< Back to small molecule database

BDBM33479

E3L001789
Internal ID: BDB001789
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001789/BDB001789.sdf
Basic Properties
Compound ID
E3L001789
Internal ID
BDB001789
Molecular formula
C19H16F3N3O2
Molecular weight
375.350000
Exact mass
375.119461
XLogP
4.8420
TPSA
59.5300
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
27 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
KXEUIJWKGSCQCR-HAVVHWLPSA-N
SMILES
CC(/N=c1\ccccn1C(=O)Nc1cccc(C(F)(F)F)c1)c1ccco1
Aliases
BDBM33479 (preferred) BDBM33479 (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:BDBM33479 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33479 Open - 10.7270/Q2PV6HQB
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(/N=c1\ccccn1C(=O)Nc1cccc(C(F)(F)F)c1)c1ccco1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001789/BDB001789.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001789/BDB001789.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001789/BDB001789.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001789/BDB001789.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001789/BDB001789.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33479 IC50 >50000 nM Low DOI: 10.7270/Q2PV6HQB 1