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BDBM192235

E3L008081
Internal ID: BDB008081
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008081/BDB008081.sdf
Basic Properties
Compound ID
E3L008081
Internal ID
BDB008081
Molecular formula
C28H35ClN4O5
Molecular weight
543.064000
Exact mass
542.229598
XLogP
3.4683
TPSA
132.5500
HBA / HBD
6 / 5
Rotatable bonds
13
Heavy atoms / rings
38 / 3
Activity summary
Ki unknown 9000.00000000 nM
1 activity record(s) imported
InChIKey
YSLXSHNOVDKRBA-LETIRJCYSA-N
SMILES
CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(N[C@H](CC(C)C)C(=O)NCCO)C(=O)NCc1ccccc1
Aliases
BDBM192235 (preferred) ethyl 3-[2-(benzylamino)-1-[[(2R)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate (source_name) BDBM192235 (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:BDBM192235 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM192235 Open - 10.7270/Q2DR2T9N
PubChem CID56941382 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(N[C@H](CC(C)C)C(=O)NCCO)C(=O)NCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008081/BDB008081.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008081/BDB008081.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008081/BDB008081.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008081/BDB008081.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008081/BDB008081.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM192235 Ki 9000 nM Low DOI: 10.7270/Q2DR2T9N 1