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BDBM192157

E3L008018
Internal ID: BDB008018
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008018/BDB008018.sdf
Basic Properties
Compound ID
E3L008018
Internal ID
BDB008018
Molecular formula
C28H31Cl2N3O4
Molecular weight
544.479000
Exact mass
543.169162
XLogP
6.1901
TPSA
91.5000
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
37 / 4
Activity summary
Ki unknown 22000.00000000 nM
1 activity record(s) imported
InChIKey
ZIJNUJYDWJOGLS-UHFFFAOYSA-N
SMILES
CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(C)=O
Aliases
BDBM192157 (preferred) ethyl 3-[1-[acetyl-[(4-chlorophenyl)methyl]amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate (source_name) BDBM192157 (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:BDBM192157 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM192157 Open - 10.7270/Q2DR2T9N
PubChem CID56942531 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(C)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008018/BDB008018.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008018/BDB008018.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008018/BDB008018.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008018/BDB008018.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008018/BDB008018.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM192157 Ki 22000 nM Low DOI: 10.7270/Q2DR2T9N 1