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BDBM45487

E3L002618
Internal ID: BDB002618
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002618/BDB002618.sdf
Basic Properties
Compound ID
E3L002618
Internal ID
BDB002618
Molecular formula
C16H16N4O3
Molecular weight
312.329000
Exact mass
312.122240
XLogP
1.4169
TPSA
89.3500
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
XQOXJWFSAWMBHM-UHFFFAOYSA-N
SMILES
COC(=O)Cc1c(C)nc2nc(-c3ccc(C)cc3)[nH]n2c1=O
Aliases
BDBM45487 (preferred) methyl 2-[5-methyl-2-(4-methylphenyl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate (source_name) BDBM45487 (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:BDBM45487 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45487 Open - 10.7270/Q21G0JQS
PubChem CID1872769 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)Cc1c(C)nc2nc(-c3ccc(C)cc3)[nH]n2c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002618/BDB002618.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002618/BDB002618.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002618/BDB002618.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002618/BDB002618.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002618/BDB002618.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45487 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1