< Back to small molecule database

BDBM45484

E3L002615
Internal ID: BDB002615
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002615/BDB002615.sdf
Basic Properties
Compound ID
E3L002615
Internal ID
BDB002615
Molecular formula
C10H12N6S
Molecular weight
248.315000
Exact mass
248.084415
XLogP
1.2774
TPSA
90.9600
HBA / HBD
7 / 1
Rotatable bonds
3
Heavy atoms / rings
17 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
DLOHALUYYBFMDI-UHFFFAOYSA-N
SMILES
CCc1c(C)nc(N)nc1N1N=C1SCC#N
Aliases
BDBM45484 (preferred) {[1-(2-amino-5-ethyl-6-methyl-4-pyrimidinyl)-1H-diaziren-3-yl]thio}acetonitrile (source_name) BDBM45484 (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:BDBM45484 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45484 Open - 10.7270/Q21G0JQS
PubChem CID2224612 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1c(C)nc(N)nc1N1N=C1SCC#N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002615/BDB002615.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002615/BDB002615.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002615/BDB002615.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002615/BDB002615.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002615/BDB002615.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45484 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1