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BDBM143441

E3L006196
Internal ID: BDB006196
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006196/BDB006196.sdf
Basic Properties
Compound ID
E3L006196
Internal ID
BDB006196
Molecular formula
C31H28Cl2FN3O4
Molecular weight
596.486000
Exact mass
595.144090
XLogP
7.3074
TPSA
73.6600
HBA / HBD
5 / 0
Rotatable bonds
8
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 0.49900000 nM
3 activity record(s) imported
InChIKey
OATMHJTYDZFHJL-UHFFFAOYSA-N
SMILES
COC(=O)CCC1(c2ccc(Cl)cc2)c2c(nn(-c3ccccc3OC)c2C(C)C)C(=O)N1c1ccc(F)c(Cl)c1
Aliases
BDBM143441 (preferred) BDBM143441 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O15151 MDM4;MDMX
Protein Mdm4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM143441 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM143441 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143441 Open - 10.7270/Q2K35SC8
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)CCC1(c2ccc(Cl)cc2)c2c(nn(-c3ccccc3OC)c2C(C)C)C(=O)N1c1ccc(F)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006196/BDB006196.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006196/BDB006196.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006196/BDB006196.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006196/BDB006196.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006196/BDB006196.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143441 IC50 1.1 nM Very high DOI: 10.7270/Q2K35SC8 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143441 IC50 0.499 nM Very high DOI: 10.7270/Q2K35SC8 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM143441 IC50 24215 nM Low DOI: 10.7270/Q2K35SC8 1