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BDBM45323

E3L002454
Internal ID: BDB002454
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002454/BDB002454.sdf
Basic Properties
Compound ID
E3L002454
Internal ID
BDB002454
Molecular formula
C25H26N4O4S
Molecular weight
478.574000
Exact mass
478.167476
XLogP
2.5259
TPSA
84.7400
HBA / HBD
7 / 0
Rotatable bonds
7
Heavy atoms / rings
34 / 5
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
VCMWLRUOJIZVSS-UHFFFAOYSA-N
SMILES
Cc1c(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)C2c2cccs2)cnn1-c1ccccc1
Aliases
BDBM45323 (preferred) 4-(5-Methyl-1-phenylpyrazole-4-carbonyl)-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (source_name) BDBM45323 (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:BDBM45323 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45323 Open - 10.7270/Q21G0JQS
PubChem CID91896648 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)C2c2cccs2)cnn1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002454/BDB002454.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002454/BDB002454.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002454/BDB002454.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002454/BDB002454.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002454/BDB002454.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45323 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1