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BDBM655711

E3L032940
Internal ID: BDB032940
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB032940/BDB032940.sdf
Basic Properties
Compound ID
E3L032940
Internal ID
BDB032940
Molecular formula
C21H20F3N3OS
Molecular weight
419.472000
Exact mass
419.127918
XLogP
6.2932
TPSA
54.0200
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
29 / 3
Activity summary
Kd unknown 60000.00000000 nM
1 activity record(s) imported
InChIKey
MHYBBOHYAUBBCR-UHFFFAOYSA-N
SMILES
CCCCNc1ccc(C(=O)Nc2ncc(C(F)(F)F)s2)c(-c2ccccc2)c1
Aliases
BDBM655711 (preferred) 5-(butylamino)-N-(5-(trifluoromethyl)thiazol-2-yl)-[1,1'-biphenyl]-2-carboxamide (source_name) BDBM655711 (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:BDBM655711 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655711 Open - 10.7270/Q22N56JB
PubChem CID166872971 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNc1ccc(C(=O)Nc2ncc(C(F)(F)F)s2)c(-c2ccccc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032940/BDB032940.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032940/BDB032940.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032940/BDB032940.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032940/BDB032940.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032940/BDB032940.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655711 Kd 60000 nM Low DOI: 10.7270/Q22N56JB 1