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BDBM45336

E3L002467
Internal ID: BDB002467
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002467/BDB002467.sdf
Basic Properties
Compound ID
E3L002467
Internal ID
BDB002467
Molecular formula
C23H18N2O6
Molecular weight
418.405000
Exact mass
418.116486
XLogP
2.6045
TPSA
109.9000
HBA / HBD
7 / 1
Rotatable bonds
2
Heavy atoms / rings
31 / 5
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
AGUHMFDEKANFTP-UHFFFAOYSA-N
SMILES
CCOC(=O)C1C(=N)Oc2c(c(=O)oc3ccccc23)C12C(=O)N(C)c1ccccc12
Aliases
BDBM45336 (preferred) Ethyl 2''-azanyl-1-methyl-2,5''-bis(oxidanylidene)spiro[indole-3,4''-pyrano[3,2-c]chromene]-3''-carboxylate (source_name) BDBM45336 (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:BDBM45336 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45336 Open - 10.7270/Q21G0JQS
PubChem CID91896651 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)C1C(=N)Oc2c(c(=O)oc3ccccc23)C12C(=O)N(C)c1ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002467/BDB002467.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002467/BDB002467.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002467/BDB002467.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002467/BDB002467.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002467/BDB002467.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45336 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1