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BDBM45477

E3L002608
Internal ID: BDB002608
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002608/BDB002608.sdf
Basic Properties
Compound ID
E3L002608
Internal ID
BDB002608
Molecular formula
C26H23NO5
Molecular weight
429.472000
Exact mass
429.157623
XLogP
4.2269
TPSA
68.9800
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
GSNSZQXXSDUZND-UHFFFAOYSA-N
SMILES
COc1ccc2c(c1)c(=O)oc1c(C)c(OCC(=O)N3CCc4ccccc4C3)ccc12
Aliases
BDBM45477 (preferred) 3-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethoxy]-8-methoxy-4-methyl-6H-benzo[c]chromen-6-one (source_name) BDBM45477 (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:BDBM45477 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45477 Open - 10.7270/Q21G0JQS
PubChem CID2188922 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)c(=O)oc1c(C)c(OCC(=O)N3CCc4ccccc4C3)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002608/BDB002608.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002608/BDB002608.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002608/BDB002608.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002608/BDB002608.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002608/BDB002608.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45477 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1