< Back to small molecule database

BDBM628624

E3L031426
Internal ID: BDB031426
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB031426/BDB031426.sdf
Basic Properties
Compound ID
E3L031426
Internal ID
BDB031426
Molecular formula
C28H27Cl2FN2O4
Molecular weight
545.438000
Exact mass
544.133191
XLogP
5.8076
TPSA
71.8900
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 7.70000000 nM
1 activity record(s) imported
InChIKey
LYJITGUIOOUBJT-MUUNZHRXSA-N
SMILES
COC1(CO[C@]2(c3ccc(Cl)cc3)c3c(F)cc(C(C)(C)O)cc3C(=O)N2Cc2ccc(Cl)cn2)CC1
Aliases
BDBM628624 (preferred) (3R)-3-(4-Chlorophenyl)-2-[(5-chloropyridin-2-yl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-[(1-methoxycyclopropyl)methoxy]-2,3-dihydro-1H-isoindol-1-one (source_name) BDBM628624 (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:BDBM628624 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM628624 Open - 10.7270/Q2FJ2MZX
PubChem CID135282635 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC1(CO[C@]2(c3ccc(Cl)cc3)c3c(F)cc(C(C)(C)O)cc3C(=O)N2Cc2ccc(Cl)cn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031426/BDB031426.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031426/BDB031426.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031426/BDB031426.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031426/BDB031426.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031426/BDB031426.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM628624 IC50 7.7 nM Very high DOI: 10.7270/Q2FJ2MZX 1