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N-(4-aminophenyl)-6-methyl-2-oxochromene-3-carboxamide

E3L060507
Internal ID: BDB060507
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB060507/BDB060507.sdf
Basic Properties
Compound ID
E3L060507
Internal ID
BDB060507
Molecular formula
C17H14N2O3
Molecular weight
294.310000
Exact mass
294.100442
XLogP
2.9359
TPSA
85.3300
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 14000.00000000 nM
1 activity record(s) imported
InChIKey
BCOQZELHYUDVIX-UHFFFAOYSA-N
SMILES
Cc1ccc2oc(=O)c(C(=O)Nc3ccc(N)cc3)cc2c1
Aliases
BDBM50556153 (preferred) N-(4-aminophenyl)-6-methyl-2-oxochromene-3-carboxamide (source_name) BDBM50556153 (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:BDBM50556153 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50556153 Open - 10.1016/j.ejmech.2020.112753 PMID: 32883641
PubChem CID162645692 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2oc(=O)c(C(=O)Nc3ccc(N)cc3)cc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060507/BDB060507.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060507/BDB060507.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060507/BDB060507.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060507/BDB060507.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060507/BDB060507.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50556153 IC50 14000 nM Low DOI: 10.1016/j.ejmech.2020.112753
PMID: 32883641 		1