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BDBM112772

E3L004535
Internal ID: BDB004535
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB004535/BDB004535.sdf
Basic Properties
Compound ID
E3L004535
Internal ID
BDB004535
Molecular formula
C28H32Cl2N4O3
Molecular weight
543.495000
Exact mass
542.185146
XLogP
4.4565
TPSA
103.3500
HBA / HBD
5 / 4
Rotatable bonds
3
Heavy atoms / rings
37 / 6
Activity summary
Ki unknown 77.00000000 nM
3 activity record(s) imported
InChIKey
WLGWITVWSYJSBH-ZEKBRLKRSA-N
SMILES
O=C(N[C@H]1CC[C@H](O)CC1)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cncc(Cl)c1
Aliases
BDBM112772 (preferred) BDBM112772 (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:BDBM112772 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM112772 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 O=C(N[C@H]1CC[C@H](O)CC1)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cncc(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004535/BDB004535.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004535/BDB004535.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004535/BDB004535.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004535/BDB004535.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004535/BDB004535.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM112772 IC50 <1000 nM Uncertain DOI: 10.7270/Q2W094KC 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM112772 IC50 260 nM Moderate DOI: 10.1021/acs.jmedchem.6b01665
PMID: 28339198 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM112772 Ki 77 nM High DOI: 10.1021/acs.jmedchem.6b01665
PMID: 28339198 		1