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BDBM628654

E3L031451
Internal ID: BDB031451
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB031451/BDB031451.sdf
Basic Properties
Compound ID
E3L031451
Internal ID
BDB031451
Molecular formula
C28H28Cl2N2O4
Molecular weight
527.448000
Exact mass
526.142613
XLogP
5.5260
TPSA
71.8900
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 15.00000000 nM
1 activity record(s) imported
InChIKey
RPIRIRKCKKYWFK-MUUNZHRXSA-N
SMILES
CC1(CO[C@]2(c3ccc(Cl)cc3)c3ccc(C(C)(C)O)cc3C(=O)N2Cc2ccc(Cl)cn2)COC1
Aliases
BDBM628654 (preferred) (3R)-3-(4-Chlorophenyl)-2-[(5-chloropyridin-2-yl)methyl]-6-(2-hydroxypropan-2-yl)-3-[(3-methyloxetan-3-yl)methoxy]-2,3-dihydro-1H-isoindol-1-one (source_name) BDBM628654 (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:BDBM628654 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM628654 Open - 10.7270/Q2FJ2MZX
PubChem CID135282077 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(CO[C@]2(c3ccc(Cl)cc3)c3ccc(C(C)(C)O)cc3C(=O)N2Cc2ccc(Cl)cn2)COC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031451/BDB031451.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031451/BDB031451.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031451/BDB031451.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031451/BDB031451.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031451/BDB031451.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM628654 IC50 15 nM High DOI: 10.7270/Q2FJ2MZX 1