< Back to small molecule database

N-(6-methyl-4-oxochromen-2-yl)morpholine-4-carboxamide

E3L002437
Internal ID: BDB002437
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002437/BDB002437.sdf
Basic Properties
Compound ID
E3L002437
Internal ID
BDB002437
Molecular formula
C15H16N2O4
Molecular weight
288.303000
Exact mass
288.111007
XLogP
1.9655
TPSA
71.7800
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
21 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
QMEPDSFNMOSZLK-UHFFFAOYSA-N
SMILES
Cc1ccc2oc(NC(=O)N3CCOCC3)cc(=O)c2c1
Aliases
BDBM45306 (preferred) N-(6-methyl-4-oxochromen-2-yl)morpholine-4-carboxamide (source_name) BDBM45306 (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:BDBM45306 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45306 Open - 10.7270/Q21G0JQS
PubChem CID652192 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2oc(NC(=O)N3CCOCC3)cc(=O)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002437/BDB002437.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002437/BDB002437.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002437/BDB002437.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002437/BDB002437.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002437/BDB002437.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45306 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1