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BDBM32969

E3L001692
Internal ID: BDB001692
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001692/BDB001692.sdf
Basic Properties
Compound ID
E3L001692
Internal ID
BDB001692
Molecular formula
C17H19N7O2S2
Molecular weight
417.520000
Exact mass
417.104165
XLogP
2.6791
TPSA
131.1700
HBA / HBD
8 / 3
Rotatable bonds
7
Heavy atoms / rings
28 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
UAXHXLMDNJWYMK-UHFFFAOYSA-N
SMILES
CCOc1ccc(N=C(N)Nc2nc(CSc3nnc(C)s3)cc(=O)[nH]2)cc1
Aliases
BDBM32969 (preferred) 1-(4-ethoxyphenyl)-2-[6-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-4-oxo-1H-pyrimidin-2-yl]guanidine (source_name) BDBM32969 (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:BDBM32969 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32969 Open - 10.7270/Q21G0JQS
PubChem CID135521191 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(N=C(N)Nc2nc(CSc3nnc(C)s3)cc(=O)[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001692/BDB001692.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001692/BDB001692.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001692/BDB001692.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001692/BDB001692.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001692/BDB001692.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32969 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1