Receptor
PDB id Resolution Class Description Source Keywords
4oq6 1.81 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF HUMAN MCL-1 BOUND TO INHIBITOR 4-HYDROX PROPYLBIPHENYL-3-CARBOXYLIC ACID HOMO SAPIENS APOPTOSIS-INHIBITOR COMPLEX
Ref.: FRAGMENT-BASED DISCOVERY OF POTENT INHIBITORS OF TH ANTI-APOPTOTIC MCL-1 PROTEIN. BIOORG.MED.CHEM.LETT. V. 24 1484 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2UV A:401;
B:401;
Valid;
Valid;
none;
none;
ic50 = 3.3 uM
256.296 C16 H16 O3 CCCc1...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6OQB 1.6 Å NON-ENZYME: OTHER CO-CRYSTAL STRUCTURE OF MCL1 WITH INHIBITOR 10 HOMO SAPIENS INHIBITOR APOPTOSIS PROTEIN-PROTEIN INTERACTION APOPTOSISINHIBITOR COMPLEX
Ref.: AMG 176, A SELECTIVE MCL1 INHIBITOR, IS EFFECTIVE I HEMATOLOGIC CANCER MODELS ALONE AND IN COMBINATION ESTABLISHED THERAPIES. CANCER DISCOV V. 8 1582 2018
Members (38)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6UDI ic50 = 0.3 nM Q4S C36 H47 Cl N4 O7 S CN1CC/C=C/....
2 6OQB Ki = 0.00004 uM N0J C32 H39 Cl N2 O5 S CC[C@@H]1C....
3 6QZ5 - JLE C25 H22 N4 O2 S CCc1c(c2c(....
4 6QYP - JL5 C29 H31 Cl N4 O4 S CCc1c(c2c(....
5 6O6F ic50 = 0.04 uM LOD C23 H24 Cl N O3 c1cc2c(cc1....
6 6QZ6 - JLE C25 H22 N4 O2 S CCc1c(c2c(....
7 6UDX ic50 = 10 nM Q57 C25 H28 Cl N O4 c1cc2c(cc1....
8 5IF4 Ki < 1 nM 6AK C39 H39 Cl2 N5 O4 Cc1cc(cc(c....
9 6U65 Ki = 0.77 uM Q0A C26 H28 F N3 O4 S2 c1ccc(cc1)....
10 6O6G ic50 = 0.3 uM LOJ C21 H21 Cl2 N O3 c1cc2c(cc1....
11 6B4U Ki = 21 nM CN7 C35 H36 N2 O4 Cc1ccccc1c....
12 4WMR - 865 C37 H36 N6 O4 Cc1ccnc(c1....
13 6OQD Ki = 0.00014 uM N0M C31 H39 Cl N2 O5 S C[C@@H]1CC....
14 6UDT ic50 = 0.6 nM Q4V C33 H39 Cl N2 O6 CN1CC/C=C/....
15 6UD2 ic50 = 0.3 nM Q4D C40 H52 Cl F2 N5 O7 S CN1CC/C=C/....
16 4OQ6 ic50 = 3.3 uM 2UV C16 H16 O3 CCCc1ccc(c....
17 6NE5 Ki = 0.058 nM KJP C39 H39 Cl2 N5 O4 Cc1cc(cc(c....
18 6UDY ic50 = 27 nM Q54 C24 H26 Cl N O3 c1cc2c(cc1....
19 3WIY ic50 = 0.61 uM LC6 C47 H46 N6 O8 S2 Cc1cc(ccc1....
20 5VKC - 9EA C46 H46 N6 O5 Cc1c(c(nn1....
21 6QZ8 - JL8 C24 H21 Cl N2 O4 S CCc1c(c2c(....
22 6P3P ic50 = 0.145 uM NQJ C23 H20 Cl F3 N2 O5 S2 Cc1cc(sc1S....
23 6U67 Ki = 0.95 uM Q01 C30 H36 N4 O5 S2 CC(C)(C)c1....
24 5FC4 Ki = 231 nM 5WL C23 H21 Cl N2 O4 S CS(=O)(=O)....
25 6QFQ - J3E C27 H25 N3 O3 Cc1c(c(n[n....
26 6OQC Ki = 0.00005 uM N0S C31 H37 Cl N2 O5 S C[C@@H]1CC....
27 6YBG Ki = 13 nM OJT C36 H36 Cl2 N4 O5 S Cc1c(ccc(c....
28 6OQN ic50 = 0.01 uM N0P C26 H31 Cl N2 O5 S c1cc2c3cc1....
