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BDBM45301

E3L002432
Internal ID: BDB002432
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002432/BDB002432.sdf
Basic Properties
Compound ID
E3L002432
Internal ID
BDB002432
Molecular formula
C20H24N6O
Molecular weight
364.453000
Exact mass
364.201159
XLogP
2.8502
TPSA
75.4200
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
VCQJSGVAQYDNKO-UHFFFAOYSA-N
SMILES
CCc1c(C)nc2ncnn2c1N1CCC(C(=O)Nc2ccccc2)CC1
Aliases
BDBM45301 (preferred) 1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-N-phenylpiperidine-4-carboxamide (source_name) BDBM45301 (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:BDBM45301 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45301 Open - 10.7270/Q21G0JQS
PubChem CID650397 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1c(C)nc2ncnn2c1N1CCC(C(=O)Nc2ccccc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002432/BDB002432.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002432/BDB002432.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002432/BDB002432.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002432/BDB002432.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002432/BDB002432.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45301 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1