< Back to small molecule database

BDBM40364

E3L002031
Internal ID: BDB002031
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002031/BDB002031.sdf
Basic Properties
Compound ID
E3L002031
Internal ID
BDB002031
Molecular formula
C12H15N3OS
Molecular weight
249.339000
Exact mass
249.093583
XLogP
2.5002
TPSA
50.6800
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
17 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
SDGJDKNCDDMKLR-UHFFFAOYSA-N
SMILES
CC(C)CCn1c(=S)[nH]c2ncccc2c1=O
Aliases
BDBM40364 (preferred) 3-(3-methylbutyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one (source_name) BDBM40364 (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:BDBM40364 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40364 Open - 10.7270/Q2BC3WZZ
PubChem CID3240334 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CCn1c(=S)[nH]c2ncccc2c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002031/BDB002031.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002031/BDB002031.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002031/BDB002031.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002031/BDB002031.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002031/BDB002031.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40364 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1