< Back to small molecule database

BDBM655713

E3L032942
Internal ID: BDB032942
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB032942/BDB032942.sdf
Basic Properties
Compound ID
E3L032942
Internal ID
BDB032942
Molecular formula
C26H25N3OS
Molecular weight
427.573000
Exact mass
427.171833
XLogP
6.9414
TPSA
54.0200
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
31 / 4
Activity summary
Kd unknown 60000.00000000 nM
1 activity record(s) imported
InChIKey
MDBUNBMKEDTBET-UHFFFAOYSA-N
SMILES
CCCCNc1ccc(C(=O)Nc2ncc(-c3ccccc3)s2)c(-c2ccccc2)c1
Aliases
BDBM655713 (preferred) 5-(butylamino)-N-(5-phenylthiazol-2-yl)-[1,1'-biphenyl]-2-carboxamide (source_name) BDBM655713 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q16531 DDB1;XAP1
DNA damage-binding protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM655713 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655713 Open - 10.7270/Q22N56JB
PubChem CID166872969 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNc1ccc(C(=O)Nc2ncc(-c3ccccc3)s2)c(-c2ccccc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032942/BDB032942.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032942/BDB032942.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032942/BDB032942.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032942/BDB032942.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032942/BDB032942.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655713 Kd 60000 nM Low DOI: 10.7270/Q22N56JB 1