Receptor
PDB id Resolution Class Description Source Keywords
5C7A 2.36 Å EC: 6.3.2.- FRAGMENT-BASED DRUG DISCOVERY TARGETING INHIBITOR OF APOPTOS PROTEINS: COMPOUND 7 HOMO SAPIENS LIGASE APOPTOSIS
Ref.: FRAGMENT-BASED DRUG DISCOVERY TARGETING INHIBITOR O APOPTOSIS PROTEINS: DISCOVERY OF A NON-ALANINE LEAD WITH DUAL ACTIVITY AGAINST CIAP1 AND XIAP. J.MED.CHEM. V. 58 6574 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:401;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
4YE A:402;
Valid;
none;
submit data
260.355 C15 H22 N3 O C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5C83 2.33 Å EC: 6.3.2.- FRAGMENT-BASED DRUG DISCOVERY TARGETING INHIBITOR OF APOPTOS PROTEINS: COMPOUND 21 HOMO SAPIENS LIGASE APOPTOSIS
Ref.: FRAGMENT-BASED DRUG DISCOVERY TARGETING INHIBITOR O APOPTOSIS PROTEINS: DISCOVERY OF A NON-ALANINE LEAD WITH DUAL ACTIVITY AGAINST CIAP1 AND XIAP. J.MED.CHEM. V. 58 6574 2015
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 41 families.
1 5C7A - 4YE C15 H22 N3 O C[C@@H]1CN....
2 5C3K ic50 = 110 uM 4XF C8 H13 N4 O C[C@@H](C(....
3 5C7D ic50 = 7.7 uM 4YF C14 H20 Cl N4 O C[C@@H]1CN....
4 5C83 ic50 = 0.16 uM 4YN C25 H35 N4 O2 C[C@@H]1CN....
5 5C84 ic50 = 0.64 uM 4YL C18 H28 Cl N4 O2 C[C@@H]1CN....
6 5C0K ic50 = 1200 uM 4WK C8 H18 N3 O2 C[C@@H](C(....
7 5C7C ic50 = 5.5 uM 4YC C17 H25 Cl N3 O C[C@@H]1CN....
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5OQW ic50 < 40 nM A4E C30 H43 F N5 O3 C[C@@H]1CN....
2 6H6R - FUE C32 H36 F N5 O2 C[C@@H]1CN....
3 5M6E - 7HT C28 H37 N6 O Cc1cnn(c1)....
4 5M6F ic50 = 220 nM 7HU C25 H35 N4 O2 C[C@@H]1CN....
5 5M6M ic50 = 44 nM 7H8 C28 H38 N5 O2 C[C@@H]1CN....
6 5M6H ic50 = 150 nM 7J6 C28 H38 N5 O3 C[C@@H]1CN....
7 3HL5 - 9JZ C28 H38 N6 O3 C[C@H]1CCN....
8 2VSL Ki = 4 nM MAA LYS PRO PHE n/a n/a
9 1XB0 - ALA VAL PRO ILE ALA GLN LYS n/a n/a
10 3CM2 Ki = 340 nM X23 C28 H37 N5 O3 CC[C@@H](C....
11 5C7A - 4YE C15 H22 N3 O C[C@@H]1CN....
12 5C3K ic50 = 110 uM 4XF C8 H13 N4 O C[C@@H](C(....
13 5C7D ic50 = 7.7 uM 4YF C14 H20 Cl N4 O C[C@@H]1CN....
14 5C83 ic50 = 0.16 uM 4YN C25 H35 N4 O2 C[C@@H]1CN....
15 5C84 ic50 = 0.64 uM 4YL C18 H28 Cl N4 O2 C[C@@H]1CN....
16 5C0K ic50 = 1200 uM 4WK C8 H18 N3 O2 C[C@@H](C(....
17 5C7C ic50 = 5.5 uM 4YC C17 H25 Cl N3 O C[C@@H]1CN....
50% Homology Family (36)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 4KJU ic50 = 0.006 uM 1RH C32 H33 N5 O4 C[C@@H](C(....
2 4KJV ic50 = 0.018 uM 1RK C30 H33 N3 O7 C[C@@H](C(....
3 4J48 Ki = 2.41 uM ALA MET ARG VAL n/a n/a
4 4J45 Ki = 1.7 uM ALA THR ALA ALA n/a n/a
5 4J46 Ki = 5.24 uM ALA VAL PRO ILE n/a n/a
6 4J47 Ki = 12.02 uM SER VAL PRO ILE n/a n/a
7 4J44 Ki = 1.87 uM ALA ILE ALA VAL n/a n/a
8 4HY5 ic50 = 1.3 nM 1AQ C31 H45 F2 N5 O5 CCO[C@@H]1....
