< Back to small molecule database

BDBM628616

E3L031418
Internal ID: BDB031418
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB031418/BDB031418.sdf
Basic Properties
Compound ID
E3L031418
Internal ID
BDB031418
Molecular formula
C28H28Cl2N2O4
Molecular weight
527.448000
Exact mass
526.142613
XLogP
5.4029
TPSA
82.8900
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 9.40000000 nM
1 activity record(s) imported
InChIKey
AFDYIUDAHGVFFG-AWVRMFGXSA-N
SMILES
CC(C)(O)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cn1)[C@@]2(O[C@H]1CC[C@@H](O)C1)c1ccc(Cl)cc1
Aliases
BDBM628616 (preferred) (3R)-3-(4-chlorophenyl)-2-[(5-chloropyridin-2-yl)methyl]-3-{[(1S,3R)-3-hydroxycyclopentyl]oxy}-6-(2-hydroxypropan-2-yl)-2,3-dihydro-1H-isoindol-1-one (source_name) BDBM628616 (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:BDBM628616 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM628616 Open - 10.7270/Q2FJ2MZX
PubChem CID137512971 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(O)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cn1)[C@@]2(O[C@H]1CC[C@@H](O)C1)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031418/BDB031418.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031418/BDB031418.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031418/BDB031418.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031418/BDB031418.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031418/BDB031418.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM628616 IC50 9.4 nM Very high DOI: 10.7270/Q2FJ2MZX 1