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BDBM45490

E3L002621
Internal ID: BDB002621
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002621/BDB002621.sdf
Basic Properties
Compound ID
E3L002621
Internal ID
BDB002621
Molecular formula
C14H18N2O
Molecular weight
230.311000
Exact mass
230.141913
XLogP
2.4680
TPSA
56.6500
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
17 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
JXWHYNVISYCBCO-UHFFFAOYSA-N
SMILES
CCCCc1[nH]c(=O)c(C#N)c2c1CCCC2
Aliases
BDBM45490 (preferred) 1-Butyl-3-hydroxy-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (source_name) BDBM45490 (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:BDBM45490 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45490 Open - 10.7270/Q21G0JQS
PubChem CID3773502 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCc1[nH]c(=O)c(C#N)c2c1CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002621/BDB002621.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002621/BDB002621.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002621/BDB002621.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002621/BDB002621.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002621/BDB002621.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45490 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1