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BDBM45599

E3L002729
Internal ID: BDB002729
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002729/BDB002729.sdf
Basic Properties
Compound ID
E3L002729
Internal ID
BDB002729
Molecular formula
C17H19F3N4O3S
Molecular weight
416.425000
Exact mass
416.112996
XLogP
2.2959
TPSA
80.4900
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
28 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
LMVPBWNAAHMCDP-UHFFFAOYSA-N
SMILES
O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCCN1CCOCC1
Aliases
BDBM45599 (preferred) 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide (source_name) BDBM45599 (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:BDBM45599 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45599 Open - 10.7270/Q21G0JQS
PubChem CID1152592 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCCN1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002729/BDB002729.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002729/BDB002729.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002729/BDB002729.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002729/BDB002729.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002729/BDB002729.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45599 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1