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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Endothelin-1 receptor' and Ligand = 'BDBM50066374'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50066374
PNG
((2S,3R,4S)-1-Dibutylcarbamoylmethyl-2-((Z)-2,2-dim...)
Show SMILES CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1CC(C)(C)\C=C/C)C(O)=O)c1cc2OCOc2c(OC)c1
Show InChI InChI=1S/C30H46N2O6/c1-7-10-13-31(14-11-8-2)26(33)19-32-18-22(21-15-24(36-6)28-25(16-21)37-20-38-28)27(29(34)35)23(32)17-30(4,5)12-9-3/h9,12,15-16,22-23,27H,7-8,10-11,13-14,17-20H2,1-6H3,(H,34,35)/b12-9-/t22-,23+,27-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.290n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Tested for binding affinity for human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from chinese hamster ovary cells(CHO)


J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)
BDBM50066374
PNG
((2S,3R,4S)-1-Dibutylcarbamoylmethyl-2-((Z)-2,2-dim...)
Show SMILES CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1CC(C)(C)\C=C/C)C(O)=O)c1cc2OCOc2c(OC)c1
Show InChI InChI=1S/C30H46N2O6/c1-7-10-13-31(14-11-8-2)26(33)19-32-18-22(21-15-24(36-6)28-25(16-21)37-20-38-28)27(29(34)35)23(32)17-30(4,5)12-9-3/h9,12,15-16,22-23,27H,7-8,10-11,13-14,17-20H2,1-6H3,(H,34,35)/b12-9-/t22-,23+,27-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.410n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for endothelin A receptor by measuring its ability to displace [125I]-ET-1 from prolactin secreting rat pituitary cells(MMQ)


J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
More data for this
Ligand-Target Pair