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BDBM135416

E3L005899
Internal ID: BDB005899
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005899/BDB005899.sdf
Basic Properties
Compound ID
E3L005899
Internal ID
BDB005899
Molecular formula
C32H36ClN5O3
Molecular weight
574.125000
Exact mass
573.250668
XLogP
6.7276
TPSA
82.3700
HBA / HBD
7 / 0
Rotatable bonds
7
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 53.00000000 nM
1 activity record(s) imported
InChIKey
FNAMBLUKCRUASU-HVKFLMNHSA-N
SMILES
CCOC(=O)c1cc2nc(N3CCOC[C@H]3c3ccccc3)n(CC3CCC(C)CC3)c2c(-c2cncc(Cl)c2)n1
Aliases
BDBM135416 (preferred) ethyl 4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]imidazo[4,5-c]pyridine-6-carboxylate (source_name) BDBM135416 (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:BDBM135416 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM135416 Open - 10.7270/Q29C6W3K
PubChem CID90235849 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1cc2nc(N3CCOC[C@H]3c3ccccc3)n(CC3CCC(C)CC3)c2c(-c2cncc(Cl)c2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005899/BDB005899.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005899/BDB005899.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005899/BDB005899.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005899/BDB005899.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005899/BDB005899.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135416 IC50 53 nM High DOI: 10.7270/Q29C6W3K 1