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BDBM628663

E3L031458
Internal ID: BDB031458
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB031458/BDB031458.sdf
Basic Properties
Compound ID
E3L031458
Internal ID
BDB031458
Molecular formula
C28H26ClN3O3
Molecular weight
487.987000
Exact mass
487.166269
XLogP
5.1178
TPSA
86.4500
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 31.00000000 nM
1 activity record(s) imported
InChIKey
BFVAJJVCZAUQCA-MUUNZHRXSA-N
SMILES
CC(C)(O)c1ccc2c(c1)C(=O)N(Cc1ccc(C#N)cn1)[C@@]2(OCC1CC1)c1ccc(Cl)cc1
Aliases
BDBM628663 (preferred) 6-{[(1R)-1-(4-chlorophenyl)-1-(cyclopropylmethoxy)-5-(2-hydroxypropan-2-yl)-3-oxo-2,3-dihydro-1H-isoindol-2-yl]methyl}pyridine-3-carbonitrile (source_name) BDBM628663 (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:BDBM628663 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM628663 Open - 10.7270/Q2FJ2MZX
PubChem CID135282533 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(O)c1ccc2c(c1)C(=O)N(Cc1ccc(C#N)cn1)[C@@]2(OCC1CC1)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031458/BDB031458.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031458/BDB031458.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031458/BDB031458.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031458/BDB031458.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031458/BDB031458.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM628663 IC50 31 nM High DOI: 10.7270/Q2FJ2MZX 1