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BDBM655634

E3L032863
Internal ID: BDB032863
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB032863/BDB032863.sdf
Basic Properties
Compound ID
E3L032863
Internal ID
BDB032863
Molecular formula
C15H14N4O3S
Molecular weight
330.369000
Exact mass
330.078661
XLogP
3.6291
TPSA
100.5200
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
23 / 3
Activity summary
Kd unknown 60000.00000000 nM
1 activity record(s) imported
InChIKey
VUBXXCHMTGAMGT-UHFFFAOYSA-N
SMILES
CC(=O)Nc1ccccc1C(=O)Nc1nc(C2CC2)c(N=O)s1
Aliases
BDBM655634 (preferred) 2-acetamido-N-(4-cyclopropyl-5-nitroso-1,3-thiazol-2-yl)benzamide (source_name) BDBM655634 (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:BDBM655634 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655634 Open - 10.7270/Q22N56JB
PubChem CID166872777 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1ccccc1C(=O)Nc1nc(C2CC2)c(N=O)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032863/BDB032863.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032863/BDB032863.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032863/BDB032863.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032863/BDB032863.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032863/BDB032863.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655634 Kd 60000 nM Low DOI: 10.7270/Q22N56JB 1