29 6FS1 Kd = 0.098 uM E4Q C34 H35 N5 O3 S Cc1cc(nn1C....
30 3WIX ic50 = 0.54 uM LC3 C28 H22 N2 O5 c1ccc2c(c1....
31 6B4L Ki = 0.34 uM CJY C22 H19 N O3 c1ccc2c(c1....
32 4HW3 Ki = 0.32 uM 19G C20 H19 Cl O3 S Cc1cc(cc(c....
33 5KU9 ic50 = 1.49 uM 6XJ C33 H36 Br Cl2 N5 O4 CNC(=O)C[C....
34 4ZBI Ki = 0.31 uM 4M6 C25 H23 N O3 c1ccc2c(c1....
35 6UDU ic50 = 1.7 nM Q4Y C30 H35 Cl N2 O5 CN1C/C=C/C....
36 6UDV Ki = 0.051 nM Q51 C32 H39 Cl N2 O5 S C[C@H]1C/C....
37 6QZB - JLK C24 H23 N3 O2 S CCc1c(c2c(....
38 4ZBF Ki = 0.074 uM 4M7 C25 H23 N O4 S c1ccc2c(c1....
70% Homology Family (38)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 6UDI ic50 = 0.3 nM Q4S C36 H47 Cl N4 O7 S CN1CC/C=C/....
2 6OQB Ki = 0.00004 uM N0J C32 H39 Cl N2 O5 S CC[C@@H]1C....
3 6QZ5 - JLE C25 H22 N4 O2 S CCc1c(c2c(....
4 6QYP - JL5 C29 H31 Cl N4 O4 S CCc1c(c2c(....
5 6O6F ic50 = 0.04 uM LOD C23 H24 Cl N O3 c1cc2c(cc1....
6 6QZ6 - JLE C25 H22 N4 O2 S CCc1c(c2c(....
7 6UDX ic50 = 10 nM Q57 C25 H28 Cl N O4 c1cc2c(cc1....
8 5IF4 Ki < 1 nM 6AK C39 H39 Cl2 N5 O4 Cc1cc(cc(c....
9 6U65 Ki = 0.77 uM Q0A C26 H28 F N3 O4 S2 c1ccc(cc1)....
10 6O6G ic50 = 0.3 uM LOJ C21 H21 Cl2 N O3 c1cc2c(cc1....
11 6B4U Ki = 21 nM CN7 C35 H36 N2 O4 Cc1ccccc1c....
12 4WMR - 865 C37 H36 N6 O4 Cc1ccnc(c1....
13 6OQD Ki = 0.00014 uM N0M C31 H39 Cl N2 O5 S C[C@@H]1CC....
14 6UDT ic50 = 0.6 nM Q4V C33 H39 Cl N2 O6 CN1CC/C=C/....
15 6UD2 ic50 = 0.3 nM Q4D C40 H52 Cl F2 N5 O7 S CN1CC/C=C/....
16 4OQ6 ic50 = 3.3 uM 2UV C16 H16 O3 CCCc1ccc(c....
17 6NE5 Ki = 0.058 nM KJP C39 H39 Cl2 N5 O4 Cc1cc(cc(c....
18 6UDY ic50 = 27 nM Q54 C24 H26 Cl N O3 c1cc2c(cc1....
19 3WIY ic50 = 0.61 uM LC6 C47 H46 N6 O8 S2 Cc1cc(ccc1....
20 5VKC - 9EA C46 H46 N6 O5 Cc1c(c(nn1....
21 6QZ8 - JL8 C24 H21 Cl N2 O4 S CCc1c(c2c(....
22 6P3P ic50 = 0.145 uM NQJ C23 H20 Cl F3 N2 O5 S2 Cc1cc(sc1S....
23 6U67 Ki = 0.95 uM Q01 C30 H36 N4 O5 S2 CC(C)(C)c1....
24 5FC4 Ki = 231 nM 5WL C23 H21 Cl N2 O4 S CS(=O)(=O)....
25 6QFQ - J3E C27 H25 N3 O3 Cc1c(c(n[n....
26 6OQC Ki = 0.00005 uM N0S C31 H37 Cl N2 O5 S C[C@@H]1CC....
27 6YBG Ki = 13 nM OJT C36 H36 Cl2 N4 O5 S Cc1c(ccc(c....
28 6OQN ic50 = 0.01 uM N0P C26 H31 Cl N2 O5 S c1cc2c3cc1....
29 6FS1 Kd = 0.098 uM E4Q C34 H35 N5 O3 S Cc1cc(nn1C....
