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BDBM34586

E3L001857
Internal ID: BDB001857
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001857/BDB001857.sdf
Basic Properties
Compound ID
E3L001857
Internal ID
BDB001857
Molecular formula
C19H19NO4
Molecular weight
325.364000
Exact mass
325.131408
XLogP
2.6546
TPSA
55.8400
HBA / HBD
5 / 0
Rotatable bonds
0
Heavy atoms / rings
24 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
GZYQGCVTBBFBPH-UHFFFAOYSA-N
SMILES
CN1CC2(Cc3c1ccc1ccccc31)C(=O)OC(C)(C)OC2=O
Aliases
BDBM34586 (preferred) 2',2',4-trimethyl-3,4-dihydro-1H-spiro[benzo[f]quinoline-2,5'-[1,3]dioxane]-4',6'-dione (source_name) BDBM34586 (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:BDBM34586 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM34586 Open - 10.7270/Q2BC3WZZ
PubChem CID666313 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CC2(Cc3c1ccc1ccccc31)C(=O)OC(C)(C)OC2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001857/BDB001857.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001857/BDB001857.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001857/BDB001857.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001857/BDB001857.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001857/BDB001857.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM34586 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1