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BDBM655701

E3L032930
Internal ID: BDB032930
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB032930/BDB032930.sdf
Basic Properties
Compound ID
E3L032930
Internal ID
BDB032930
Molecular formula
C20H21N5O2S
Molecular weight
395.488000
Exact mass
395.141596
XLogP
5.7489
TPSA
95.4800
HBA / HBD
7 / 3
Rotatable bonds
9
Heavy atoms / rings
28 / 3
Activity summary
Kd unknown 60000.00000000 nM
1 activity record(s) imported
InChIKey
CWPWPDDKVXSVBG-UHFFFAOYSA-N
SMILES
CCCCNc1ccc(C(=O)Nc2ncc(N=O)s2)c(Nc2ccccc2)c1
Aliases
BDBM655701 (preferred) 2-anilino-4-(butylamino)-N-(5-nitroso-1,3-thiazol-2-yl)benzamide (source_name) BDBM655701 (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:BDBM655701 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655701 Open - 10.7270/Q22N56JB
PubChem CID163503375 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(Nc2ccccc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032930/BDB032930.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032930/BDB032930.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032930/BDB032930.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032930/BDB032930.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032930/BDB032930.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655701 Kd 60000 nM Low DOI: 10.7270/Q22N56JB 1