30 3WIX ic50 = 0.54 uM LC3 C28 H22 N2 O5 c1ccc2c(c1....
31 6B4L Ki = 0.34 uM CJY C22 H19 N O3 c1ccc2c(c1....
32 4HW3 Ki = 0.32 uM 19G C20 H19 Cl O3 S Cc1cc(cc(c....
33 5KU9 ic50 = 1.49 uM 6XJ C33 H36 Br Cl2 N5 O4 CNC(=O)C[C....
34 4ZBI Ki = 0.31 uM 4M6 C25 H23 N O3 c1ccc2c(c1....
35 6UDU ic50 = 1.7 nM Q4Y C30 H35 Cl N2 O5 CN1C/C=C/C....
36 6UDV Ki = 0.051 nM Q51 C32 H39 Cl N2 O5 S C[C@H]1C/C....
37 6QZB - JLK C24 H23 N3 O2 S CCc1c(c2c(....
38 4ZBF Ki = 0.074 uM 4M7 C25 H23 N O4 S c1ccc2c(c1....
50% Homology Family (38)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 6UDI ic50 = 0.3 nM Q4S C36 H47 Cl N4 O7 S CN1CC/C=C/....
2 6OQB Ki = 0.00004 uM N0J C32 H39 Cl N2 O5 S CC[C@@H]1C....
3 6QZ5 - JLE C25 H22 N4 O2 S CCc1c(c2c(....
4 6QYP - JL5 C29 H31 Cl N4 O4 S CCc1c(c2c(....
5 6O6F ic50 = 0.04 uM LOD C23 H24 Cl N O3 c1cc2c(cc1....
6 6QZ6 - JLE C25 H22 N4 O2 S CCc1c(c2c(....
7 6UDX ic50 = 10 nM Q57 C25 H28 Cl N O4 c1cc2c(cc1....
8 5IF4 Ki < 1 nM 6AK C39 H39 Cl2 N5 O4 Cc1cc(cc(c....
9 6U65 Ki = 0.77 uM Q0A C26 H28 F N3 O4 S2 c1ccc(cc1)....
10 6O6G ic50 = 0.3 uM LOJ C21 H21 Cl2 N O3 c1cc2c(cc1....
11 6B4U Ki = 21 nM CN7 C35 H36 N2 O4 Cc1ccccc1c....
12 4WMR - 865 C37 H36 N6 O4 Cc1ccnc(c1....
13 6OQD Ki = 0.00014 uM N0M C31 H39 Cl N2 O5 S C[C@@H]1CC....
14 6UDT ic50 = 0.6 nM Q4V C33 H39 Cl N2 O6 CN1CC/C=C/....
15 6UD2 ic50 = 0.3 nM Q4D C40 H52 Cl F2 N5 O7 S CN1CC/C=C/....
16 4OQ6 ic50 = 3.3 uM 2UV C16 H16 O3 CCCc1ccc(c....
17 6NE5 Ki = 0.058 nM KJP C39 H39 Cl2 N5 O4 Cc1cc(cc(c....
18 6UDY ic50 = 27 nM Q54 C24 H26 Cl N O3 c1cc2c(cc1....
19 3WIY ic50 = 0.61 uM LC6 C47 H46 N6 O8 S2 Cc1cc(ccc1....
20 5VKC - 9EA C46 H46 N6 O5 Cc1c(c(nn1....
21 6QZ8 - JL8 C24 H21 Cl N2 O4 S CCc1c(c2c(....
22 6P3P ic50 = 0.145 uM NQJ C23 H20 Cl F3 N2 O5 S2 Cc1cc(sc1S....
23 6U67 Ki = 0.95 uM Q01 C30 H36 N4 O5 S2 CC(C)(C)c1....
24 5FC4 Ki = 231 nM 5WL C23 H21 Cl N2 O4 S CS(=O)(=O)....
25 6QFQ - J3E C27 H25 N3 O3 Cc1c(c(n[n....
26 6OQC Ki = 0.00005 uM N0S C31 H37 Cl N2 O5 S C[C@@H]1CC....
27 6YBG Ki = 13 nM OJT C36 H36 Cl2 N4 O5 S Cc1c(ccc(c....
28 6OQN ic50 = 0.01 uM N0P C26 H31 Cl N2 O5 S c1cc2c3cc1....
29 6FS1 Kd = 0.098 uM E4Q C34 H35 N5 O3 S Cc1cc(nn1C....
30 3WIX ic50 = 0.54 uM LC3 C28 H22 N2 O5 c1ccc2c(c1....