9 4MTI ic50 = 1.2 nM 2DX C30 H45 N5 O4 CC[C@@H](C....
10 4LGU ic50 = 2.1 nM 1YH C29 H43 N5 O4 C[C@@H](C(....
11 3F7G - 389 C27 H36 N4 O3 C[C@@H](C(....
12 3D9T Kd = 48 nM ALA THR PRO PHE GLN GLU n/a n/a
13 5M6N - 7H9 C29 H41 F N5 O2 C[C@@H]1CN....
14 5M6E - 7HT C28 H37 N6 O Cc1cnn(c1)....
15 5M6F ic50 = 220 nM 7HU C25 H35 N4 O2 C[C@@H]1CN....
16 5M6M ic50 = 44 nM 7H8 C28 H38 N5 O2 C[C@@H]1CN....
17 5M6H ic50 = 150 nM 7J6 C28 H38 N5 O3 C[C@@H]1CN....
18 3HL5 - 9JZ C28 H38 N6 O3 C[C@H]1CCN....
19 2VSL Ki = 4 nM MAA LYS PRO PHE n/a n/a
20 3GTA - 851 C29 H36 N4 O2 S C[C@@H](C(....
21 3GT9 - 516 C29 H36 N4 O2 S C[C@@H](C(....
22 2I3I Ki = 0.05 uM 618 C25 H32 N6 O3 S Cc1cc(n(n1....
23 3F7I - G13 C28 H38 N4 O3 C[C@@H](C(....
24 1XB0 - ALA VAL PRO ILE ALA GLN LYS n/a n/a
25 3CM2 Ki = 340 nM X23 C28 H37 N5 O3 CC[C@@H](C....
26 4WVU ic50 = 1.97 uM MAA VAL 3V8 PHE HOX n/a n/a
27 4WVT ic50 = 4.87 uM MAA PHE PRO PHE PHE 3V7 n/a n/a
28 4WVS ic50 = 0.54 uM MAA LPH PRO PHE 4LZ n/a n/a
29 5C7A - 4YE C15 H22 N3 O C[C@@H]1CN....
30 5C3K ic50 = 110 uM 4XF C8 H13 N4 O C[C@@H](C(....
31 5C7D ic50 = 7.7 uM 4YF C14 H20 Cl N4 O C[C@@H]1CN....
32 5C83 ic50 = 0.16 uM 4YN C25 H35 N4 O2 C[C@@H]1CN....
33 5C84 ic50 = 0.64 uM 4YL C18 H28 Cl N4 O2 C[C@@H]1CN....
34 5C0K ic50 = 1200 uM 4WK C8 H18 N3 O2 C[C@@H](C(....
35 5C7C ic50 = 5.5 uM 4YC C17 H25 Cl N3 O C[C@@H]1CN....
36 3UW4 Ki = 0.017 uM MAA CHG PRO 0DQ n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 4YE; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 4YE 1 1
2 4YF 0.538462 0.9
3 4YC 0.423529 0.854839
Similar Ligands (3D)
Ligand no: 1; Ligand: 4YE; Similar ligands found: 369
No: Ligand Similarity coefficient
1 QS4 0.9429
2 6IP 0.9419
3 EMU 0.9391
4 D5F 0.9333
5 6BK 0.9271
6 5XM 0.9239
7 ZEA 0.9236
8 L12 0.9210
9 KTV 0.9203
10 8M5 0.9181
11 D59 0.9169
12 47X 0.9164
13 LI4 0.9157
14 OUA 0.9155
15 ZW2 0.9152
16 H0V 0.9149
17 SIJ 0.9148
18 D8B 0.9130
19 D64 0.9122
20 DX6 0.9116
21 LU2 0.9116
22 AEY 0.9112
23 WA2 0.9112
24 LFK 0.9101
25 C0V 0.9101
26 CIU 0.9100
27 97K 0.9095
28 1V8 0.9087
29 B5A 0.9085
30 9ME 0.9080
31 5R9 0.9077
32 TYP 0.9077
33 VXP 0.9074
34 VXM 0.9073
35 M77 0.9072
36 12R 0.9070
37 SCE 0.9069
38 E92 0.9069
39 OUG 0.9068
40 22M 0.9067
41 MW5 0.9063
42 41L 0.9061
43 15I 0.9050
44 39R 0.9042
45 7EH 0.9041
46 IW4 0.9038
47 M62 0.9033
48 F91 0.9033
49 KVD 0.9029
50 4ZW 0.9025
51 FY8 0.9021
52 0NJ 0.9021
53 IXG 0.9012
54 5V3 0.9009
55 9RK 0.9004
56 IPL 0.9002
57 E98 0.8999
