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BDBM32706

E3L001618
Internal ID: BDB001618
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001618/BDB001618.sdf
Basic Properties
Compound ID
E3L001618
Internal ID
BDB001618
Molecular formula
C14H10F5N3O2
Molecular weight
347.243000
Exact mass
347.069318
XLogP
3.3600
TPSA
81.1600
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
24 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
VTLRJVJJWPDFOR-UHFFFAOYSA-N
SMILES
COc1cc(OC)c2c(N)c(C#N)c(C(F)(F)C(F)(F)F)nc2c1
Aliases
BDBM32706 (preferred) 4-Amino-5,7-dimethoxy-2-pentafluoroethyl-quinoline-3-carbonitrile (source_name) BDBM32706 (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:BDBM32706 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32706 Open - 10.7270/Q2PV6HQB
PubChem CID3697967 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(OC)c2c(N)c(C#N)c(C(F)(F)C(F)(F)F)nc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001618/BDB001618.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001618/BDB001618.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001618/BDB001618.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001618/BDB001618.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001618/BDB001618.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32706 IC50 >50000 nM Low DOI: 10.7270/Q2PV6HQB 1