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BDBM50236970

E3L049309
Internal ID: BDB049309
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB049309/BDB049309.sdf
Basic Properties
Compound ID
E3L049309
Internal ID
BDB049309
Molecular formula
C31H28Cl2FN3O4
Molecular weight
596.486000
Exact mass
595.144090
XLogP
6.0467
TPSA
107.5300
HBA / HBD
4 / 4
Rotatable bonds
5
Heavy atoms / rings
41 / 6
Activity summary
Ki unknown 2.50000000 nM
2 activity record(s) imported
InChIKey
KEDAFUYHQHKNJJ-ZRLKGHKBSA-N
SMILES
O=C(O)Cc1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1
Aliases
BDBM50236970 (preferred) BDBM50236970 (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:BDBM50236970 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50236970 Open - 10.1021/acs.jmedchem.6b01665 PMID: 28339198
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)Cc1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049309/BDB049309.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049309/BDB049309.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049309/BDB049309.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049309/BDB049309.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049309/BDB049309.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50236970 IC50 17 nM High DOI: 10.1021/acs.jmedchem.6b01665
PMID: 28339198 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50236970 Ki 2.5 nM Very high DOI: 10.1021/acs.jmedchem.6b01665
PMID: 28339198 		1