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BDBM628632

E3L031433
Internal ID: BDB031433
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB031433/BDB031433.sdf
Basic Properties
Compound ID
E3L031433
Internal ID
BDB031433
Molecular formula
C28H28Cl2N2O5
Molecular weight
543.447000
Exact mass
542.137527
XLogP
4.2344
TPSA
103.1200
HBA / HBD
6 / 3
Rotatable bonds
9
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 6.80000000 nM
2 activity record(s) imported
InChIKey
XCMPAUFKIHSRDY-SVNIRARHSA-N
SMILES
CC(O)(CO)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cn1)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1
Aliases
BDBM628632 (preferred) (3R)-3-(4-Chlorophenyl)-2-[(5-chloropyridin-2-yl)methyl]-6-(1,2-dihydroxypropan-2-yl)-3-{[1-(hydroxymethyl)cyclopropyl]methoxy}-2,3-dihydro-1H-isoindol-1-one (source_name) BDBM628632 (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:BDBM628632 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM628632 Open - 10.7270/Q2FJ2MZX
PubChem CID135282437 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(O)(CO)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cn1)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031433/BDB031433.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031433/BDB031433.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031433/BDB031433.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031433/BDB031433.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031433/BDB031433.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM628632 IC50 29 nM High DOI: 10.7270/Q2FJ2MZX 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM628632 IC50 6.8 nM Very high DOI: 10.7270/Q2FJ2MZX 1