Receptor
PDB id Resolution Class Description Source Keywords
4QVX 2.1 Å NON-ENZYME: OTHER DISCOVERY OF A POTENT AND SELECTIVE BCL-XL INHIBITOR THAT DE THROMBOCYTOPENIA AND INHIBITS TUMOR GROWTH IN VIVO HOMO SAPIENS 8 ALPHA HELICES ANTI-APOPTOTIC PRO-APOPTOTIC APOPTOSIS-INCOMPLEX
Ref.: DISCOVERY OF A POTENT AND SELECTIVE BCL-XL INHIBITO VIVO ACTIVITY. ACS MED.CHEM.LETT. V. 5 1088 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3CQ A:301;
B:301;
Valid;
Valid;
none;
none;
Ki < 0.01 nM
669.788 C35 H32 F N5 O4 S2 CN(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4QVX 2.1 Å NON-ENZYME: OTHER DISCOVERY OF A POTENT AND SELECTIVE BCL-XL INHIBITOR THAT DE THROMBOCYTOPENIA AND INHIBITS TUMOR GROWTH IN VIVO HOMO SAPIENS 8 ALPHA HELICES ANTI-APOPTOTIC PRO-APOPTOTIC APOPTOSIS-INCOMPLEX
Ref.: DISCOVERY OF A POTENT AND SELECTIVE BCL-XL INHIBITO VIVO ACTIVITY. ACS MED.CHEM.LETT. V. 5 1088 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 4QVX Ki < 0.01 nM 3CQ C35 H32 F N5 O4 S2 CN(C)CC#Cc....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 3WIZ ic50 = 0.0044 uM LC6 C47 H46 N6 O8 S2 Cc1cc(ccc1....
2 2YXJ ic50 = 9 nM N3C C42 H45 Cl N6 O5 S2 CN(C)CC[C@....
3 3SPF Ki = 138 uM B50 C29 H37 Cl N4 O3 CN1CCN(CC1....
4 4QVX Ki < 0.01 nM 3CQ C35 H32 F N5 O4 S2 CN(C)CC#Cc....
5 4C52 ic50 = 22 uM X0D C26 H28 F2 N2 O4 S CCCN(C(=O)....
50% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 3WIZ ic50 = 0.0044 uM LC6 C47 H46 N6 O8 S2 Cc1cc(ccc1....
2 2YXJ ic50 = 9 nM N3C C42 H45 Cl N6 O5 S2 CN(C)CC[C@....
3 4EHR ic50 = 0.013 uM 0Q5 C36 H44 N4 O5 S Si CCCCc1c(c(....
4 3ZLN Kd = 3.4 nM H0Y C23 H18 N4 O2 S c1ccc2c(c1....
5 3SPF Ki = 138 uM B50 C29 H37 Cl N4 O3 CN1CCN(CC1....
6 3ZK6 Kd = 0.46 uM H1I C31 H30 N4 O4 S2 C/C(=NNc1n....
7 3QKD ic50 = 3 nM HI0 C43 H45 Cl N8 O4 S2 CN(C)CC[C@....
8 4QVX Ki < 0.01 nM 3CQ C35 H32 F N5 O4 S2 CN(C)CC#Cc....
9 2W3L - DRO C34 H30 Cl N5 O2 Cc1c(c(nn1....
10 4C52 ic50 = 22 uM X0D C26 H28 F2 N2 O4 S CCCN(C(=O)....
11 4TUH - 38H C35 H28 N8 O4 S2 c1ccc2c(c1....
12 4C5D ic50 = 13 uM X0R C29 H25 Br F2 N2 O4 S CCCN(C(=O)....
13 3ZLR Kd = 0.6 nM X0B C31 H29 N5 O3 S2 c1ccc2c(c1....
14 4IEH Kd = 14 nM 1E9 C42 H44 Cl N7 O6 S3 CN(C)CC[C@....
15 4MAN - 1Y1 C48 H52 Cl N7 O8 S CN(C)CCOc1....
16 4AQ3 ic50 = 37 nM 398 C40 H41 Cl I N5 O5 S CCCCN(CCCC....
17 4LVT - 1XJ C47 H55 Cl F3 N5 O6 S3 CC1(CCC(=C....
18 4LXD - 1XV C34 H38 Cl N5 O7 S c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3CQ; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 3CQ 1 1
2 38H 0.581699 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4QVX; Ligand: 3CQ; Similar sites found: 26
This union binding pocket(no: 1) in the query (biounit: 4qvx.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1SQL GUN 0.02587 0.40202 None
2 4BKS X6C 0.02766 0.40271 1.85185
3 3WYJ H78 0.02505 0.4101 2.39521
4 3KDU NKS 0.01021 0.41849 2.99401
5 5KOR GDP 0.004151 0.40225 2.99401
6 3ZJX BOG 0.003786 0.44696 3.11419
7 1M2Z BOG 0.001386 0.48453 3.59281
8 4RW3 SHV 0.01429 0.44355 3.59281
9 1W2D ADP 0.01164 0.41221 3.59281
10 5K52 OCD 0.004485 0.40545 4.19162
11 2QE4 JJ3 0.01546 0.41254 4.79042
12 5AZC PGT 0.01181 0.43319 5.38922
13 1TV5 N8E 0.01235 0.42647 5.38922
14 3X01 AMP 0.01135 0.42449 5.38922
15 1OLM VTQ 0.00852 0.40159 5.38922
16 4LY9 S6P 0.00285 0.44394 5.98802
17 4LY9 1YY 0.003113 0.44394 5.98802
18 5OCA 9QZ 0.02397 0.41407 7.18563
19 4URN NOV 0.03014 0.4026 8.98204
20 4UCC ZKW 0.03815 0.41833 10.3004
21 2D5Z L35 0.04913 0.40185 11.6438
22 5K53 STE 0.00242 0.42018 11.976
23 4RC8 STE 0.003955 0.4095 13.7725
24 3SCM LGN 0.01267 0.41881 14.1414
25 3QUZ QUV 0.02695 0.40128 14.1414
26 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 0.04917 0.40723 14.3713
Pocket No.: 2; Query (leader) PDB : 4QVX; Ligand: 3CQ; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4qvx.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4QVX; Ligand: 3CQ; Similar sites found: 8
This union binding pocket(no: 3) in the query (biounit: 4qvx.bio2) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3G9E RO7 0.01326 0.4037 2.99401
2 3QCJ NX4 0.007713 0.4036 2.99401
3 4V24 GYR 0.01372 0.40071 4.19162
4 2WPX ACO 0.004864 0.40047 5.98802
5 4B1X LAB 0.0193 0.40376 6.58683
6 5U98 1KX 0.02613 0.40873 7.78443
7 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.014 0.40483 8.98204
8 1LEK GLU GLN TYR LYS PHE TYR SER VAL 0.04128 0.40273 14.1414
Pocket No.: 4; Query (leader) PDB : 4QVX; Ligand: 3CQ; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4qvx.bio3) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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