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BDBM192159

E3L008020
Internal ID: BDB008020
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008020/BDB008020.sdf
Basic Properties
Compound ID
E3L008020
Internal ID
BDB008020
Molecular formula
C35H44ClN3O6
Molecular weight
638.205000
Exact mass
637.291864
XLogP
7.5735
TPSA
106.9400
HBA / HBD
6 / 1
Rotatable bonds
10
Heavy atoms / rings
45 / 4
Activity summary
Ki unknown 2.50000000 nM
1 activity record(s) imported
InChIKey
WAAULTIISNKQIU-UHFFFAOYSA-N
SMILES
CCCC(=O)N(Cc1ccccc1)C(C(=O)NC1CCCCC1)c1c(C(=O)OCC)n(C(=O)OC(C)(C)C)c2cc(Cl)ccc12
Aliases
BDBM192159 (preferred) 1-O-tert-butyl 2-O-ethyl 3-[1-[benzyl(butanoyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate (source_name) BDBM192159 (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:BDBM192159 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM192159 Open - 10.7270/Q2DR2T9N
PubChem CID66693479 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)n(C(=O)OC(C)(C)C)c2cc(Cl)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008020/BDB008020.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008020/BDB008020.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008020/BDB008020.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008020/BDB008020.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008020/BDB008020.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM192159 Ki 2.5 nM Very high DOI: 10.7270/Q2DR2T9N 1