Receptor
PDB id Resolution Class Description Source Keywords
4HW3 2.4 Å NON-ENZYME: OTHER DISCOVERY OF POTENT MCL-1 INHIBITORS USING FRAGMENT-BASED ME STRUCTURE-BASED DESIGN HOMO SAPIENS REGULATION OF APOPTOSIS MAINTENANCE OF VIABILITY APOPTOSISAPOPTOSIS-INHIBITOR COMPLEX
Ref.: DISCOVERY OF POTENT MYELOID CELL LEUKEMIA 1 (MCL-1) INHIBITORS USING FRAGMENT-BASED METHODS AND STRUCTU DESIGN. J.MED.CHEM. V. 56 15 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
19G A:400;
G:400;
L:400;
I:400;
E:400;
H:400;
B:400;
D:400;
K:400;
J:400;
F:400;
C:400;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
Ki = 0.32 uM
374.881 C20 H19 Cl O3 S Cc1cc...
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: 19G; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 19G 1 1
2 19H 0.482353 0.76
Similar Ligands (3D)
Ligand no: 1; Ligand: 19G; Similar ligands found: 2
No: Ligand Similarity coefficient
1 CJY 0.9393
2 4M6 0.8848
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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