Receptor
PDB id Resolution Class Description Source Keywords
6O0O 2 Å NON-ENZYME: CELL_CYCLE CRYSTAL STRUCTURE OF BCL-2 G101V MUTATION WITH S55746 HOMO SAPIENS BCL-2 S55746 COMPLEX PROTEIN-PROTEIN INTERFACE INHIBITORRESISTANCE MUTATION APOPTOSIS
Ref.: STRUCTURES OF BCL-2 IN COMPLEX WITH VENETOCLAX REVE MOLECULAR BASIS OF RESISTANCE MUTATIONS. NAT COMMUN V. 10 2385 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
F3Q A:201;
C:201;
 Valid;
Valid;
 none;
none;
 Ki = 5.3 nM
710.817 C43 H42 N4 O6 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6O0K 1.62 Å NON-ENZYME: CELL_CYCLE CRYSTAL STRUCTURE OF BCL-2 WITH VENETOCLAX HOMO SAPIENS BCL-2 VENETOCLAX COMPLEX PROTEIN-PROTEIN INTERFACE INHIBIAPPROVED DRUG COMPLEX APOPTOSIS
Ref.: STRUCTURES OF BCL-2 IN COMPLEX WITH VENETOCLAX REVE MOLECULAR BASIS OF RESISTANCE MUTATIONS. NAT COMMUN V. 10 2385 2019
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 6O0O Ki = 5.3 nM F3Q C43 H42 N4 O6 c1ccc(cc1)....
2 6O0P Ki = 0.11 nM LBM C45 H50 Cl N7 O7 S CC1(CCC(=C....
3 6O0L Ki = 3.2 nM LBM C45 H50 Cl N7 O7 S CC1(CCC(=C....
4 6O0K Ki = 0.018 nM LBM C45 H50 Cl N7 O7 S CC1(CCC(=C....
5 6O0M Ki = 0.46 nM LBM C45 H50 Cl N7 O7 S CC1(CCC(=C....
6 4IEH Kd = 14 nM 1E9 C42 H44 Cl N7 O6 S3 CN(C)CC[C@....
7 4MAN - 1Y1 C48 H52 Cl N7 O8 S CN(C)CCOc1....
8 4AQ3 ic50 = 37 nM 398 C40 H41 Cl I N5 O5 S CCCCN(CCCC....
9 4LVT - 1XJ C47 H55 Cl F3 N5 O6 S3 CC1(CCC(=C....
10 4LXD - 1XV C34 H38 Cl N5 O7 S c1cc(ccc1C....
11 6GL8 Kd = 0.000000064 M F3Q C43 H42 N4 O6 c1ccc(cc1)....
70% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 6O0O Ki = 5.3 nM F3Q C43 H42 N4 O6 c1ccc(cc1)....
2 6O0P Ki = 0.11 nM LBM C45 H50 Cl N7 O7 S CC1(CCC(=C....
3 6O0L Ki = 3.2 nM LBM C45 H50 Cl N7 O7 S CC1(CCC(=C....
4 6O0K Ki = 0.018 nM LBM C45 H50 Cl N7 O7 S CC1(CCC(=C....
5 6O0M Ki = 0.46 nM LBM C45 H50 Cl N7 O7 S CC1(CCC(=C....
6 4IEH Kd = 14 nM 1E9 C42 H44 Cl N7 O6 S3 CN(C)CC[C@....
7 4MAN - 1Y1 C48 H52 Cl N7 O8 S CN(C)CCOc1....
8 4AQ3 ic50 = 37 nM 398 C40 H41 Cl I N5 O5 S CCCCN(CCCC....
9 4LVT - 1XJ C47 H55 Cl F3 N5 O6 S3 CC1(CCC(=C....
10 4LXD - 1XV C34 H38 Cl N5 O7 S c1cc(ccc1C....
11 6GL8 Kd = 0.000000064 M F3Q C43 H42 N4 O6 c1ccc(cc1)....
12 3SPF Ki = 138 uM B50 C29 H37 Cl N4 O3 CN1CCN(CC1....
13 3ZK6 Kd = 0.46 uM H1I C31 H30 N4 O4 S2 C/C(=NNc1n....
14 3QKD ic50 = 3 nM HI0 C43 H45 Cl N8 O4 S2 CN(C)CC[C@....
