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BDBM112752

E3L004516
Internal ID: BDB004516
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB004516/BDB004516.sdf
Basic Properties
Compound ID
E3L004516
Internal ID
BDB004516
Molecular formula
C25H25Cl2FN4O3
Molecular weight
519.404000
Exact mass
518.128774
XLogP
3.2051
TPSA
90.5400
HBA / HBD
4 / 3
Rotatable bonds
2
Heavy atoms / rings
35 / 5
Activity summary
Ki unknown 525.00000000 nM
3 activity record(s) imported
InChIKey
REHJJNQNQSNLAN-PIBDYAPNSA-N
SMILES
CNC(=O)[C@@H]1NC2(CCN(C(C)=O)CC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
Aliases
BDBM112752 (preferred) BDBM112752 (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:BDBM112752 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM112752 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 CNC(=O)[C@@H]1NC2(CCN(C(C)=O)CC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004516/BDB004516.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004516/BDB004516.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004516/BDB004516.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004516/BDB004516.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004516/BDB004516.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM112752 IC50 2110 nM Low DOI: 10.1021/acs.jmedchem.6b01665
PMID: 28339198 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM112752 IC50 >1000 nM Moderate DOI: 10.7270/Q2W094KC 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM112752 Ki 525 nM Moderate DOI: 10.1021/acs.jmedchem.6b01665
PMID: 28339198 		1