< Back to small molecule database

BDBM192246

E3L008092
Internal ID: BDB008092
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008092/BDB008092.sdf
Basic Properties
Compound ID
E3L008092
Internal ID
BDB008092
Molecular formula
C29H35ClN4O4
Molecular weight
539.076000
Exact mass
538.234683
XLogP
4.7362
TPSA
103.5300
HBA / HBD
4 / 3
Rotatable bonds
10
Heavy atoms / rings
38 / 4
Activity summary
Ki unknown 4000.00000000 nM
1 activity record(s) imported
InChIKey
AVSQQXFFLKCQAA-UHFFFAOYSA-N
SMILES
COCCNC(=O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NC1CCCCC1)N(Cc1ccccc1)C(C)=O
Aliases
BDBM192246 (preferred) 3-[1-[acetyl(benzyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloro-N-(2-methoxyethyl)-1H-indole-2-carboxamide (source_name) BDBM192246 (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:BDBM192246 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM192246 Open - 10.7270/Q2DR2T9N
PubChem CID56941236 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCNC(=O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NC1CCCCC1)N(Cc1ccccc1)C(C)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008092/BDB008092.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008092/BDB008092.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008092/BDB008092.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008092/BDB008092.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008092/BDB008092.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM192246 Ki 4000 nM Low DOI: 10.7270/Q2DR2T9N 1