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BDBM45718

E3L002848
Internal ID: BDB002848
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002848/BDB002848.sdf
Basic Properties
Compound ID
E3L002848
Internal ID
BDB002848
Molecular formula
C13H16N4OS
Molecular weight
276.365000
Exact mass
276.104482
XLogP
2.1709
TPSA
70.1400
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
19 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
VODBTUMWVHMUGD-UHFFFAOYSA-N
SMILES
Cc1n[nH]c(C)c1CCC(=O)NN=Cc1cccs1
Aliases
BDBM45718 (preferred) BDBM45718 (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:BDBM45718 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45718 Open - 10.7270/Q21G0JQS
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1n[nH]c(C)c1CCC(=O)NN=Cc1cccs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002848/BDB002848.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002848/BDB002848.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002848/BDB002848.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002848/BDB002848.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002848/BDB002848.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45718 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1