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BDBM45459

E3L002590
Internal ID: BDB002590
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002590/BDB002590.sdf
Basic Properties
Compound ID
E3L002590
Internal ID
BDB002590
Molecular formula
C27H26F3NO5
Molecular weight
501.501000
Exact mass
501.176308
XLogP
5.5957
TPSA
78.1000
HBA / HBD
6 / 0
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
GBBKRROPOLNZNI-UHFFFAOYSA-N
SMILES
CC1=NC2=C(C(=O)CC(c3ccco3)C2)C(c2cccc(C(F)(F)F)c2)C1C(=O)OCC1CCCO1
Aliases
BDBM45459 (preferred) 7-(2-furyl)-5-keto-2-methyl-4-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid tetrahydrofurfuryl ester (source_name) BDBM45459 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00748 F12
Coagulation factor XII		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM45459 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45459 Open - 10.7270/Q21G0JQS
PubChem CID74471753 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1=NC2=C(C(=O)CC(c3ccco3)C2)C(c2cccc(C(F)(F)F)c2)C1C(=O)OCC1CCCO1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002590/BDB002590.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002590/BDB002590.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002590/BDB002590.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002590/BDB002590.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002590/BDB002590.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45459 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1