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BDBM33468

E3L001778
Internal ID: BDB001778
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001778/BDB001778.sdf
Basic Properties
Compound ID
E3L001778
Internal ID
BDB001778
Molecular formula
C20H15FN2O2S
Molecular weight
366.417000
Exact mass
366.083827
XLogP
3.4689
TPSA
64.3300
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 2020.00000000 nM
1 activity record(s) imported
InChIKey
KIGZXZVQNMKEFQ-UHFFFAOYSA-N
SMILES
N#CC1=C2SCC(O)(c3ccccc3)N2C(=O)CC1c1ccccc1F
Aliases
BDBM33468 (preferred) 7-(2-fluorophenyl)-3-hydroxy-5-keto-3-phenyl-6,7-dihydro-2H-thiazolo[3,2-a]pyridine-8-carbonitrile (source_name) BDBM33468 (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:BDBM33468 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33468 Open - 10.7270/Q2PV6HQB
PubChem CID9551247 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CC1=C2SCC(O)(c3ccccc3)N2C(=O)CC1c1ccccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001778/BDB001778.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001778/BDB001778.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001778/BDB001778.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001778/BDB001778.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001778/BDB001778.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33468 IC50 2020 nM Low DOI: 10.7270/Q2PV6HQB 1