58 LJ2 0.8998
59 4P9 0.8992
60 6QT 0.8992
61 E6Q 0.8990
62 2OX 0.8988
63 CMP 0.8986
64 G2V 0.8983
65 A63 0.8982
66 YE7 0.8982
67 SNJ 0.8975
68 JE7 0.8972
69 H35 0.8971
70 WG8 0.8962
71 M5A 0.8960
72 2L2 0.8959
73 DFL 0.8959
74 0OP 0.8958
75 BZM 0.8958
76 91F 0.8955
77 ESJ 0.8955
78 F41 0.8953
79 DZ2 0.8953
80 2JP 0.8952
81 4K2 0.8951
82 3JC 0.8949
83 RE4 0.8946
84 9JH 0.8944
85 20D 0.8941
86 JVD 0.8940
87 HCC 0.8940
88 DE7 0.8939
89 4KN 0.8938
90 KTM 0.8931
91 EEY 0.8931
92 1V1 0.8930
93 G30 0.8930
94 LJ1 0.8929
95 JCQ 0.8927
96 801 0.8926
97 TCT 0.8925
98 T5J 0.8925
99 N5B 0.8923
100 AJ4 0.8921
101 08C 0.8920
102 CWP 0.8918
103 8KW 0.8917
104 00G 0.8917
105 0MB 0.8916
106 RGK 0.8915
107 CMG 0.8914
108 U14 0.8912
109 LZ4 0.8910
110 4L2 0.8909
111 HPX 0.8898
112 120 0.8897
113 A0R 0.8896
114 7ZO 0.8895
115 83D 0.8894
116 6FX 0.8894
117 Q5M 0.8893
118 7LU 0.8891
119 PV2 0.8889
120 4VC 0.8887
121 6H2 0.8885
122 ZIP 0.8885
123 STL 0.8882
124 AGI 0.8880
125 1Q4 0.8879
126 4CN 0.8876
127 FCW 0.8875
128 3WL 0.8874
129 NAR 0.8873
130 BMZ 0.8871
131 1V3 0.8870
132 M3W 0.8869
133 V15 0.8869
134 IDZ 0.8868
135 4RG 0.8868
136 0QV 0.8868
137 122 0.8867
138 MQR 0.8867
139 25F 0.8865
140 PFT 0.8864
141 SZ5 0.8863
142 B4L 0.8862
143 TKT 0.8862
144 GVI 0.8860
145 O9Q 0.8859
146 5WK 0.8858
147 IPJ 0.8858
148 ZEZ 0.8857
149 C4F 0.8857
150 GJW 0.8857
151 T21 0.8856
152 UV4 0.8852
153 4ZF 0.8851
154 5YA 0.8851
155 RE2 0.8850
156 PE2 0.8849
157 BC3 0.8847
158 QUE 0.8845
159 AP6 0.8842
160 7WD 0.8841
161 124 0.8841
162 YIP 0.8840
163 0LA 0.8840
164 6DQ 0.8837
165 2L1 0.8837
166 YE6 0.8837
167 ADN 0.8836
168 LJ5 0.8834
169 0OM 0.8833
170 NXY 0.8832
171 J8D 0.8831
172 0QX 0.8830
173 FTK 0.8826
174 NXB 0.8824
175 RKY 0.8822
176 MI2 0.8822
177 CR4 0.8820
178 CWE 0.8820
179 IEE 0.8819
180 0OK 0.8817
181 XYP XYP 0.8817
182 JBB 0.8817
183 2QU 0.8816
184 OA4 0.8815
185 15Q 0.8815
186 U12 0.8814
187 BXS 0.8812
188 HFS 0.8812
189 QTJ 0.8809
190 5HG 0.8809
191 A8D 0.8809
192 IGP 0.8808
193 6XC 0.8806
194 35K 0.8805
195 EXG 0.8805
196 L3L 0.8804
197 RNK 0.8804
198 AX5 0.8804
199 P4T 0.8803
200 5AV 0.8802
201 E9L 0.8798
202 121 0.8797
203 A73 0.8797
204 AJ6 0.8795
205 HHV 0.8794
206 5P7 0.8791
207 MT6 0.8789
208 WLH 0.8788
209 8MF 0.8787
210 PV0 0.8785
211 3F4 0.8785
212 KXN 0.8779
213 XYP XIM 0.8777
214 VT3 0.8776
215 NAL 0.8774
216 MYC 0.8774
217 NU3 0.8773
218 3QI 0.8773
219 FIP 0.8773
220 DFV 0.8773
221 F40 0.8772
222 CHJ 0.8772
223 EXP 0.8771
224 4JV 0.8770
