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BDBM40398

E3L002065
Internal ID: BDB002065
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002065/BDB002065.sdf
Basic Properties
Compound ID
E3L002065
Internal ID
BDB002065
Molecular formula
C12H12Cl2N2O
Molecular weight
271.147000
Exact mass
270.032668
XLogP
3.7872
TPSA
32.3400
HBA / HBD
1 / 1
Rotatable bonds
1
Heavy atoms / rings
17 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
FBGGOVMWWLQSIM-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(Cl)c(Cl)c1)N1CC=CCC1
Aliases
BDBM40398 (preferred) N-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide (source_name) BDBM40398 (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:BDBM40398 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40398 Open - 10.7270/Q2BC3WZZ
PubChem CID796891 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc(Cl)c(Cl)c1)N1CC=CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002065/BDB002065.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002065/BDB002065.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002065/BDB002065.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002065/BDB002065.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002065/BDB002065.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40398 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1