31 6B4L Ki = 0.34 uM CJY C22 H19 N O3 c1ccc2c(c1....
32 4HW3 Ki = 0.32 uM 19G C20 H19 Cl O3 S Cc1cc(cc(c....
33 5KU9 ic50 = 1.49 uM 6XJ C33 H36 Br Cl2 N5 O4 CNC(=O)C[C....
34 4ZBI Ki = 0.31 uM 4M6 C25 H23 N O3 c1ccc2c(c1....
35 6UDU ic50 = 1.7 nM Q4Y C30 H35 Cl N2 O5 CN1C/C=C/C....
36 6UDV Ki = 0.051 nM Q51 C32 H39 Cl N2 O5 S C[C@H]1C/C....
37 6QZB - JLK C24 H23 N3 O2 S CCc1c(c2c(....
38 4ZBF Ki = 0.074 uM 4M7 C25 H23 N O4 S c1ccc2c(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 2UV; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 2UV 1 1
2 1FL 0.403509 0.69697
Similar Ligands (3D)
Ligand no: 1; Ligand: 2UV; Similar ligands found: 285
No: Ligand Similarity coefficient
1 GVI 0.9514
2 GA6 0.9306
3 5YA 0.9293
4 5WW 0.9287
5 TVZ 0.9280
6 M16 0.9244
7 W2E 0.9229
8 91F 0.9228
9 S1C 0.9223
10 27F 0.9223
11 F08 0.9222
12 6T5 0.9203
13 O53 0.9201
14 5TU 0.9193
15 U4J 0.9191
16 OSY 0.9180
17 A64 0.9174
18 CDJ 0.9171
19 1V0 0.9164
20 1UW 0.9159
21 1UZ 0.9157
22 W8L 0.9150
23 ZEA 0.9147
24 1HP 0.9137
25 Q92 0.9136
26 08C 0.9134
27 A63 0.9130
28 2ZI 0.9128
29 JFS 0.9125
30 72G 0.9116
31 F36 0.9114
32 H2W 0.9113
33 TVC 0.9105
34 NU3 0.9104
35 DFL 0.9095
36 A73 0.9094
37 L43 0.9092
38 121 0.9092
39 XAV 0.9088
40 Z8R 0.9086
41 RGK 0.9086
42 IY5 0.9086
43 1UT 0.9086
44 E9L 0.9085
45 AGI 0.9084
46 25F 0.9083
47 O9Z 0.9082
48 1UR 0.9078
49 A6Z 0.9074
50 FBC 0.9068
51 NKI 0.9066
52 1V1 0.9063
53 31F 0.9059
54 VBC 0.9056
55 JL7 0.9055
56 06R 0.9051
57 WLH 0.9050
58 VT3 0.9049
59 S1D 0.9044
60 SZ5 0.9039
61 M3W 0.9038
62 1Q1 0.9037
63 29F 0.9037
64 3F4 0.9037
65 20D 0.9032
66 U13 0.9030
67 6JP 0.9028
68 A9E 0.9007
69 NAR 0.9007
70 32F 0.9003
71 72H 0.9002
72 CR4 0.8997
73 801 0.8990
74 MRE 0.8967
75 F18 0.8967
76 BMZ 0.8965
77 O9T 0.8959
78 4ZF 0.8959
79 DFV 0.8955
80 338 0.8949
81 BO1 0.8948
82 802 0.8946
83 8UY 0.8945
84 J8D 0.8944
85 BJ4 0.8942
86 CWE 0.8942
87 P34 0.8938
88 1VG 0.8936
89 PNG 0.8935
90 MR4 0.8932
91 N5B 0.8932
92 FHI 0.8930
93 A05 0.8929
94 6H2 0.8927
95 GN5 0.8926
96 KHP 0.8922
97 BX4 0.8921
98 124 0.8920
99 57U 0.8920
100 WG8 0.8919
101 LU2 0.8907
102 PNW 0.8907
103 PW8 0.8905
104 B7H 0.8903
105 123 0.8902
106 HH6 0.8899
107 6BK 0.8896
108 RNP 0.8893
109 KMP 0.8893
110 3K1 0.8892
111 97K 0.8892
112 1V8 0.8891
113 122 0.8885
114 ECZ 0.8883
115 A26 0.8883
116 OAQ 0.8882
117 MR5 0.8879
118 IDZ 0.8878
119 697 0.8878
120 AWE 0.8876
121 B4L 0.8875
122 IPJ 0.8873
123 6ZE 0.8871
124 SNP 0.8870
125 272 0.8868
126 4RG 0.8868
127 5B2 0.8866
128 5ZM 0.8865
129 9C8 0.8862
130 YI1 0.8862
131 T5J 0.8862
132 0K7 0.8859
133 3TI 0.8852
134 A9B 0.8851
135 120 0.8848
136 SGW 0.8844
137 X2L 0.8844
138 CVF 0.8843
139 NZ4 0.8842
140 PIQ 0.8841
