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BDBM45705

E3L002835
Internal ID: BDB002835
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002835/BDB002835.sdf
Basic Properties
Compound ID
E3L002835
Internal ID
BDB002835
Molecular formula
C19H26N4O4S
Molecular weight
406.508000
Exact mass
406.167476
XLogP
4.0029
TPSA
106.3500
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
28 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
QAOSLTWUJHWIJI-ZDUSSCGKSA-N
SMILES
Cc1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)OC(C)(C)C)o2)c(C)c1
Aliases
BDBM45705 (preferred) tert-butyl N-[(1S)-1-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate (source_name) BDBM45705 (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:BDBM45705 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45705 Open - 10.7270/Q21G0JQS
PubChem CID7481717 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)OC(C)(C)C)o2)c(C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002835/BDB002835.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002835/BDB002835.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002835/BDB002835.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002835/BDB002835.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002835/BDB002835.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45705 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1