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BDBM50266896

E3L050408
Internal ID: BDB050408
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB050408/BDB050408.sdf
Basic Properties
Compound ID
E3L050408
Internal ID
BDB050408
Molecular formula
C32H20ClF4N3O3
Molecular weight
605.975000
Exact mass
605.112932
XLogP
8.2337
TPSA
80.1400
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
43 / 6
Activity summary
Ki unknown 433.00000000 nM
2 activity record(s) imported
InChIKey
GCXIQFYOGSTRFW-UHFFFAOYSA-N
SMILES
O=C(O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)ncn1Cc1ccc(OCc2cc(F)c(F)c(F)c2)cc1
Aliases
BDBM50266896 (preferred) 6-chloro-3-[5-(4-fluorophenyl)-3-[[4-[(3,4,5-trifluorophenyl)methoxy]phenyl]methyl]imidazol-4-yl]-1H-indole-2-carboxylic acid (source_name) BDBM50266896 (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:BDBM50266896 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50266896 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50266896 Open - 10.1021/acs.jmedchem.7b00104 PMID: 28482147
PubChem CID137655254 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(-c2ccc(F)cc2)ncn1Cc1ccc(OCc2cc(F)c(F)c(F)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050408/BDB050408.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050408/BDB050408.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050408/BDB050408.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050408/BDB050408.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050408/BDB050408.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50266896 Ki 433 nM Moderate DOI: 10.1021/acs.jmedchem.7b00104
PMID: 28482147 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50266896 Ki 4710 nM Low DOI: 10.1021/acs.jmedchem.7b00104
PMID: 28482147 		1