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BDBM50436047

E3L056080
Internal ID: BDB056080
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB056080/BDB056080.sdf
Basic Properties
Compound ID
E3L056080
Internal ID
BDB056080
Molecular formula
C25H17Cl2N3O2
Molecular weight
462.336000
Exact mass
461.069782
XLogP
6.7517
TPSA
70.9100
HBA / HBD
2 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
Ki unknown 916.00000000 nM
7 activity record(s) imported
InChIKey
QZJRNGXHRQJBJH-UHFFFAOYSA-N
SMILES
O=C(O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccccc2)ncn1Cc1ccc(Cl)cc1
Aliases
BDBM50436047 (preferred) 6-Chloro-3-(1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5-yl)-1H-indole-2-carboxylic acid (source_name) BDBM50436047 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O15151 MDM4;MDMX
Protein Mdm4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50436047 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50436047 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50436047 Open - 10.7270/Q2DV1Q2X; 10.1016/j.bmcl.2015.11.019; 10.1016/j.bmcl.2014.03.095; 10.1021/jm501092z; 10.1016/j.bmc.2012.06.020 PMID: 34286973; 26584879; 24751445; 25396320; 22789708
PubChem CID44825260 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccccc2)ncn1Cc1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056080/BDB056080.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056080/BDB056080.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056080/BDB056080.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056080/BDB056080.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056080/BDB056080.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50436047 Ki 916 nM Moderate DOI: 10.7270/Q2DV1Q2X
PMID: 34286973 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50436047 Ki 920 nM Moderate DOI: 10.1016/j.bmcl.2015.11.019
PMID: 26584879 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50436047 Ki 916 nM Moderate DOI: 10.1016/j.bmcl.2014.03.095
PMID: 24751445 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50436047 Ki 916 nM Moderate DOI: 10.1021/jm501092z
PMID: 25396320 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50436047 Ki 920 nM Moderate DOI: 10.1016/j.bmc.2012.06.020
PMID: 22789708 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50436047 Ki 36000 nM Low DOI: 10.1016/j.bmcl.2015.11.019
PMID: 26584879 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50436047 Ki 36000 nM Low DOI: 10.7270/Q2DV1Q2X
PMID: 34286973 		1