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BDBM79633

E3L003537
Internal ID: BDB003537
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q99728
Structure
/e3_file/ligand_db/generated/BDB003537/BDB003537.sdf
Basic Properties
Compound ID
E3L003537
Internal ID
BDB003537
Molecular formula
C16H14Cl2N4O3
Molecular weight
381.219000
Exact mass
380.044296
XLogP
2.3140
TPSA
84.3000
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 5110.00000000 nM
2 activity record(s) imported
InChIKey
OEGUUDIRAOYLSR-UHFFFAOYSA-N
SMILES
CC1(C)C(=O)Nc2ccccc2N1C(=O)Cn1ncc(Cl)c(Cl)c1=O
Aliases
BDBM79633 (preferred) 4-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one (source_name) BDBM79633 (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:BDBM79633 medium
; target=Protein Mdm4
Q99728 BARD1
BRCA1-associated RING domain protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM79633 medium
; target=BRCA1-associated RING domain protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM79633 Open - 10.7270/Q2PG1Q6D; 10.7270/Q2DZ06SS
PubChem CID2539138 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)C(=O)Nc2ccccc2N1C(=O)Cn1ncc(Cl)c(Cl)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003537/BDB003537.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003537/BDB003537.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003537/BDB003537.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003537/BDB003537.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003537/BDB003537.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
BRCA1-associated RING domain protein 1
Q99728
E3 ligase component 		BindingDB:BDBM79633 IC50 8390 nM Low DOI: 10.7270/Q2DZ06SS 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM79633 IC50 5110 nM Low DOI: 10.7270/Q2PG1Q6D 1