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BDBM32866

E3L001674
Internal ID: BDB001674
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001674/BDB001674.sdf
Basic Properties
Compound ID
E3L001674
Internal ID
BDB001674
Molecular formula
C12H14N4O2S
Molecular weight
278.337000
Exact mass
278.083747
XLogP
2.3519
TPSA
81.3000
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
19 / 1
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
WCVAWUUACBCEBY-UHFFFAOYSA-N
SMILES
C=CCNC(=S)N[N-][CH+]c1ccc(C)c([N+](=O)[O-])c1
Aliases
BDBM32866 (preferred) BDBM32866 (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:BDBM32866 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32866 Open - 10.7270/Q21G0JQS
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCNC(=S)N[N-][CH+]c1ccc(C)c([N+](=O)[O-])c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001674/BDB001674.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001674/BDB001674.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001674/BDB001674.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001674/BDB001674.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001674/BDB001674.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32866 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1