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5-Chloro-3-pyridinyl 2-furoate

E3L001652
Internal ID: BDB001652
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001652/BDB001652.sdf
Basic Properties
Compound ID
E3L001652
Internal ID
BDB001652
Molecular formula
C10H6ClNO3
Molecular weight
223.615000
Exact mass
223.003621
XLogP
2.5472
TPSA
52.3300
HBA / HBD
4 / 0
Rotatable bonds
2
Heavy atoms / rings
15 / 2
Activity summary
IC50 unknown 1391.00000000 nM
1 activity record(s) imported
InChIKey
DWJOEJDGHVXXEB-UHFFFAOYSA-N
SMILES
O=C(Oc1cncc(Cl)c1)c1ccco1
Aliases
BDBM32805 (preferred) 5-Chloro-3-pyridinyl 2-furoate (source_name) BDBM32805 (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:BDBM32805 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32805 Open - 10.7270/Q21G0JQS
PubChem CID7230550 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Oc1cncc(Cl)c1)c1ccco1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001652/BDB001652.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001652/BDB001652.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001652/BDB001652.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001652/BDB001652.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001652/BDB001652.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32805 IC50 1391 nM Low DOI: 10.7270/Q21G0JQS 1