< Back to small molecule database

Furan-2-carboxylic acid 5-chloro-quinolin-8-yl ester

E3L001761
Internal ID: BDB001761
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001761/BDB001761.sdf
Basic Properties
Compound ID
E3L001761
Internal ID
BDB001761
Molecular formula
C14H8ClNO3
Molecular weight
273.675000
Exact mass
273.019271
XLogP
3.7004
TPSA
52.3300
HBA / HBD
4 / 0
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 21576.00000000 nM
2 activity record(s) imported
InChIKey
ANWBJZCIAVOROI-UHFFFAOYSA-N
SMILES
O=C(Oc1ccc(Cl)c2cccnc12)c1ccco1
Aliases
BDBM33451 (preferred) Furan-2-carboxylic acid 5-chloro-quinolin-8-yl ester (source_name) BDBM33451 (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:BDBM33451 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33451 Open - 10.7270/Q2PV6HQB; 10.7270/Q21G0JQS
PubChem CID699693 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Oc1ccc(Cl)c2cccnc12)c1ccco1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001761/BDB001761.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001761/BDB001761.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001761/BDB001761.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001761/BDB001761.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001761/BDB001761.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33451 IC50 21576 nM Low DOI: 10.7270/Q2PV6HQB 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33451 IC50 21576 nM Low DOI: 10.7270/Q21G0JQS 1