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BDBM192148

E3L008011
Internal ID: BDB008011
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008011/BDB008011.sdf
Basic Properties
Compound ID
E3L008011
Internal ID
BDB008011
Molecular formula
C28H35N3O4
Molecular weight
477.605000
Exact mass
477.262757
XLogP
5.2865
TPSA
80.6400
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
35 / 3
Activity summary
Ki unknown 1.80000000 nM
1 activity record(s) imported
InChIKey
ZVKSBMVCSLHXLH-UHFFFAOYSA-N
SMILES
CC(=O)N(CC(C)C)C(C(=O)NCc1ccccc1)c1cn(C(=O)OC(C)(C)C)c2ccccc12
Aliases
BDBM192148 (preferred) Tert-butyl 3-[1-[acetyl(2-methylpropyl)amino]-2-(benzylamino)-2-oxoethyl]indole-1-carboxylate (source_name) BDBM192148 (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:BDBM192148 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM192148 Open - 10.7270/Q2DR2T9N
PubChem CID66692829 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N(CC(C)C)C(C(=O)NCc1ccccc1)c1cn(C(=O)OC(C)(C)C)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008011/BDB008011.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008011/BDB008011.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008011/BDB008011.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008011/BDB008011.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008011/BDB008011.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM192148 Ki 1.8 nM Very high DOI: 10.7270/Q2DR2T9N 1