.9388
10 5DE 0.9365
11 6DE 0.9364
12 3DE 0.9352
13 KLE 0.9350
14 7EH 0.9344
15 KLS 0.9337
16 8CC 0.9327
17 AJ4 0.9326
18 YE6 0.9314
19 D9Z 0.9306
20 A4N 0.9293
21 9FG 0.9293
22 ODK 0.9286
23 A4T 0.9283
24 PQS 0.9280
25 ZZA 0.9276
26 0OK 0.9276
27 PQM 0.9275
28 PZ8 0.9264
29 WCU 0.9263
30 JMG 0.9259
31 RKN 0.9258
32 AWE 0.9243
33 L1T 0.9238
34 TJM 0.9234
35 54E 0.9233
36 0UL 0.9233
37 KF5 0.9226
38 LVY 0.9225
39 XYP XYP 0.9213
40 1KN 0.9207
41 CBE 0.9207
42 KP2 0.9199
43 NK5 0.9194
44 RSV 0.9194
45 7EL 0.9189
46 A7K 0.9186
47 38B 0.9184
48 D25 0.9178
49 FCD 0.9160
50 J27 0.9157
51 47X 0.9156
52 OA4 0.9153
53 Q4G 0.9153
54 A9B 0.9149
55 PUE 0.9142
56 4EU 0.9142
57 EAT 0.9141
58 72E 0.9140
59 FYR 0.9135
60 JOB 0.9135
61 A4Q 0.9133
62 FMQ 0.9131
63 WVV 0.9129
64 9CE 0.9129
65 P2L 0.9127
66 6P3 0.9126
67 QME 0.9121
68 LOT 0.9121
69 Y70 0.9119
70 90M 0.9119
71 GJG 0.9116
72 5B2 0.9107
73 H75 0.9103
74 51Y 0.9102
75 TI7 0.9093
76 EV2 0.9089
77 5AD 0.9088
78 7L4 0.9085
79 5TT 0.9084
80 TRP 0.9082
81 1FL 0.9080
82 FCW 0.9078
83 AU8 0.9073
84 FT6 0.9072
85 RVE 0.9069
86 LR2 0.9068
87 27M 0.9067
88 BXZ 0.9062
89 6H2 0.9057
90 EES 0.9055
91 LZJ 0.9055
92 L13 0.9054
93 AUV 0.9051
94 EI1 0.9049
95 4NR 0.9047
96 CU8 0.9047
97 SNV 0.9045
98 GEN 0.9042
99 4DE 0.9042
100 F4K 0.9040
101 7ZO 0.9036
102 LR8 0.9034
103 2P3 0.9028
104 XYP XIF 0.9028
105 92O 0.9027
106 2JX 0.9026
107 H4B 0.9026
108 0DF 0.9022
109 5H6 0.9018
110 1HP 0.9017
111 Q11 0.9013
112 50C 0.9010
113 IQW 0.9008
114 7O4 0.9006
115 E6Q 0.9004
116 L15 0.9002
117 XDL XYP 0.9002
118 TGW 0.9000
119 A7Q 0.8998
120 72D 0.8992
121 6WR 0.8992
122 IKY 0.8989
123 47V 0.8989
124 XIF XYP 0.8989
125 JFS 0.8989
126 XYS XYS 0.8987
127 C53 0.8986
128 68B 0.8984
129 1SF 0.8983
130 A4B 0.8980
131 A5Q 0.8977
132 CC5 0.8976
133 789 0.8973
134 7N8 0.8971
135 22L 0.8969
136 ERZ 0.8967
137 6DQ 0.8961
138 LFQ 0.8959
139 A6Z 0.8957
140 5S9 0.8955
141 1ZC 0.8954
142 5I5 0.8953
143 SWX 0.8949
144 8UY 0.8949
145 JAH 0.8947
146 OQC 0.8947
147 7FZ 0.8946
148 D26 0.8945
149 NPS 0.8944
150 5E5 0.8943
151 DBE 0.8939
152 FLP 0.8936
153 3VW 0.8936
154 NQ7 0.8934
155 4MP 0.8932
156 AJ6 0.8931
157 IQQ 0.8931
158 1XS 0.8931
159 HMO 0.8927
160 XDN XYP 0.8925
161 3QI 0.8920
162 F4U 0.8919
163 Q0K 0.8918
164 6MD 0.8917
165 EQW 0.8915
166 FC2 0.8914
167 15Q 0.8914
168 MZR 0.8912
169 XYP XDN 0.8908
170 0K7 0.8907
171 OSP 0.8906
172 H2B 0.8906
173 6SD 0.8901
174 BX4 0.8901
175 BPY 0.8898
176 L5D 0.8891
177 4AB 0.8891
178 Q8G 0.8889
179 A8Q 0.8887
180 28A 0.8887
181 613 0.8887
182 NAL 0.8886
183 A18 0.8885
184 121 0.8885
185 801 0.8885
186 5CD 0.8881
187 5VU 0.8880
188 0GA 0.8879
189 1ER 0.8879
190 4ZF 0.8879
191 90G 0.8878
192 XI7 0.8876
193 22M 0.8870
