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BDBM45367

E3L002498
Internal ID: BDB002498
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002498/BDB002498.sdf
Basic Properties
Compound ID
E3L002498
Internal ID
BDB002498
Molecular formula
C21H22N4O2S
Molecular weight
394.500000
Exact mass
394.146347
XLogP
3.0348
TPSA
58.5600
HBA / HBD
6 / 0
Rotatable bonds
2
Heavy atoms / rings
28 / 5
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
GOUBLFZHIISGOY-UHFFFAOYSA-N
SMILES
Cc1c(C(=O)N2CCOCC2)sc2ncnc(N3CCc4ccccc4C3)c12
Aliases
BDBM45367 (preferred) 2-[5-Methyl-6-(morpholin-4-ylcarbonyl)thieno[2,3-d]pyrimidin-4-yl]-1,2,3,4-tetrahydroisoquinoline (source_name) BDBM45367 (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:BDBM45367 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45367 Open - 10.7270/Q21G0JQS
PubChem CID3238305 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C(=O)N2CCOCC2)sc2ncnc(N3CCc4ccccc4C3)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002498/BDB002498.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002498/BDB002498.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002498/BDB002498.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002498/BDB002498.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002498/BDB002498.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45367 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1