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BDBM33467

E3L001777
Internal ID: BDB001777
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001777/BDB001777.sdf
Basic Properties
Compound ID
E3L001777
Internal ID
BDB001777
Molecular formula
C24H23N3O5
Molecular weight
433.464000
Exact mass
433.163771
XLogP
1.7957
TPSA
101.9500
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
WXVXOCWOURVFQN-UHFFFAOYSA-N
SMILES
C=c1cc2[nH]c(=O)c(=Cc3ccc(OCCOc4ccccc4)c(OCC)c3)c(=N)n2o1
Aliases
BDBM33467 (preferred) (6Z)-6-[[3-ethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-7-imino-2-methyl-5-isoxazolo[2,3-a]pyrimidinone (source_name) BDBM33467 (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:BDBM33467 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33467 Open - 10.7270/Q2PV6HQB
PubChem CID91896187 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=c1cc2[nH]c(=O)c(=Cc3ccc(OCCOc4ccccc4)c(OCC)c3)c(=N)n2o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001777/BDB001777.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001777/BDB001777.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001777/BDB001777.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001777/BDB001777.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001777/BDB001777.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33467 IC50 >50000 nM Low DOI: 10.7270/Q2PV6HQB 1