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BDBM45648

E3L002778
Internal ID: BDB002778
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002778/BDB002778.sdf
Basic Properties
Compound ID
E3L002778
Internal ID
BDB002778
Molecular formula
C23H26N4O6S
Molecular weight
486.550000
Exact mass
486.157306
XLogP
2.2212
TPSA
141.4300
HBA / HBD
6 / 3
Rotatable bonds
8
Heavy atoms / rings
34 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
MWMBIUUYBQWKJX-UHFFFAOYSA-N
SMILES
CCOc1ccc(N(CC(=O)Nc2cc(C)ccc2C)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1
Aliases
BDBM45648 (preferred) N-(2,5-dimethylphenyl)-2-[(4-ethoxyphenyl)-[[6-methyl-2,4-bis(oxidanylidene)-1H-pyrimidin-5-yl]sulfonyl]amino]ethanamide (source_name) BDBM45648 (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:BDBM45648 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45648 Open - 10.7270/Q21G0JQS
PubChem CID16008186 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(N(CC(=O)Nc2cc(C)ccc2C)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002778/BDB002778.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002778/BDB002778.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002778/BDB002778.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002778/BDB002778.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002778/BDB002778.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45648 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1