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BDBM45361

E3L002492
Internal ID: BDB002492
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002492/BDB002492.sdf
Basic Properties
Compound ID
E3L002492
Internal ID
BDB002492
Molecular formula
C13H14ClF3N2O2
Molecular weight
322.714000
Exact mass
322.069590
XLogP
3.3474
TPSA
52.5700
HBA / HBD
2 / 2
Rotatable bonds
1
Heavy atoms / rings
21 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
MWTQDQHODUHRRP-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCCC(O)C1
Aliases
BDBM45361 (preferred) N-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-1-carboxamide (source_name) BDBM45361 (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:BDBM45361 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45361 Open - 10.7270/Q21G0JQS
PubChem CID3236653 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCCC(O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002492/BDB002492.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002492/BDB002492.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002492/BDB002492.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002492/BDB002492.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002492/BDB002492.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45361 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1