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BDBM112768

E3L004531
Internal ID: BDB004531
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB004531/BDB004531.sdf
Basic Properties
Compound ID
E3L004531
Internal ID
BDB004531
Molecular formula
C28H29Cl2FN4O3
Molecular weight
559.469000
Exact mass
558.160074
XLogP
4.1278
TPSA
90.5400
HBA / HBD
4 / 3
Rotatable bonds
3
Heavy atoms / rings
38 / 6
Activity summary
Ki unknown 3.40000000 nM
3 activity record(s) imported
InChIKey
SDCCOKXGHZANMZ-ZQIDGUAPSA-N
SMILES
CC(=O)N1CC(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)C1
Aliases
BDBM112768 (preferred) BDBM112768 (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:BDBM112768 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM112768 Open - 10.1021/acs.jmedchem.6b01665; 10.7270/Q2W094KC PMID: 28339198
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CC(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004531/BDB004531.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004531/BDB004531.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004531/BDB004531.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004531/BDB004531.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004531/BDB004531.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM112768 IC50 17 nM High DOI: 10.1021/acs.jmedchem.6b01665
PMID: 28339198 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM112768 IC50 <100 nM High DOI: 10.7270/Q2W094KC 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM112768 Ki 3.4 nM Very high DOI: 10.1021/acs.jmedchem.6b01665
PMID: 28339198 		1