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BDBM192155

E3L008016
Internal ID: BDB008016
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008016/BDB008016.sdf
Basic Properties
Compound ID
E3L008016
Internal ID
BDB008016
Molecular formula
C33H40ClN3O6
Molecular weight
610.151000
Exact mass
609.260564
XLogP
6.7933
TPSA
106.9400
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
43 / 4
Activity summary
Ki unknown 0.25000000 nM
1 activity record(s) imported
InChIKey
MDFGJFBZQIIXAT-UHFFFAOYSA-N
SMILES
CCOC(=O)c1c(C(C(=O)NC2CCCCC2)N(Cc2ccccc2)C(C)=O)c2ccc(Cl)cc2n1C(=O)OC(C)(C)C
Aliases
BDBM192155 (preferred) 1-O-tert-butyl 2-O-ethyl 3-[1-[acetyl(benzyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate (source_name) BDBM192155 (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:BDBM192155 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM192155 Open - 10.7270/Q2DR2T9N
PubChem CID66693687 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(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/BDB008016/BDB008016.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008016/BDB008016.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008016/BDB008016.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008016/BDB008016.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008016/BDB008016.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM192155 Ki 0.25 nM Very high DOI: 10.7270/Q2DR2T9N 1