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BDBM45592

E3L002722
Internal ID: BDB002722
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002722/BDB002722.sdf
Basic Properties
Compound ID
E3L002722
Internal ID
BDB002722
Molecular formula
C20H25NO6S
Molecular weight
407.488000
Exact mass
407.140259
XLogP
2.6281
TPSA
74.3000
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
RIIYMTKJORVDNL-UHFFFAOYSA-N
SMILES
COc1ccc(C2c3cc(OC)c(OC)cc3CCN2S(C)(=O)=O)cc1OC
Aliases
BDBM45592 (preferred) 1-(3,4-Dimethoxyphenyl)-6,7-dimethoxy-2-(methylsulfonyl)-1,2,3,4-tetrahydroisoquinoline (source_name) BDBM45592 (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:BDBM45592 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45592 Open - 10.7270/Q21G0JQS
PubChem CID2969665 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C2c3cc(OC)c(OC)cc3CCN2S(C)(=O)=O)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002722/BDB002722.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002722/BDB002722.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002722/BDB002722.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002722/BDB002722.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002722/BDB002722.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45592 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1