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BDBM192161

E3L008022
Internal ID: BDB008022
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008022/BDB008022.sdf
Basic Properties
Compound ID
E3L008022
Internal ID
BDB008022
Molecular formula
C32H38ClN3O6
Molecular weight
596.124000
Exact mass
595.244914
XLogP
6.4032
TPSA
106.9400
HBA / HBD
6 / 1
Rotatable bonds
9
Heavy atoms / rings
42 / 4
Activity summary
Ki unknown 0.30000000 nM
1 activity record(s) imported
InChIKey
UGLMPLVVAHWBIK-UHFFFAOYSA-N
SMILES
CCOC(=O)c1c(C(C(=O)NC2CCCCC2)N(C=O)Cc2ccccc2)c2ccc(Cl)cc2n1C(=O)OC(C)(C)C
Aliases
BDBM192161 (preferred) 1-O-tert-butyl 2-O-ethyl 3-[1-[benzyl(formyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate (source_name) BDBM192161 (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:BDBM192161 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM192161 Open - 10.7270/Q2DR2T9N
PubChem CID87111300 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1c(C(C(=O)NC2CCCCC2)N(C=O)Cc2ccccc2)c2ccc(Cl)cc2n1C(=O)OC(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008022/BDB008022.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008022/BDB008022.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008022/BDB008022.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008022/BDB008022.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008022/BDB008022.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM192161 Ki 0.3 nM Very high DOI: 10.7270/Q2DR2T9N 1