Receptor
PDB id Resolution Class Description Source Keywords
5IF4 2.39 Å NON-ENZYME: OTHER DISCOVERY OF POTENT MYELOID CELL LEUKEMIA-1 (MCL-1) INHIBITO STRUCTURE-BASED DESIGN HOMO SAPIENS MYELOID CELL LEUKEMIA-1 BCL-2 APOPTOSIS APOPTOSIS-APOPTOSINHIBITOR COMPLEX
Ref.: DISCOVERY AND BIOLOGICAL CHARACTERIZATION OF POTENT CELL LEUKEMIA-1 INHIBITORS. FEBS LETT. V. 591 240 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6AK A:400;
B:400;
Valid;
Valid;
none;
none;
Ki < 1 nM
712.664 C39 H39 Cl2 N5 O4 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5IF4 2.39 Å NON-ENZYME: OTHER DISCOVERY OF POTENT MYELOID CELL LEUKEMIA-1 (MCL-1) INHIBITO STRUCTURE-BASED DESIGN HOMO SAPIENS MYELOID CELL LEUKEMIA-1 BCL-2 APOPTOSIS APOPTOSIS-APOPTOSINHIBITOR COMPLEX
Ref.: DISCOVERY AND BIOLOGICAL CHARACTERIZATION OF POTENT CELL LEUKEMIA-1 INHIBITORS. FEBS LETT. V. 591 240 2017
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5IF4 Ki < 1 nM 6AK C39 H39 Cl2 N5 O4 Cc1cc(cc(c....
2 4WMR - 865 C37 H36 N6 O4 Cc1ccnc(c1....
3 4OQ6 ic50 = 3.3 uM 2UV C16 H16 O3 CCCc1ccc(c....
4 3WIY ic50 = 0.61 uM LC6 C47 H46 N6 O8 S2 Cc1cc(ccc1....
5 5VKC - 9EA C46 H46 N6 O5 Cc1c(c(nn1....
6 5FC4 Ki = 231 nM 5WL C23 H21 Cl N2 O4 S CS(=O)(=O)....
7 3WIX ic50 = 0.54 uM LC3 C28 H22 N2 O5 c1ccc2c(c1....
8 4HW3 Ki = 0.32 uM 19G C20 H19 Cl O3 S Cc1cc(cc(c....
9 5KU9 ic50 = 1.49 uM 6XJ C33 H36 Br Cl2 N5 O4 CNC(=O)C[C....
10 4ZBI Ki = 0.31 uM 4M6 C25 H23 N O3 c1ccc2c(c1....
11 4ZBF Ki = 0.074 uM 4M7 C25 H23 N O4 S c1ccc2c(c1....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5IF4 Ki < 1 nM 6AK C39 H39 Cl2 N5 O4 Cc1cc(cc(c....
2 4WMR - 865 C37 H36 N6 O4 Cc1ccnc(c1....
3 4OQ6 ic50 = 3.3 uM 2UV C16 H16 O3 CCCc1ccc(c....
4 3WIY ic50 = 0.61 uM LC6 C47 H46 N6 O8 S2 Cc1cc(ccc1....
5 5VKC - 9EA C46 H46 N6 O5 Cc1c(c(nn1....
6 5FC4 Ki = 231 nM 5WL C23 H21 Cl N2 O4 S CS(=O)(=O)....
7 3WIX ic50 = 0.54 uM LC3 C28 H22 N2 O5 c1ccc2c(c1....
8 4HW3 Ki = 0.32 uM 19G C20 H19 Cl O3 S Cc1cc(cc(c....
9 5KU9 ic50 = 1.49 uM 6XJ C33 H36 Br Cl2 N5 O4 CNC(=O)C[C....
10 4ZBI Ki = 0.31 uM 4M6 C25 H23 N O3 c1ccc2c(c1....
11 4ZBF Ki = 0.074 uM 4M7 C25 H23 N O4 S c1ccc2c(c1....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 5IF4 Ki < 1 nM 6AK C39 H39 Cl2 N5 O4 Cc1cc(cc(c....
2 4WMR - 865 C37 H36 N6 O4 Cc1ccnc(c1....
3 4OQ6 ic50 = 3.3 uM 2UV C16 H16 O3 CCCc1ccc(c....
4 3WIY ic50 = 0.61 uM LC6 C47 H46 N6 O8 S2 Cc1cc(ccc1....
5 5VKC - 9EA C46 H46 N6 O5 Cc1c(c(nn1....
6 5FC4 Ki = 231 nM 5WL C23 H21 Cl N2 O4 S CS(=O)(=O)....
7 3WIX ic50 = 0.54 uM LC3 C28 H22 N2 O5 c1ccc2c(c1....
8 4HW3 Ki = 0.32 uM 19G C20 H19 Cl O3 S Cc1cc(cc(c....
9 5KU9 ic50 = 1.49 uM 6XJ C33 H36 Br Cl2 N5 O4 CNC(=O)C[C....
10 4ZBI Ki = 0.31 uM 4M6 C25 H23 N O3 c1ccc2c(c1....
