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BDBM427174

E3L017951
Internal ID: BDB017951
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB017951/BDB017951.sdf
Basic Properties
Compound ID
E3L017951
Internal ID
BDB017951
Molecular formula
C32H31Cl2F2NO7
Molecular weight
650.502000
Exact mass
649.144564
XLogP
6.2157
TPSA
105.5300
HBA / HBD
6 / 2
Rotatable bonds
10
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 73000.00000000 nM
1 activity record(s) imported
InChIKey
JJZSDEJWGNDCRG-ROJLCIKYSA-N
SMILES
CC[C@@](O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cc1OCC(=O)O)[C@@]2(OC)c1ccc(Cl)cc1)C1(F)CCOCC1
Aliases
BDBM427174 (preferred) 2-[5-chloro-2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1R)-1-(4-fluorooxan-4-yl)-1-hydroxypropyl]-1-methoxy-3-oxoisoindol-2-yl]methyl]phenoxy]acetic acid (source_name) BDBM427174 (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:BDBM427174 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM427174 Open - 10.7270/Q27H1N06
PubChem CID145283258 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)cc1OCC(=O)O)[C@@]2(OC)c1ccc(Cl)cc1)C1(F)CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017951/BDB017951.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017951/BDB017951.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017951/BDB017951.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017951/BDB017951.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017951/BDB017951.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427174 IC50 73000 nM Low DOI: 10.7270/Q27H1N06 1