Receptor
PDB id Resolution Class Description Source Keywords
2W3L 2.1 Å NON-ENZYME: CELL_CYCLE CRYSTAL STRUCTURE OF CHIMAERIC BCL2-XL AND PHENYL TETRAHYDROISOQUINOLINE AMIDE COMPLEX HOMO SAPIENS APOPTOSIS
Ref.: TETRAHYDROISOQUINOLINE AMIDE SUBSTITUTED PHENYL PYR SELECTIVE BCL-2 INHIBITORS. BIOORG.MED.CHEM.LETT. V. 19 230 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DRO A:1166;
B:1164;
Valid;
Valid;
none;
none;
submit data
576.087 C34 H30 Cl N5 O2 Cc1c(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2W3L 2.1 Å NON-ENZYME: CELL_CYCLE CRYSTAL STRUCTURE OF CHIMAERIC BCL2-XL AND PHENYL TETRAHYDROISOQUINOLINE AMIDE COMPLEX HOMO SAPIENS APOPTOSIS
Ref.: TETRAHYDROISOQUINOLINE AMIDE SUBSTITUTED PHENYL PYR SELECTIVE BCL-2 INHIBITORS. BIOORG.MED.CHEM.LETT. V. 19 230 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 25 families.
1 2W3L - DRO C34 H30 Cl N5 O2 Cc1c(c(nn1....
70% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 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 Ki = 0.00000079 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 2W3L - DRO C34 H30 Cl N5 O2 Cc1c(c(nn1....
17 6QGK - J1Q C30 H39 N5 O2 CCCCN(CCCC....
18 6QGJ - J1T C48 H51 F3 N4 O9 S3 COc1cc2c(c....
19 6QGG - J1H C44 H48 Cl N6 O7 S2 C[N+](C)(C....
20 3ZLR Kd = 0.6 nM X0B C31 H29 N5 O3 S2 c1ccc2c(c1....
50% Homology Family (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 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 Ki = 0.00000079 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 2W3L - DRO C34 H30 Cl N5 O2 Cc1c(c(nn1....
21 6QGH - 1XJ C47 H55 Cl F3 N5 O6 S3 CC1(CCC(=C....
22 6QGK - J1Q C30 H39 N5 O2 CCCCN(CCCC....
23 6QGJ - J1T C48 H51 F3 N4 O9 S3 COc1cc2c(c....
24 6QGG - J1H C44 H48 Cl N6 O7 S2 C[N+](C)(C....
25 4C52 ic50 = 22 uM X0D C26 H28 F2 N2 O4 S CCCN(C(=O)....
26 4TUH - 38H C35 H28 N8 O4 S2 c1ccc2c(c1....
27 4C5D ic50 = 13 uM X0R C29 H25 Br F2 N2 O4 S CCCN(C(=O)....
28 3ZLR Kd = 0.6 nM X0B C31 H29 N5 O3 S2 c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DRO; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 DRO 1 1
2 J1Q 0.530973 0.823529
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2W3L; Ligand: DRO; 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: 2w3l.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2W3L; Ligand: DRO; 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: 2w3l.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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