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BDBM50266897

E3L050409
Internal ID: BDB050409
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB050409/BDB050409.sdf
Basic Properties
Compound ID
E3L050409
Internal ID
BDB050409
Molecular formula
C32H21Cl2F3N4O
Molecular weight
605.447000
Exact mass
604.104451
XLogP
8.4008
TPSA
62.7100
HBA / HBD
2 / 2
Rotatable bonds
7
Heavy atoms / rings
42 / 6
Activity summary
Ki unknown 2310.00000000 nM
1 activity record(s) imported
InChIKey
LHRBZVKCDQBOLL-UHFFFAOYSA-N
SMILES
O=C(NCc1ccc(F)c(F)c1)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)ncn1Cc1ccc(Cl)cc1
Aliases
BDBM50266897 (preferred) 6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]-N-[(3,4-difluorophenyl)methyl]-1H-indole-2-carboxamide (source_name) BDBM50266897 (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:BDBM50266897 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50266897 Open - 10.1021/acs.jmedchem.7b00104 PMID: 28482147
PubChem CID137634453 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCc1ccc(F)c(F)c1)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/BDB050409/BDB050409.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050409/BDB050409.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050409/BDB050409.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050409/BDB050409.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050409/BDB050409.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50266897 Ki 2310 nM Low DOI: 10.1021/acs.jmedchem.7b00104
PMID: 28482147 		1