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BDBM33517

E3L001793
Internal ID: BDB001793
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001793/BDB001793.sdf
Basic Properties
Compound ID
E3L001793
Internal ID
BDB001793
Molecular formula
C14H18N4O2S
Molecular weight
306.391000
Exact mass
306.115047
XLogP
1.4924
TPSA
85.2500
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
21 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
HEKKIESHBHLKTQ-NSHDSACASA-N
SMILES
CN(C)C(=O)CSc1nnc([C@@H](N)Cc2ccccc2)o1
Aliases
BDBM33517 (preferred) 2-({5-[(1S)-1-amino-2-phenylethyl]-1,3,4-oxadiazol-2-yl}sulfanyl)-N,N-dimethylacetamide (source_name) BDBM33517 (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:BDBM33517 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33517 Open - 10.7270/Q21G0JQS
PubChem CID663064 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=O)CSc1nnc([C@@H](N)Cc2ccccc2)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001793/BDB001793.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001793/BDB001793.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001793/BDB001793.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001793/BDB001793.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001793/BDB001793.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33517 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1