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2-Methyl-N-(5-methyl-2-thiazolyl)benzamide

E3L032992
Internal ID: BDB032992
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB032992/BDB032992.sdf
Basic Properties
Compound ID
E3L032992
Internal ID
BDB032992
Molecular formula
C12H12N2OS
Molecular weight
232.308000
Exact mass
232.067034
XLogP
3.0122
TPSA
41.9900
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
16 / 2
Activity summary
Kd < 20000.00000000 nM
1 activity record(s) imported
InChIKey
NKUCUTKBRQLEAM-UHFFFAOYSA-N
SMILES
Cc1cnc(NC(=O)c2ccccc2C)s1
Aliases
BDBM655763 (preferred) 2-Methyl-N-(5-methyl-2-thiazolyl)benzamide (source_name) BDBM655763 (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:BDBM655763 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655763 Open - 10.7270/Q22N56JB
PubChem CID770998 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnc(NC(=O)c2ccccc2C)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032992/BDB032992.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032992/BDB032992.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032992/BDB032992.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032992/BDB032992.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032992/BDB032992.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655763 Kd <20000 nM Uncertain DOI: 10.7270/Q22N56JB 1