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BDBM79637

E3L003541
Internal ID: BDB003541
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q99728
Structure
/e3_file/ligand_db/generated/BDB003541/BDB003541.sdf
Basic Properties
Compound ID
E3L003541
Internal ID
BDB003541
Molecular formula
C21H15N3O3S
Molecular weight
389.436000
Exact mass
389.083412
XLogP
4.9200
TPSA
85.0900
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 3970.00000000 nM
2 activity record(s) imported
InChIKey
LEQMFNBRSQWLGA-UHFFFAOYSA-N
SMILES
CC(=O)c1ccc(-c2ccc(C(=O)Nc3nc(-c4ccccn4)cs3)o2)cc1
Aliases
BDBM79637 (preferred) 5-(4-acetylphenyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)furan-2-carboxamide (source_name) BDBM79637 (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:BDBM79637 medium
; target=Protein Mdm4
Q99728 BARD1
BRCA1-associated RING domain protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM79637 medium
; target=BRCA1-associated RING domain protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM79637 Open - 10.7270/Q2PG1Q6D; 10.7270/Q2DZ06SS
PubChem CID2594608 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1ccc(-c2ccc(C(=O)Nc3nc(-c4ccccn4)cs3)o2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003541/BDB003541.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003541/BDB003541.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003541/BDB003541.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003541/BDB003541.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003541/BDB003541.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
BRCA1-associated RING domain protein 1
Q99728
E3 ligase component 		BindingDB:BDBM79637 IC50 4850 nM Low DOI: 10.7270/Q2DZ06SS 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM79637 IC50 3970 nM Low DOI: 10.7270/Q2PG1Q6D 1