225 PMM 0.8769
226 PZX 0.8769
227 OAG 0.8767
228 NKI 0.8766
229 S45 0.8759
230 WCU 0.8759
231 VGV 0.8757
232 RF2 0.8757
233 3TI 0.8756
234 CWB 0.8753
235 MJW 0.8753
236 BUN 0.8751
237 BVB 0.8750
238 25K 0.8749
239 MGI 0.8749
240 CDJ 0.8747
241 246 0.8747
242 7L4 0.8746
243 338 0.8746
244 DIH 0.8745
245 TRP 0.8743
246 23M 0.8740
247 XYS XYS 0.8739
248 DH2 0.8739
249 UN9 0.8739
250 94M 0.8739
251 GU7 0.8738
252 40N 0.8735
253 1CE 0.8733
254 OSY 0.8733
255 GJG 0.8733
256 53N 0.8731
257 MXA 0.8723
258 NZ4 0.8723
259 T07 0.8723
260 0UL 0.8722
261 K3T 0.8721
262 D25 0.8719
263 FL8 0.8718
264 XYP XYS 0.8718
265 26A 0.8718
266 5PK 0.8717
267 FHV 0.8716
268 DZ1 0.8716
269 9MK 0.8715
270 A45 0.8712
271 1V4 0.8710
272 BMC 0.8709
273 D09 0.8708
274 9M9 0.8706
275 U55 0.8706
276 QEI 0.8706
277 DDC 0.8705
278 0HV 0.8702
279 2JX 0.8701
280 CHV 0.8701
281 LC1 0.8699
282 2UV 0.8698
283 108 0.8694
284 0RU 0.8693
285 J2N 0.8692
286 PV1 0.8691
287 FL9 0.8690
288 6JM 0.8688
289 BGK 0.8686
290 GQZ 0.8684
291 XYS AZI XYS 0.8679
292 NEU 0.8679
293 JFS 0.8678
294 833 0.8676
295 6JO 0.8676
296 DQH 0.8674
297 NQK 0.8672
298 3D1 0.8668
299 CT0 0.8665
300 FSE 0.8663
301 PHQ DTH 0.8662
302 LIT 0.8661
303 EBB 0.8659
304 11X 0.8659
305 0QA 0.8658
306 UN4 0.8655
307 5V0 0.8652
308 A4V 0.8652
309 EYY 0.8652
310 JPB 0.8649
311 5M2 0.8648
312 5NN 0.8641
313 JF5 0.8641
314 KUP 0.8639
315 NPZ 0.8636
316 AT2 0.8636
317 AVX 0.8636
318 DZ3 0.8635
319 O9Z 0.8635
320 U13 0.8632
321 XYP XDN 0.8631
322 LOX XYP 0.8629
323 A11 0.8625
324 PU2 0.8624
325 O9T 0.8621
326 NOC 0.8621
327 JON 0.8619
328 F18 0.8618
329 0XR 0.8617
330 BFS 0.8611
331 0SY 0.8608
332 XDN XYP 0.8607
333 SAK 0.8606
334 92O 0.8604
335 HMX 0.8604
336 CMZ 0.8602
337 LRT 0.8598
338 QRP 0.8595
339 H52 0.8595
340 RCM 0.8594
341 XDL XYP 0.8594
342 XIF XYP 0.8593
343 STV 0.8593
344 O2Q 0.8592
345 G50 0.8592
346 TPM 0.8591
347 521 0.8590
348 9W7 0.8585
349 6JP 0.8584
350 109 0.8584
351 F5N 0.8583
352 3GX 0.8581
353 NPS 0.8578
354 5C1 0.8577
355 6B5 0.8575
356 51P 0.8573
357 CUH 0.8573
358 NRG 0.8572
359 5NR 0.8570
360 9CE 0.8569
361 6MD 0.8569
362 TQT 0.8556
363 KU1 0.8548
364 5MX 0.8545
365 Q11 0.8542
366 GLC GLA 0.8540
367 SNP 0.8539
368 IAG 0.8527
369 M01 0.8517
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5C83; Ligand: 4YN; 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: 5c83.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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