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BDBM192160

E3L008021
Internal ID: BDB008021
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008021/BDB008021.sdf
Basic Properties
Compound ID
E3L008021
Internal ID
BDB008021
Molecular formula
C30H36ClN3O4
Molecular weight
538.088000
Exact mass
537.239434
XLogP
6.3169
TPSA
91.5000
HBA / HBD
4 / 2
Rotatable bonds
10
Heavy atoms / rings
38 / 4
Activity summary
Ki unknown 25000.00000000 nM
1 activity record(s) imported
InChIKey
CMMQMDZLHUTRRR-UHFFFAOYSA-N
SMILES
CCCC(=O)N(Cc1ccccc1)C(C(=O)NC1CCCCC1)c1c(C(=O)OCC)[nH]c2cc(Cl)ccc12
Aliases
BDBM192160 (preferred) ethyl 3-[1-[benzyl(butanoyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate (source_name) BDBM192160 (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:BDBM192160 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM192160 Open - 10.7270/Q2DR2T9N
PubChem CID56942852 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC(=O)N(Cc1ccccc1)C(C(=O)NC1CCCCC1)c1c(C(=O)OCC)[nH]c2cc(Cl)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008021/BDB008021.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008021/BDB008021.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008021/BDB008021.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008021/BDB008021.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008021/BDB008021.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM192160 Ki 25000 nM Low DOI: 10.7270/Q2DR2T9N 1