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BDBM628601

E3L031403
Internal ID: BDB031403
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB031403/BDB031403.sdf
Basic Properties
Compound ID
E3L031403
Internal ID
BDB031403
Molecular formula
C24H22Cl2N2O3
Molecular weight
457.357000
Exact mass
456.100748
XLogP
5.1193
TPSA
62.6600
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 53.00000000 nM
1 activity record(s) imported
InChIKey
VPQDHGOWYYJJGJ-XMMPIXPASA-N
SMILES
CO[C@]1(c2ccc(Cl)cc2)c2ccc(C(C)(C)O)cc2C(=O)N1Cc1ccc(Cl)cn1
Aliases
BDBM628601 (preferred) (3R)-3-(4-Chlorophenyl)-2-[(5-chloropyridin-2-yl)methyl]-6-(2-hydroxypropan-2-yl)-3-methoxy-2,3-dihydro-1H-isoindol-1-one (source_name) BDBM628601 (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:BDBM628601 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM628601 Open - 10.7270/Q2FJ2MZX
PubChem CID135282610 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@]1(c2ccc(Cl)cc2)c2ccc(C(C)(C)O)cc2C(=O)N1Cc1ccc(Cl)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031403/BDB031403.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031403/BDB031403.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031403/BDB031403.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031403/BDB031403.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031403/BDB031403.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM628601 IC50 53 nM High DOI: 10.7270/Q2FJ2MZX 1