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BDBM45312

E3L002443
Internal ID: BDB002443
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002443/BDB002443.sdf
Basic Properties
Compound ID
E3L002443
Internal ID
BDB002443
Molecular formula
C23H27N5O5S
Molecular weight
485.566000
Exact mass
485.173290
XLogP
2.7242
TPSA
153.7800
HBA / HBD
8 / 3
Rotatable bonds
8
Heavy atoms / rings
34 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
YFICKPRRHYSSLF-UHFFFAOYSA-N
SMILES
COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC(C)(C)C)c2ccco2)cc1
Aliases
BDBM45312 (preferred) 4-amino-5-N-[2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide (source_name) BDBM45312 (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:BDBM45312 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45312 Open - 10.7270/Q21G0JQS
PubChem CID655189 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC(C)(C)C)c2ccco2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002443/BDB002443.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002443/BDB002443.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002443/BDB002443.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002443/BDB002443.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002443/BDB002443.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45312 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1