< Back to small molecule database

BDBM628620

E3L031422
Internal ID: BDB031422
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB031422/BDB031422.sdf
Basic Properties
Compound ID
E3L031422
Internal ID
BDB031422
Molecular formula
C27H25Cl2FN2O4
Molecular weight
531.411000
Exact mass
530.117541
XLogP
5.1535
TPSA
82.8900
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 8.70000000 nM
1 activity record(s) imported
InChIKey
LAGWUKAFTJACQB-HHHXNRCGSA-N
SMILES
CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cn1)[C@@]2(OCC1(O)CC1)c1ccc(Cl)cc1
Aliases
BDBM628620 (preferred) (3~{R})-2-[(5-chloranylpyridin-2-yl)methyl]-3-(4-chlorophenyl)-4-fluoranyl-3-[(1-oxidanylcyclopropyl)methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one (source_name) BDBM628620 (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:BDBM628620 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM628620 Open - 10.7270/Q2FJ2MZX
PubChem CID135282593 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cn1)[C@@]2(OCC1(O)CC1)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031422/BDB031422.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031422/BDB031422.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031422/BDB031422.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031422/BDB031422.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031422/BDB031422.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM628620 IC50 8.7 nM Very high DOI: 10.7270/Q2FJ2MZX 1