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BDBM50266899

E3L050411
Internal ID: BDB050411
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB050411/BDB050411.sdf
Basic Properties
Compound ID
E3L050411
Internal ID
BDB050411
Molecular formula
C35H28Cl2FN5O2
Molecular weight
640.546000
Exact mass
639.160409
XLogP
8.2815
TPSA
75.1800
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
45 / 7
Activity summary
Ki unknown 28000.00000000 nM
1 activity record(s) imported
InChIKey
YRCIECJQRSXORI-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(N2CCOCC2)cc1)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)ncn1Cc1ccc(Cl)cc1
Aliases
BDBM50266899 (preferred) 6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]-N-(4-morpholin-4-ylphenyl)-1H-indole-2-carboxamide (source_name) BDBM50266899 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50266899 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50266899 Open - 10.1021/acs.jmedchem.7b00104 PMID: 28482147
PubChem CID137660352 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc(N2CCOCC2)cc1)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)ncn1Cc1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050411/BDB050411.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050411/BDB050411.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050411/BDB050411.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050411/BDB050411.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050411/BDB050411.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50266899 Ki 28000 nM Low DOI: 10.1021/acs.jmedchem.7b00104
PMID: 28482147 		1