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BDBM45722

E3L002852
Internal ID: BDB002852
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002852/BDB002852.sdf
Basic Properties
Compound ID
E3L002852
Internal ID
BDB002852
Molecular formula
C27H27N3O6S
Molecular weight
521.595000
Exact mass
521.162057
XLogP
2.5735
TPSA
130.6500
HBA / HBD
7 / 2
Rotatable bonds
10
Heavy atoms / rings
37 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
VCTMLEXFWZBHAH-GHJJQLCKSA-N
SMILES
COCCCn1c(=O)c(=Cc2ccccc2OC(C)C)s/c1=C(/C#N)C(=O)Nc1ccc(C(=O)O)cc1
Aliases
BDBM45722 (preferred) 4-[[2-Cyano-2-[5-(2-isopropoxybenzylidene)-4-keto-3-(3-methoxypropyl)thiazolidin-2-ylidene]acetyl]amino]benzoic acid (source_name) BDBM45722 (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:BDBM45722 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45722 Open - 10.7270/Q21G0JQS
PubChem CID91896667 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCn1c(=O)c(=Cc2ccccc2OC(C)C)s/c1=C(/C#N)C(=O)Nc1ccc(C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002852/BDB002852.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002852/BDB002852.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002852/BDB002852.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002852/BDB002852.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002852/BDB002852.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45722 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1