141 88S 0.8841
142 U1T 0.8837
143 G2V 0.8832
144 KWV 0.8829
145 7G2 0.8827
146 1SF 0.8821
147 5NN 0.8821
148 334 0.8818
149 Q2S 0.8815
150 GF7 0.8810
151 1Q2 0.8806
152 3GX 0.8803
153 0DF 0.8801
154 Q0K 0.8800
155 2QU 0.8800
156 3JD 0.8798
157 5E5 0.8797
158 3N0 0.8797
159 HV4 0.8794
160 9JT 0.8794
161 53N 0.8794
162 147 0.8792
163 F70 0.8790
164 LZ7 0.8790
165 0XR 0.8789
166 907 0.8788
167 HCC 0.8788
168 OQR 0.8784
169 68C 0.8783
170 H32 0.8778
171 245 0.8778
172 L2K 0.8776
173 PNJ 0.8771
174 EEY 0.8769
175 SJR 0.8768
176 57D 0.8767
177 28A 0.8766
178 AO 0.8764
179 A5H 0.8764
180 DX8 0.8763
181 XYP XYP 0.8761
182 0NJ 0.8759
183 9B2 0.8756
184 OSJ 0.8751
185 GEN 0.8749
186 BZH 0.8748
187 BVS 0.8742
188 SAK 0.8741
189 F40 0.8740
190 EMU 0.8738
191 1XS 0.8736
192 2QV 0.8734
193 5FL 0.8734
194 OT4 0.8734
195 5P3 0.8732
196 C4E 0.8732
197 JKN 0.8731
198 J45 0.8730
199 0LA 0.8730
200 4P9 0.8729
201 QUE 0.8729
202 ISX 0.8721
203 AD6 0.8719
204 7FZ 0.8718
205 IIH 0.8718
206 3JC 0.8717
207 5F8 0.8716
208 3WL 0.8716
209 C0V 0.8712
210 QR2 0.8711
211 8E3 0.8711
212 1SX 0.8702
213 797 0.8698
214 4YE 0.8698
215 0SY 0.8697
216 KWK 0.8696
217 27M 0.8696
218 DL6 0.8695
219 6JM 0.8692
220 9CE 0.8689
221 OSD 0.8688
222 U14 0.8686
223 28B 0.8682
224 7FC 0.8679
225 397 0.8674
226 8M5 0.8674
227 0H5 0.8673
228 HWB 0.8673
229 7L4 0.8670
230 NE2 0.8668
231 3D8 0.8665
232 041 0.8663
233 IQW 0.8657
234 2P3 0.8657
235 4GU 0.8656
236 WDW 0.8655
237 DXK 0.8654
238 5TT 0.8653
239 YE7 0.8652
240 LZ4 0.8645
241 R4E 0.8643
242 0DJ 0.8640
243 HRD 0.8639
244 RPB 0.8638
245 WA2 0.8638
246 8G6 0.8638
247 4NR 0.8637
248 H35 0.8634
249 P4L 0.8628
250 BBP 0.8627
251 47V 0.8626
252 DDC 0.8626
253 65W 0.8620
254 ZRK 0.8618
255 7EH 0.8617
256 4KN 0.8616
257 CMG 0.8615
258 4AU 0.8611
259 T98 0.8607
260 MBT 0.8603
261 JTE 0.8600
262 JTK 0.8600
263 S98 0.8597
264 6TJ 0.8593
265 1FE 0.8590
266 9PP 0.8587
267 2WU 0.8586
268 ZRL 0.8584
269 SIJ 0.8584
270 4FF 0.8579
271 AP6 0.8571
272 OSG 0.8568
273 S16 0.8568
274 AU6 0.8564
275 GAL NPO 0.8556
276 C3G 0.8546
277 BUX 0.8546
278 MT6 0.8542
279 1Q4 0.8541
280 QDR 0.8539
281 NVS 0.8537
282 15I 0.8533
283 NNF 0.8531
284 LR2 0.8517
285 HDI 0.8511
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6OQB; Ligand: N0J; 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: 6oqb.bio2) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6OQB; Ligand: N0J; 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: 6oqb.bio2) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6OQB; Ligand: N0J; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 6oqb.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
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