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BDBM655703

E3L032932
Internal ID: BDB032932
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB032932/BDB032932.sdf
Basic Properties
Compound ID
E3L032932
Internal ID
BDB032932
Molecular formula
C20H20N4O2S
Molecular weight
380.473000
Exact mass
380.130697
XLogP
5.6723
TPSA
83.4500
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
27 / 3
Activity summary
Kd < 20000.00000000 nM
1 activity record(s) imported
InChIKey
VIDBWVAUIJFDSI-UHFFFAOYSA-N
SMILES
CCCCNc1ccc(C(=O)Nc2ncc(N=O)s2)c(-c2ccccc2)c1
Aliases
BDBM655703 (preferred) 4-(butylamino)-N-(5-nitroso-1,3-thiazol-2-yl)-2-phenylbenzamide (source_name) BDBM655703 (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:BDBM655703 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655703 Open - 10.7270/Q22N56JB
PubChem CID166872966 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNc1ccc(C(=O)Nc2ncc(N=O)s2)c(-c2ccccc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032932/BDB032932.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032932/BDB032932.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032932/BDB032932.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032932/BDB032932.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032932/BDB032932.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655703 Kd <20000 nM Uncertain DOI: 10.7270/Q22N56JB 1