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BDBM655707

E3L032936
Internal ID: BDB032936
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB032936/BDB032936.sdf
Basic Properties
Compound ID
E3L032936
Internal ID
BDB032936
Molecular formula
C21H19F3N4O2S
Molecular weight
448.470000
Exact mass
448.118082
XLogP
6.6911
TPSA
83.4500
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
31 / 3
Activity summary
Kd < 20000.00000000 nM
1 activity record(s) imported
InChIKey
RDOZBNCUWIGLDG-UHFFFAOYSA-N
SMILES
CCCCNc1ccc(C(=O)Nc2nc(C(F)(F)F)c(N=O)s2)c(-c2ccccc2)c1
Aliases
BDBM655707 (preferred) 4-(butylamino)-N-[5-nitroso-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-phenylbenzamide (source_name) BDBM655707 (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:BDBM655707 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655707 Open - 10.7270/Q22N56JB
PubChem CID166872973 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNc1ccc(C(=O)Nc2nc(C(F)(F)F)c(N=O)s2)c(-c2ccccc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032936/BDB032936.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032936/BDB032936.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032936/BDB032936.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032936/BDB032936.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032936/BDB032936.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655707 Kd <20000 nM Uncertain DOI: 10.7270/Q22N56JB 1