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BDBM112747

E3L004511
Internal ID: BDB004511
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB004511/BDB004511.sdf
Basic Properties
Compound ID
E3L004511
Internal ID
BDB004511
Molecular formula
C23H23Cl2FN4O2
Molecular weight
477.367000
Exact mass
476.118210
XLogP
2.9462
TPSA
82.2600
HBA / HBD
4 / 4
Rotatable bonds
2
Heavy atoms / rings
32 / 5
Activity summary
IC50 > 2000.00000000 nM
2 activity record(s) imported
InChIKey
HVIFZQHAQKSDBI-GEQKSPFYSA-N
SMILES
CNC(=O)[C@@H]1NC2(CCNCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
Aliases
BDBM112747 (preferred) BDBM112747 (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:BDBM112747 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM112747 Open - 10.7270/Q2W094KC; 10.1021/acs.jmedchem.6b01665 PMID: 28339198
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)[C@@H]1NC2(CCNCC2)[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/BDB004511/BDB004511.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004511/BDB004511.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004511/BDB004511.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004511/BDB004511.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004511/BDB004511.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM112747 IC50 >10000 nM Low DOI: 10.7270/Q2W094KC 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM112747 IC50 >2000 nM Low DOI: 10.1021/acs.jmedchem.6b01665
PMID: 28339198 		1