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BDBM33585

E3L001797
Internal ID: BDB001797
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001797/BDB001797.sdf
Basic Properties
Compound ID
E3L001797
Internal ID
BDB001797
Molecular formula
C14H10ClN5O
Molecular weight
299.721000
Exact mass
299.057388
XLogP
2.2642
TPSA
86.6900
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 5553.00000000 nM
1 activity record(s) imported
InChIKey
KDIAEHHBYNODDR-UHFFFAOYSA-N
SMILES
Nc1nc(-c2ccc(Cl)cc2)nn1C(=O)c1cccnc1
Aliases
BDBM33585 (preferred) 3-(4-chlorophenyl)-1-(3-pyridinylcarbonyl)-1H-1,2,4-triazol-5-amine (source_name) BDBM33585 (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:BDBM33585 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33585 Open - 10.7270/Q2BC3WZZ
PubChem CID971718 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nc(-c2ccc(Cl)cc2)nn1C(=O)c1cccnc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001797/BDB001797.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001797/BDB001797.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001797/BDB001797.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001797/BDB001797.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001797/BDB001797.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33585 IC50 5553 nM Low DOI: 10.7270/Q2BC3WZZ 1