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BDBM33882

E3L001818
Internal ID: BDB001818
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001818/BDB001818.sdf
Basic Properties
Compound ID
E3L001818
Internal ID
BDB001818
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 327.00000000 nM
5 activity record(s) imported
InChIKey
ZAFULIRXGRRKIP-UHFFFAOYSA-N
SMILES
Nc1nc(-c2cccnc2)nn1C(=O)c1ccc(Cl)cc1
Aliases
BDBM33882 (preferred) 1-(4-chlorobenzoyl)-3-pyridin-3-yl-1H-1,2,4-triazol-5-amine (source_name) BDBM33882 (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:BDBM33882 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33882 Open - 10.7270/Q21G0JQS; 10.1016/j.ejmech.2017.08.056 PMID: 28918098
PubChem CID5000438 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nc(-c2cccnc2)nn1C(=O)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001818/BDB001818.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001818/BDB001818.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001818/BDB001818.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001818/BDB001818.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001818/BDB001818.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33882 IC50 490 nM Moderate DOI: 10.1016/j.ejmech.2017.08.056
PMID: 28918098 		1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33882 IC50 327 nM Moderate DOI: 10.7270/Q21G0JQS 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33882 IC50 5830 nM Low DOI: 10.1016/j.ejmech.2017.08.056
PMID: 28918098 		1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33882 IC50 5270 nM Low DOI: 10.1016/j.ejmech.2017.08.056
PMID: 28918098 		1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33882 IC50 4970 nM Low DOI: 10.1016/j.ejmech.2017.08.056
PMID: 28918098 		1