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BDBM33450

E3L001760
Internal ID: BDB001760
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001760/BDB001760.sdf
Basic Properties
Compound ID
E3L001760
Internal ID
BDB001760
Molecular formula
C13H9ClN4O2
Molecular weight
288.694000
Exact mass
288.041403
XLogP
2.4622
TPSA
86.9400
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 8588.00000000 nM
2 activity record(s) imported
InChIKey
PMYRDJAEGIUHCC-UHFFFAOYSA-N
SMILES
Nc1nc(-c2ccco2)nn1C(=O)c1ccc(Cl)cc1
Aliases
BDBM33450 (preferred) (5-Amino-3-furan-2-yl-[1,2,4]triazol-1-yl)-(4-chloro-phenyl)-methanone (source_name) BDBM33450 (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:BDBM33450 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33450 Open - 10.7270/Q2PV6HQB; 10.7270/Q21G0JQS
PubChem CID828591 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nc(-c2ccco2)nn1C(=O)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001760/BDB001760.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001760/BDB001760.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001760/BDB001760.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001760/BDB001760.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001760/BDB001760.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33450 IC50 8588 nM Low DOI: 10.7270/Q21G0JQS 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33450 IC50 8588 nM Low DOI: 10.7270/Q2PV6HQB 1