11 4ZBF Ki = 0.074 uM 4M7 C25 H23 N O4 S c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 6AK; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 6AK 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5IF4; Ligand: 6AK; Similar sites found: 52
This union binding pocket(no: 1) in the query (biounit: 5if4.bio2) has 59 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4XCP PLM 0.001945 0.47363 None
2 3KP6 SAL 0.002863 0.45599 None
3 5UGW GSH 0.001858 0.42408 None
4 1ECM TSA 0.01246 0.42396 None
5 3IA4 MTX 0.01355 0.41394 None
6 1L0I PSR 0.02964 0.40795 None
7 4B1X LAB 0.03125 0.40327 None
8 1N9L FMN 0.01199 0.40259 None
9 2Z9I GLY ALA THR VAL 0.04103 0.41145 2.51572
10 4IBF 1D5 0.02175 0.40032 3.10078
11 1JX6 AI2 0.03827 0.40446 3.14465
12 5CX6 CDP 0.04021 0.40274 3.14465
13 1M2Z BOG 0.0291 0.40465 3.77358
14 4OR7 25U 0.02981 0.40057 3.77358
15 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.01521 0.41536 3.80952
16 1XMY ROL 0.0126 0.42372 4.40252
17 4UBS DIF 0.01969 0.41955 4.40252
18 1XM4 PIL 0.01678 0.40937 4.40252
19 1XMU ROF 0.0184 0.40382 4.40252
20 2WKQ FMN 0.01311 0.40083 5.03145
21 3N7S 3N7 0.02666 0.41937 5.21739
22 4EJ1 FOL 0.01706 0.40199 5.22388
23 5OCA 9QZ 0.0001813 0.53762 5.66038
24 1CZA ADP 0.006077 0.44532 5.66038
25 4WQ2 3SU 0.001952 0.44195 5.66038
26 3DTU DXC 0.0326 0.41032 5.66038
27 3HP9 CF1 0.02637 0.41191 6.28931
28 2GBB CIT 0.02755 0.41019 6.41026
29 3CV2 COA 0.0209 0.41668 6.91824
30 3E3U NVC 0.01722 0.40521 7.54717
31 5JOG 6LT 0.02765 0.40223 7.54717
32 4O4Z N2O 0.00386 0.45172 7.79221
33 4R38 RBF 0.01138 0.40051 7.85714
34 3TL1 JRO 0.03762 0.40296 8.1761
35 5CHR 4NC 0.007602 0.44359 8.75912
36 3TDC 0EU 0.00004379 0.58327 10.6918
37 3WXL ADP 0.01544 0.41194 10.6918
38 5K53 STE 0.009725 0.40352 10.6918
39 2WH8 II2 0.009232 0.42213 11.9497
40 3SQP 3J8 0.03368 0.40903 11.9497
41 2Y69 CHD 0.02803 0.41224 12.5
42 1TV5 N8E 0.02266 0.40936 15.0943
43 5U83 ZN8 0.01017 0.43317 16.3522
44 4MGA 27L 0.01254 0.4388 24.5283
45 4MG9 27K 0.02309 0.41429 24.5283
46 4TV1 36M 0.03223 0.40655 24.5283
47 5DX3 EST 0.02435 0.40138 24.5283
48 3UUA 0CZ 0.02918 0.40104 24.5283
49 1M48 FRG 0.03209 0.40666 28.5714
50 3QKD HI0 0.0002636 0.45594 35.8491
51 4IEH 1E9 0.001482 0.40486 36.478
52 2W3L DRO 0.00005287 0.55535 40.9722
Pocket No.: 2; Query (leader) PDB : 5IF4; Ligand: 6AK; Similar sites found: 31
This union binding pocket(no: 2) in the query (biounit: 5if4.bio1) has 37 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3RET PYR 0.004602 0.44273 None
2 3RET SAL 0.004602 0.44273 None
3 4ZGM 32M 0.02069 0.43452 None
4 4I67 G G G RPC 0.01625 0.42316 None
5 1FWV SGA MAG FUC 0.02534 0.42179 None
6 1S9D AFB 0.03378 0.40661 1.88679
7 3SP6 IL2 0.01812 0.40367 2.51572
8 1JPA ANP 0.02099 0.40435 3.77358
9 1DKF BMS 0.01175 0.40358 3.77358
10 3P7N FMN 0.01746 0.40151 3.77358
11 4BNU 9KQ 0.004174 0.42324 4.40252
12 2YFB SIN 0.03219 0.40211 4.40252
13 2OKL BB2 0.01667 0.40846 5.03145
14 1OW4 2AN 0.02159 0.41305 5.42636
15 4WUJ FMN 0.01026 0.41517 5.44218
16 1J78 OLA 0.01441 0.45468 5.66038
17 4XPL ACO 0.009945 0.41909 5.66038
18 5CQG 55C 0.04138 0.41581 5.66038
19 4GCZ FMN 0.01358 0.40951 5.66038
20 5EE7 5MV 0.00866 0.44737 6.28931
21 3T50 FMN 0.01194 0.41211 7.03125
22 2WPX ACO 0.01665 0.40539 8.1761
23 2ZR9 DTP 0.03394 0.4065 9.43396
24 1SBR VIB 0.01988 0.42686 10.0629
25 1OYY AGS 0.02302 0.4153 11.3208
26 2PRG BRL 0.01177 0.41562 12.5786
27 3B1M KRC 0.0131 0.40429 12.5786
28 1RDT 570 0.008862 0.40345 12.5786
29 4YSX E23 0.03098 0.41633 14.7436
30 5A86 D7E 0.04912 0.40156 19.4969
31 2BJ4 OHT 0.01666 0.40243 24.5283
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