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BDBM50266894

E3L050406
Internal ID: BDB050406
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB050406/BDB050406.sdf
Basic Properties
Compound ID
E3L050406
Internal ID
BDB050406
Molecular formula
C27H19ClF3N3O2
Molecular weight
509.915000
Exact mass
509.111789
XLogP
6.9941
TPSA
59.9100
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
Ki unknown 6020.00000000 nM
1 activity record(s) imported
InChIKey
LYJZDVDOCQJVTL-UHFFFAOYSA-N
SMILES
CCOC(=O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)ncn1Cc1ccc(F)c(F)c1
Aliases
BDBM50266894 (preferred) ethyl 6-chloro-3-[3-[(3,4-difluorophenyl)methyl]-5-(4-fluorophenyl)imidazol-4-yl]-1H-indole-2-carboxylate (source_name) BDBM50266894 (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:BDBM50266894 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50266894 Open - 10.1021/acs.jmedchem.7b00104 PMID: 28482147
PubChem CID137634336 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)ncn1Cc1ccc(F)c(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050406/BDB050406.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050406/BDB050406.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050406/BDB050406.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050406/BDB050406.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050406/BDB050406.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50266894 Ki 6020 nM Low DOI: 10.1021/acs.jmedchem.7b00104
PMID: 28482147 		1