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BDBM655723

E3L032952
Internal ID: BDB032952
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB032952/BDB032952.sdf
Basic Properties
Compound ID
E3L032952
Internal ID
BDB032952
Molecular formula
C18H23N3O2S
Molecular weight
345.468000
Exact mass
345.151098
XLogP
5.7337
TPSA
70.5600
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
24 / 2
Activity summary
Kd > 10000.00000000 nM
1 activity record(s) imported
InChIKey
OQHWOGYRYATQFE-UHFFFAOYSA-N
SMILES
CCCCNc1ccc(C(=O)Nc2ccc(N=O)s2)c(C(C)C)c1
Aliases
BDBM655723 (preferred) 4-(butylamino)-N-(5-nitrosothiophen-2-yl)-2-propan-2-ylbenzamide (source_name) BDBM655723 (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:BDBM655723 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655723 Open - 10.7270/Q22N56JB
PubChem CID166872690 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(C(C)C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032952/BDB032952.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032952/BDB032952.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032952/BDB032952.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032952/BDB032952.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032952/BDB032952.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655723 Kd >10000 nM Low DOI: 10.7270/Q22N56JB 1