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BDBM45465

E3L002596
Internal ID: BDB002596
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002596/BDB002596.sdf
Basic Properties
Compound ID
E3L002596
Internal ID
BDB002596
Molecular formula
C27H26FN5O4
Molecular weight
503.534000
Exact mass
503.196883
XLogP
3.0409
TPSA
100.6800
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
WSFVEAGQLNHYTR-UHFFFAOYSA-N
SMILES
CCn1cc(C(=O)NCc2cccnc2)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21
Aliases
BDBM45465 (preferred) 1-ethyl-6-fluoro-7-[4-(furan-2-carbonyl)piperazin-1-yl]-4-oxo-N-(pyridin-3-ylmethyl)quinoline-3-carboxamide (source_name) BDBM45465 (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:BDBM45465 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45465 Open - 10.7270/Q21G0JQS
PubChem CID1895569 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1cc(C(=O)NCc2cccnc2)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002596/BDB002596.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002596/BDB002596.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002596/BDB002596.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002596/BDB002596.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002596/BDB002596.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45465 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1