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BDBM192153

E3L008014
Internal ID: BDB008014
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008014/BDB008014.sdf
Basic Properties
Compound ID
E3L008014
Internal ID
BDB008014
Molecular formula
C34H36ClN3O6
Molecular weight
618.130000
Exact mass
617.229264
XLogP
6.6608
TPSA
106.9400
HBA / HBD
6 / 1
Rotatable bonds
9
Heavy atoms / rings
44 / 4
Activity summary
Ki unknown 1.70000000 nM
1 activity record(s) imported
InChIKey
IIQUCYBLJQURFF-UHFFFAOYSA-N
SMILES
CCOC(=O)c1c(C(C(=O)NCc2ccccc2)N(Cc2ccccc2)C(C)=O)c2ccc(Cl)cc2n1C(=O)OC(C)(C)C
Aliases
BDBM192153 (preferred) 1-O-tert-butyl 2-O-ethyl 3-[1-[acetyl(benzyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate (source_name) BDBM192153 (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:BDBM192153 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM192153 Open - 10.7270/Q2DR2T9N
PubChem CID66693983 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1c(C(C(=O)NCc2ccccc2)N(Cc2ccccc2)C(C)=O)c2ccc(Cl)cc2n1C(=O)OC(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008014/BDB008014.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008014/BDB008014.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008014/BDB008014.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008014/BDB008014.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008014/BDB008014.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM192153 Ki 1.7 nM Very high DOI: 10.7270/Q2DR2T9N 1