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BDBM655724

E3L032953
Internal ID: BDB032953
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB032953/BDB032953.sdf
Basic Properties
Compound ID
E3L032953
Internal ID
BDB032953
Molecular formula
C21H21N3O2S
Molecular weight
379.485000
Exact mass
379.135448
XLogP
6.2773
TPSA
70.5600
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
27 / 3
Activity summary
Kd unknown 60000.00000000 nM
1 activity record(s) imported
InChIKey
WCLAYVNWOIPCOP-UHFFFAOYSA-N
SMILES
CCCCNc1ccc(C(=O)Nc2ccc(N=O)s2)c(-c2ccccc2)c1
Aliases
BDBM655724 (preferred) 4-(butylamino)-N-(5-nitrosothiophen-2-yl)-2-phenylbenzamide (source_name) BDBM655724 (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:BDBM655724 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655724 Open - 10.7270/Q22N56JB
PubChem CID166872675 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNc1ccc(C(=O)Nc2ccc(N=O)s2)c(-c2ccccc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032953/BDB032953.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032953/BDB032953.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032953/BDB032953.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032953/BDB032953.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032953/BDB032953.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655724 Kd 60000 nM Low DOI: 10.7270/Q22N56JB 1