194 ADN 0.8870
195 VIB 0.8868
196 AP6 0.8868
197 K48 0.8867
198 2OX 0.8867
199 TCC 0.8865
200 LJ4 0.8865
201 W23 0.8863
202 833 0.8862
203 EAJ 0.8861
204 8V8 0.8859
205 3D1 0.8859
206 KYN 0.8855
207 HBI 0.8855
208 XYS XYP 0.8855
209 5SJ 0.8855
210 5GV 0.8851
211 AVX 0.8851
212 S1D 0.8851
213 BP7 0.8849
214 BBY 0.8847
215 VC3 0.8847
216 3SU 0.8845
217 L2K 0.8845
218 XEV 0.8845
219 FBC 0.8843
220 B23 0.8842
221 PIQ 0.8840
222 C2M 0.8839
223 AVA 0.8836
224 HNK 0.8836
225 XIL 0.8833
226 S0D 0.8831
227 WA1 0.8829
228 4CN 0.8828
229 205 0.8823
230 80G 0.8823
231 124 0.8823
232 5M2 0.8821
233 MI2 0.8817
234 TOH 0.8816
235 F02 0.8813
236 TC8 0.8813
237 B21 0.8812
238 FZM 0.8810
239 5F8 0.8810
240 EST 0.8806
241 JSX 0.8804
242 0OY 0.8804
243 ZTW 0.8803
244 0ON 0.8803
245 4AF 0.8800
246 J2P 0.8798
247 NE1 0.8797
248 KCH 0.8796
249 4FF 0.8796
250 C0H 0.8794
251 BC5 0.8792
252 CR4 0.8791
253 ARJ 0.8790
254 2L1 0.8780
255 397 0.8779
256 CP6 0.8777
257 6QT 0.8776
258 X48 0.8775
259 5FL 0.8769
260 5OR 0.8768
261 5O6 0.8766
262 MEX 0.8766
263 7KE 0.8762
264 UN3 0.8762
265 5TU 0.8759
266 VBC 0.8758
267 5FD 0.8756
268 7DE 0.8755
269 9JT 0.8752
270 0NX 0.8750
271 11X 0.8743
272 LWS 0.8741
273 TEF 0.8740
274 WA2 0.8732
275 40N 0.8730
276 HL6 0.8730
277 ESZ 0.8726
278 SYD 0.8726
279 D64 0.8723
280 092 0.8718
281 LL1 0.8717
282 QKU 0.8711
283 G30 0.8711
284 BVS 0.8708
285 5ER 0.8707
286 VJJ 0.8707
287 1Q4 0.8701
288 U3P 0.8701
289 1Q1 0.8698
290 AUG 0.8695
291 X6W 0.8694
292 AJ1 0.8693
293 BNY 0.8692
294 PTB 0.8689
295 NPX 0.8688
296 DDC 0.8688
297 NOC 0.8687
298 S46 0.8686
299 120 0.8684
300 SNJ 0.8684
301 4NP 0.8684
302 4FP 0.8681
303 TR4 0.8680
304 D1Y 0.8678
305 2GE 0.8675
306 F40 0.8675
307 83D 0.8674
308 RBV 0.8673
309 FHV 0.8673
310 27K 0.8671
311 FM2 0.8669
312 3IL 0.8668
313 5ZM 0.8664
314 AUE 0.8663
315 SJR 0.8660
316 MPK 0.8658
317 7GY 0.8653
318 BSU 0.8648
319 MTP 0.8645
320 4I8 0.8644
321 DTR 0.8642
322 C3P 0.8641
323 OA1 0.8639
324 2QV 0.8638
325 92Y 0.8637
326 J3Z 0.8636
327 EQU 0.8634
328 9KL 0.8631
329 C93 0.8631
330 TB8 0.8629
331 E3X 0.8629
332 7G0 0.8626
333 YZ9 0.8625
334 9UL 0.8623
335 XYP XYS 0.8621
336 HNT 0.8621
337 MR5 0.8619
338 657 0.8616
339 848 0.8613
340 WDW 0.8612
341 3WL 0.8612
342 3XH 0.8611
343 5F4 0.8609
344 LZ4 0.8604
345 4AU 0.8603
346 9KZ 0.8600
347 GZV 0.8598
348 X6P 0.8598
349 3XR 0.8595
350 C82 0.8595
351 DFL 0.8586
352 7MW 0.8585
353 WV7 0.8582
354 7FU 0.8581
355 AFX 0.8577
356 P7V 0.8570
357 37E 0.8557
358 UA3 0.8554
359 PFT 0.8549
360 TBN 0.8547
361 4BX 0.8545
362 CX6 0.8541
363 3K1 0.8540
364 5CK 0.8538
365 CX5 0.8534
366 EZB 0.8527
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
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