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BDBM45415

E3L002546
Internal ID: BDB002546
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002546/BDB002546.sdf
Basic Properties
Compound ID
E3L002546
Internal ID
BDB002546
Molecular formula
C15H17N5
Molecular weight
267.336000
Exact mass
267.148396
XLogP
3.1016
TPSA
55.1100
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
XRJCWTJMHMNQSW-UHFFFAOYSA-N
SMILES
Cc1cc(Nc2ccc(C)c(C)c2)n2nc(C)nc2n1
Aliases
BDBM45415 (preferred) N-(3,4-dimethylphenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (source_name) BDBM45415 (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:BDBM45415 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45415 Open - 10.7270/Q21G0JQS
PubChem CID5308127 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Nc2ccc(C)c(C)c2)n2nc(C)nc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002546/BDB002546.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002546/BDB002546.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002546/BDB002546.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002546/BDB002546.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002546/BDB002546.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45415 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1