Receptor
PDB id Resolution Class Description Source Keywords
5C7D 2.25 Å EC: 6.3.2.- FRAGMENT-BASED DRUG DISCOVERY TARGETING INHIBITOR OF APOPTOS PROTEINS: COMPOUND 17 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...
4YF A:402;
Valid;
none;
ic50 = 7.7 uM
295.788 C14 H20 Cl N4 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: 4YF; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 4YF 1 1
2 4YE 0.538462 0.9
3 4YC 0.443182 0.890625
Similar Ligands (3D)
Ligand no: 1; Ligand: 4YF; Similar ligands found: 264
No: Ligand Similarity coefficient
1 D5F 0.9513
2 LU2 0.9300
3 LZ7 0.9275
4 D4O 0.9274
5 ZW2 0.9244
6 L12 0.9219
7 QS4 0.9215
8 M62 0.9208
9 SCE 0.9183
10 D4X 0.9173
11 EMU 0.9143
12 6XC 0.9137
13 8M5 0.9133
14 7LU 0.9120
15 QUE 0.9094
16 OUG 0.9092
17 KTV 0.9085
18 100 0.9077
19 J8D 0.9072
20 ZEA 0.9070
21 5XM 0.9067
22 1V8 0.9066
23 M77 0.9062
24 FY8 0.9059
25 OUA 0.9049
26 6BK 0.9049
27 D8B 0.9040
28 41L 0.9039
29 DN8 0.9039
30 97K 0.9036
31 SIJ 0.9024
32 3TI 0.9022
33 3WL 0.9020
34 MYC 0.9017
35 AEY 0.9017
36 FIP 0.9008
37 NAR 0.8998
38 KVD 0.8994
39 WA2 0.8991
40 F13 0.8955
41 PE2 0.8953
42 CWE 0.8953
43 DH2 0.8947
44 HCC 0.8944
45 O9Q 0.8943
46 5V3 0.8943
47 6FX 0.8941
48 MT6 0.8940
49 VXM 0.8939
50 JCQ 0.8937
51 SAK 0.8933
52 8MF 0.8932
53 ZEZ 0.8931
54 AJ4 0.8928
55 H0V 0.8927
56 C0V 0.8926
57 3JC 0.8923
58 ML1 0.8919
59 22M 0.8917
60 15I 0.8916
61 EEY 0.8916
62 T5J 0.8915
63 1Q4 0.8910
64 MH5 0.8908
65 CMG 0.8908
66 DZ2 0.8908
67 IW4 0.8906
68 DQH 0.8905
69 G30 0.8900
70 CIU 0.8900
71 C4F 0.8900
72 6B5 0.8893
73 DX6 0.8891
74 BC3 0.8891
75 VXP 0.8889
76 20D 0.8882
77 57D 0.8882
78 KMP 0.8881
79 WG8 0.8880
80 DFL 0.8880
81 Q5M 0.8879
82 2OX 0.8878
83 6JP 0.8877
84 AGI 0.8875
85 UV4 0.8866
86 B4L 0.8866
87 0HV 0.8865
88 IPL 0.8864
89 DZ3 0.8864
90 4KN 0.8864
91 9RK 0.8863
92 F91 0.8863
93 TYP 0.8859
94 4RG 0.8850
95 5R9 0.8848
96 L3L 0.8848
97 00G 0.8847
98 0OP 0.8843
99 4ZW 0.8842
100 PZX 0.8842
101 BUN 0.8840
102 338 0.8840
103 BZM 0.8838
104 6QT 0.8836
105 IM5 0.8836
106 BFS 0.8835
107 T61 0.8834
108 0RB 0.8833
109 5PK 0.8833
110 A63 0.8832
111 IXG 0.8825
112 O9Z 0.8821
113 IRH 0.8819
114 9M9 0.8817
115 3XL 0.8816
116 DFV 0.8815
117 FSE 0.8811
118 TKT 0.8811
119 39R 0.8808
120 9ME 0.8808
121 T21 0.8808
