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BDBM45538

E3L002668
Internal ID: BDB002668
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002668/BDB002668.sdf
Basic Properties
Compound ID
E3L002668
Internal ID
BDB002668
Molecular formula
C23H24N6O2
Molecular weight
416.485000
Exact mass
416.196074
XLogP
2.4513
TPSA
75.8600
HBA / HBD
6 / 0
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
HFDCGSYTMQPACM-UHFFFAOYSA-N
SMILES
Cc1nn2c(CN(C(=O)CN3CCOCC3)c3ccccc3)nnc2c2ccccc12
Aliases
BDBM45538 (preferred) N-[(6-methyl[1,2,4]triazolo[3,4-a]phthalazin-3-yl)methyl]-2-(4-morpholinyl)-N-phenylacetamide (source_name) BDBM45538 (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:BDBM45538 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45538 Open - 10.7270/Q21G0JQS
PubChem CID1243622 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn2c(CN(C(=O)CN3CCOCC3)c3ccccc3)nnc2c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002668/BDB002668.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002668/BDB002668.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002668/BDB002668.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002668/BDB002668.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002668/BDB002668.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45538 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1