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BDBM112766

E3L004529
Internal ID: BDB004529
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB004529/BDB004529.sdf
Basic Properties
Compound ID
E3L004529
Internal ID
BDB004529
Molecular formula
C29H25Cl2FN4O4
Molecular weight
583.447000
Exact mass
582.123689
XLogP
5.5128
TPSA
120.4200
HBA / HBD
5 / 4
Rotatable bonds
4
Heavy atoms / rings
40 / 6
Activity summary
Ki unknown 1.00000000 nM
3 activity record(s) imported
InChIKey
YRQMWWJYNFOFFG-IQANXLHVSA-N
SMILES
O=C(O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cn1
Aliases
BDBM112766 (preferred) BDBM112766 (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:BDBM112766 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM112766 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(O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004529/BDB004529.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004529/BDB004529.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004529/BDB004529.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004529/BDB004529.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004529/BDB004529.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM112766 IC50 <100 nM High DOI: 10.7270/Q2W094KC 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM112766 IC50 9.5 nM Very high DOI: 10.1021/acs.jmedchem.6b01665
PMID: 28339198 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM112766 Ki 1 nM Very high DOI: 10.1021/acs.jmedchem.6b01665
PMID: 28339198 		1