15 4QVX Ki < 0.01 nM 3CQ C35 H32 F N5 O4 S2 CN(C)CC#Cc....
16 6VWC Ki = 5 nM RQ7 C32 H25 N7 O3 S c1ccc2c(c1....
17 2W3L - DRO C34 H30 Cl N5 O2 Cc1c(c(nn1....
18 6QGK - J1Q C30 H39 N5 O2 CCCCN(CCCC....
19 6QGJ - J1T C48 H51 F3 N4 O9 S3 COc1cc2c(c....
20 6QGG - J1H C44 H48 Cl N6 O7 S2 C[N+](C)(C....
21 3ZLR Kd = 0.55 nM X0B C31 H29 N5 O3 S2 c1ccc2c(c1....
50% Homology Family (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 6O0O Ki = 5.3 nM F3Q C43 H42 N4 O6 c1ccc(cc1)....
2 6O0P Ki = 0.11 nM LBM C45 H50 Cl N7 O7 S CC1(CCC(=C....
3 6O0L Ki = 3.2 nM LBM C45 H50 Cl N7 O7 S CC1(CCC(=C....
4 6O0K Ki = 0.018 nM LBM C45 H50 Cl N7 O7 S CC1(CCC(=C....
5 6O0M Ki = 0.46 nM LBM C45 H50 Cl N7 O7 S CC1(CCC(=C....
6 4IEH Kd = 14 nM 1E9 C42 H44 Cl N7 O6 S3 CN(C)CC[C@....
7 4MAN - 1Y1 C48 H52 Cl N7 O8 S CN(C)CCOc1....
8 4AQ3 ic50 = 37 nM 398 C40 H41 Cl I N5 O5 S CCCCN(CCCC....
9 4LVT - 1XJ C47 H55 Cl F3 N5 O6 S3 CC1(CCC(=C....
10 4LXD - 1XV C34 H38 Cl N5 O7 S c1cc(ccc1C....
11 6GL8 Kd = 0.000000064 M F3Q C43 H42 N4 O6 c1ccc(cc1)....
12 3WIZ ic50 = 0.0044 uM LC6 C47 H46 N6 O8 S2 Cc1cc(ccc1....
13 2YXJ ic50 = 9 nM N3C C42 H45 Cl N6 O5 S2 CN(C)CC[C@....
14 4EHR ic50 = 0.013 uM 0Q5 C36 H44 N4 O5 S Si CCCCc1c(c(....
15 3ZLN Kd = 3.4 nM H0Y C23 H18 N4 O2 S c1ccc2c(c1....
16 3SPF Ki = 138 uM B50 C29 H37 Cl N4 O3 CN1CCN(CC1....
17 3ZK6 Kd = 0.46 uM H1I C31 H30 N4 O4 S2 C/C(=NNc1n....
18 3QKD ic50 = 3 nM HI0 C43 H45 Cl N8 O4 S2 CN(C)CC[C@....
19 4QVX Ki < 0.01 nM 3CQ C35 H32 F N5 O4 S2 CN(C)CC#Cc....
20 6VWC Ki = 5 nM RQ7 C32 H25 N7 O3 S c1ccc2c(c1....
21 2W3L - DRO C34 H30 Cl N5 O2 Cc1c(c(nn1....
22 6QGH - 1XJ C47 H55 Cl F3 N5 O6 S3 CC1(CCC(=C....
23 6QGK - J1Q C30 H39 N5 O2 CCCCN(CCCC....
24 6QGJ - J1T C48 H51 F3 N4 O9 S3 COc1cc2c(c....
25 6QGG - J1H C44 H48 Cl N6 O7 S2 C[N+](C)(C....
26 4C52 Kd = 2.1 uM X0D C26 H28 F2 N2 O4 S CCCN(C(=O)....
27 4TUH - 38H C35 H28 N8 O4 S2 c1ccc2c(c1....
28 4C5D Kd = 4 uM X0R C29 H25 Br F2 N2 O4 S CCCN(C(=O)....
29 3ZLR Kd = 0.55 nM X0B C31 H29 N5 O3 S2 c1ccc2c(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: F3Q; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 F3Q 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: F3Q; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6O0K; Ligand: LBM; 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: 6o0k.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
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