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BDBM655659

E3L032888
Internal ID: BDB032888
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB032888/BDB032888.sdf
Basic Properties
Compound ID
E3L032888
Internal ID
BDB032888
Molecular formula
C14H14N4O3S
Molecular weight
318.358000
Exact mass
318.078661
XLogP
3.3878
TPSA
100.5200
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
22 / 2
Activity summary
Kd unknown 60000.00000000 nM
1 activity record(s) imported
InChIKey
UWPYYJYYWVDNDZ-UHFFFAOYSA-N
SMILES
CC(C)C(=O)Nc1ccccc1C(=O)Nc1ncc(N=O)s1
Aliases
BDBM655659 (preferred) 2-(2-methylpropanoylamino)-N-(5-nitroso-1,3-thiazol-2-yl)benzamide (source_name) BDBM655659 (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:BDBM655659 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655659 Open - 10.7270/Q22N56JB
PubChem CID166872706 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C(=O)Nc1ccccc1C(=O)Nc1ncc(N=O)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032888/BDB032888.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032888/BDB032888.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032888/BDB032888.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032888/BDB032888.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032888/BDB032888.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655659 Kd 60000 nM Low DOI: 10.7270/Q22N56JB 1