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BDBM111541

E3L004467
Internal ID: BDB004467
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB004467/BDB004467.sdf
Basic Properties
Compound ID
E3L004467
Internal ID
BDB004467
Molecular formula
C21H19ClN2O4
Molecular weight
398.846000
Exact mass
398.103335
XLogP
4.3063
TPSA
83.6800
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 2810.00000000 nM
1 activity record(s) imported
InChIKey
GKVKEEXMNXMBOF-UHFFFAOYSA-N
SMILES
O=C1C2=C(CCCC2)C(O)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
Aliases
BDBM111541 (preferred) 3-(4-Chlorophenyl)-3-hydroxy-2-(4-nitrobenzyl)-2,3,4,5,6,7-hexahydroisoindol-1-one (source_name) BDBM111541 (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:BDBM111541 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM111541 Open - 10.7270/Q27D2STZ
PubChem CID44595607 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1C2=C(CCCC2)C(O)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004467/BDB004467.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004467/BDB004467.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004467/BDB004467.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004467/BDB004467.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004467/BDB004467.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM111541 IC50 2810 nM Low DOI: 10.7270/Q27D2STZ 1