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BDBM628609

E3L031411
Internal ID: BDB031411
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB031411/BDB031411.sdf
Basic Properties
Compound ID
E3L031411
Internal ID
BDB031411
Molecular formula
C30H33ClN2O4
Molecular weight
521.057000
Exact mass
520.212885
XLogP
5.1710
TPSA
82.8900
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 120.00000000 nM
1 activity record(s) imported
InChIKey
GXZPPIBHFZDNJB-SSEXGKCCSA-N
SMILES
CCc1ccc([C@@]2(OCC3(CO)CC3)c3ccc(C(C)(C)O)cc3C(=O)N2Cc2ccc(Cl)cn2)cc1
Aliases
BDBM628609 (preferred) (3R)-2-[(5-chloropyridin-2-yl)methyl]-3-(4-ethylphenyl)-3-{[1-(hydroxymethyl)cyclopropyl]methoxy}-6-(2-hydroxypropan-2-yl)-2,3-dihydro-1H-isoindol-1-one (source_name) BDBM628609 (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:BDBM628609 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM628609 Open - 10.7270/Q2FJ2MZX
PubChem CID135282895 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc([C@@]2(OCC3(CO)CC3)c3ccc(C(C)(C)O)cc3C(=O)N2Cc2ccc(Cl)cn2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031411/BDB031411.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031411/BDB031411.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031411/BDB031411.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031411/BDB031411.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031411/BDB031411.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM628609 IC50 120 nM Moderate DOI: 10.7270/Q2FJ2MZX 1