122 5YA 0.8805
123 O9T 0.8804
124 J8G 0.8803
125 9JH 0.8802
126 KTM 0.8802
127 ASE 0.8801
128 A0R 0.8797
129 35K 0.8797
130 WLH 0.8796
131 FL8 0.8796
132 CWP 0.8792
133 GVI 0.8791
134 MYU 0.8788
135 FZB 0.8788
136 0QV 0.8787
137 4L2 0.8786
138 4ZF 0.8785
139 CMZ 0.8784
140 5AV 0.8783
141 GJW 0.8781
142 AJ6 0.8780
143 CHJ 0.8780
144 JBB 0.8780
145 5MX 0.8779
146 7ZO 0.8778
147 4K2 0.8777
148 GQZ 0.8770
149 U14 0.8769
150 0RU 0.8768
151 IDZ 0.8764
152 0QX 0.8764
153 4P9 0.8760
154 D59 0.8760
155 HMX 0.8757
156 4JV 0.8756
157 H35 0.8756
158 8KW 0.8756
159 EXP 0.8754
160 OAG 0.8750
161 0H5 0.8750
162 HWB 0.8747
163 TCT 0.8742
164 CR4 0.8740
165 BMZ 0.8737
166 KXN 0.8735
167 HPX 0.8733
168 2L2 0.8733
169 94M 0.8732
170 SZ5 0.8731
171 122 0.8729
172 RGK 0.8729
173 MRI 0.8728
174 AT2 0.8727
175 EBB 0.8724
176 0LA 0.8723
177 DDC 0.8723
178 NU3 0.8718
179 E9L 0.8717
180 U12 0.8716
181 6DQ 0.8716
182 IGP 0.8715
183 A73 0.8714
184 4YL 0.8714
185 A11 0.8713
186 NPZ 0.8712
187 3F4 0.8711
188 5WK 0.8707
189 QTJ 0.8706
190 CC6 0.8699
191 1OX 0.8697
192 FNT 0.8696
193 HY7 0.8693
194 25K 0.8688
195 XYP XIM 0.8687
196 DZ1 0.8685
197 HWH 0.8682
198 1V1 0.8682
199 6JO 0.8681
200 ZIP 0.8679
201 C09 0.8668
202 IPJ 0.8667
203 7DE 0.8666
204 3QI 0.8655
205 PNX 0.8652
206 BXS 0.8651
207 BGK 0.8650
208 H32 0.8649
209 M3W 0.8649
210 A45 0.8647
211 UN9 0.8647
212 QEI 0.8646
213 JVD 0.8644
214 40N 0.8642
215 PV0 0.8641
216 IAG 0.8640
217 FL9 0.8638
218 NQE 0.8638
219 PQD 0.8636
220 5WW 0.8636
221 FCW 0.8634
222 OZM 0.8633
223 WUL 0.8630
224 LJ1 0.8629
225 DIH 0.8628
226 H2W 0.8628
227 NZ4 0.8627
228 25F 0.8627
229 A8D 0.8626
230 XG1 0.8626
231 9N2 0.8624
232 OVS 0.8623
233 ND5 0.8620
234 4VC 0.8617
235 26A 0.8617
236 0NH 0.8611
237 NAL 0.8610
238 MGI 0.8608
239 108 0.8608
240 Q19 0.8606
241 6JM 0.8597
242 XYP XYP 0.8594
243 QUB 0.8592
244 U55 0.8590
245 AX5 0.8589
246 BUX 0.8588
247 4CN 0.8583
248 69W 0.8582
249 5V0 0.8575
250 QDN 0.8574
251 3N5 0.8571
252 LC1 0.8566
253 HHV 0.8559
254 9W7 0.8555
255 NIF 0.8555
256 15Q 0.8552
257 9X0 0.8551
258 IEE 0.8548
259 NXB 0.8548
260 Q11 0.8548
261 E7E 0.8542
262 QAD 0.8513
263 M08 0.8511
264 F5N 0.8507
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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