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BDBM655737

E3L032966
Internal ID: BDB032966
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB032966/BDB032966.sdf
Basic Properties
Compound ID
E3L032966
Internal ID
BDB032966
Molecular formula
C16H19N5O4S
Molecular weight
377.426000
Exact mass
377.115775
XLogP
3.4740
TPSA
126.2600
HBA / HBD
7 / 3
Rotatable bonds
8
Heavy atoms / rings
26 / 2
Activity summary
Kd unknown 60000.00000000 nM
1 activity record(s) imported
InChIKey
AHMLHQKHUDHCLH-UHFFFAOYSA-N
SMILES
CCCCNc1ccc(NC(C)=O)c(C(=O)Nc2ncc([N+](=O)[O-])s2)c1
Aliases
BDBM655737 (preferred) 2-acetamido-5-(butylamino)-N-(5-nitrothiazol-2-yl)benzamide (source_name) BDBM655737 (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:BDBM655737 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655737 Open - 10.7270/Q22N56JB
PubChem CID167361816 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNc1ccc(NC(C)=O)c(C(=O)Nc2ncc([N+](=O)[O-])s2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032966/BDB032966.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032966/BDB032966.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032966/BDB032966.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032966/BDB032966.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032966/BDB032966.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655737 Kd 60000 nM Low DOI: 10.7270/Q22N56JB 1