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Isonicotinic acid 3-chloro-4-oxo-4H-chromen-7-yl ester

E3L001627
Internal ID: BDB001627
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001627/BDB001627.sdf
Basic Properties
Compound ID
E3L001627
Internal ID
BDB001627
Molecular formula
C15H8ClNO4
Molecular weight
301.685000
Exact mass
301.014185
XLogP
3.0606
TPSA
69.4000
HBA / HBD
5 / 0
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 18006.00000000 nM
1 activity record(s) imported
InChIKey
JSMBBGQYEKUUJF-UHFFFAOYSA-N
SMILES
O=C(Oc1ccc2c(=O)c(Cl)coc2c1)c1ccncc1
Aliases
BDBM32754 (preferred) Isonicotinic acid 3-chloro-4-oxo-4H-chromen-7-yl ester (source_name) BDBM32754 (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:BDBM32754 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32754 Open - 10.7270/Q21G0JQS
PubChem CID645682 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Oc1ccc2c(=O)c(Cl)coc2c1)c1ccncc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001627/BDB001627.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001627/BDB001627.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001627/BDB001627.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001627/BDB001627.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001627/BDB001627.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32754 IC50 18006 nM Low DOI: 10.7270/Q21G0JQS 1