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BDBM50266895

E3L050407
Internal ID: BDB050407
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB050407/BDB050407.sdf
Basic Properties
Compound ID
E3L050407
Internal ID
BDB050407
Molecular formula
C32H21ClF3N3O3
Molecular weight
587.985000
Exact mass
587.122354
XLogP
8.0946
TPSA
80.1400
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
42 / 6
Activity summary
Ki unknown 60.00000000 nM
2 activity record(s) imported
InChIKey
ILPHHBNVUQDYOW-UHFFFAOYSA-N
SMILES
O=C(O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)ncn1Cc1ccc(OCc2cc(F)cc(F)c2)cc1
Aliases
BDBM50266895 (preferred) 6-chloro-3-[3-[[4-[(3,5-difluorophenyl)methoxy]phenyl]methyl]-5-(4-fluorophenyl)imidazol-4-yl]-1H-indole-2-carboxylic acid (source_name) BDBM50266895 (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:BDBM50266895 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50266895 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50266895 Open - 10.1021/acs.jmedchem.7b00104 PMID: 28482147
PubChem CID137642328 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)cc(F)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050407/BDB050407.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050407/BDB050407.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050407/BDB050407.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050407/BDB050407.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050407/BDB050407.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50266895 Ki 60 nM High DOI: 10.1021/acs.jmedchem.7b00104
PMID: 28482147 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50266895 Ki 4400 nM Low DOI: 10.1021/acs.jmedchem.7b00104
PMID: 28482147 		1