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BDBM50650902

E3L065302
Internal ID: BDB065302
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB065302/BDB065302.sdf
Basic Properties
Compound ID
E3L065302
Internal ID
BDB065302
Molecular formula
C21H16N2O5S
Molecular weight
408.435000
Exact mass
408.077993
XLogP
3.6283
TPSA
100.7400
HBA / HBD
8 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
Ki unknown 529.00000000 nM
1 activity record(s) imported
InChIKey
QXXPNVFLXYWREI-UHFFFAOYSA-N
SMILES
COc1cc2cc(C(=O)Oc3ccc4c(N)nccc4c3)c(=O)sc2cc1OC
Aliases
BDBM50650902 (preferred) (1-Aminoisoquinolin-6-yl) 6,7-dimethoxy-2-oxothiochromene-3-carboxylate (source_name) BDBM50650902 (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:BDBM50650902 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50650902 Open - 10.7270/Q23B64TP PMID: 37478556
PubChem CID177371483 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2cc(C(=O)Oc3ccc4c(N)nccc4c3)c(=O)sc2cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065302/BDB065302.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065302/BDB065302.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065302/BDB065302.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065302/BDB065302.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065302/BDB065302.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50650902 Ki 529 nM Moderate DOI: 10.7270/Q23B64TP
PMID: 37478556 		1