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Articleid 50030210

Compile data set for download or QSAR
Found 10 hits of Enzyme Inhibition Constant Data   
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))		BDBM50292475
PNG
(CHEMBL510130 | hypophyllanthin)
Show SMILES COC[C@@H]1Cc2cc(OC)c3OCOc3c2[C@@H]([C@H]1COC)c1ccc(OC)c(OC)c1 |r|
Show InChI InChI=1S/C24H30O7/c1-25-11-16-8-15-10-20(29-5)23-24(31-13-30-23)22(15)21(17(16)12-26-2)14-6-7-18(27-3)19(9-14)28-4/h6-7,9-10,16-17,21H,8,11-13H2,1-5H3/t16-,17-,21+/m0/s1
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n/an/a 4.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]endothelin-1 from human recombinant ETA receptor expressed in CHO cells

J Nat Prod 58: 1515-1520 (1995)


Article DOI: 10.1021/np50124a006
BindingDB Entry DOI: 10.7270/Q2ST7PV5
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50292476
PNG
(CHEMBL453822 | nirtetralin)
Show SMILES COC[C@@H]1Cc2cc3OCOc3c(OC)c2[C@@H]([C@H]1COC)c1ccc(OC)c(OC)c1 |r|
Show InChI InChI=1S/C24H30O7/c1-25-11-16-8-15-10-20-23(31-13-30-20)24(29-5)22(15)21(17(16)12-26-2)14-6-7-18(27-3)19(9-14)28-4/h6-7,9-10,16-17,21H,8,11-13H2,1-5H3/t16-,17-,21+/m0/s1
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n/an/a 7.50E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]endothelin-1 from human recombinant ETA receptor expressed in CHO cells

J Nat Prod 58: 1515-1520 (1995)


Article DOI: 10.1021/np50124a006
BindingDB Entry DOI: 10.7270/Q2ST7PV5
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50292478
PNG
((2S,4S)-5,8-dimethoxy-6-methyl-4-phenyl-1,2,3,4-te...)
Show SMILES COc1cc(C)c(OC)c2[C@@H](C[C@@H](Cc12)C(O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C20H22O4/c1-12-9-17(23-2)16-11-14(20(21)22)10-15(18(16)19(12)24-3)13-7-5-4-6-8-13/h4-9,14-15H,10-11H2,1-3H3,(H,21,22)/t14-,15-/m0/s1
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n/an/a 1.60E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]endothelin-1 from human recombinant ETA receptor expressed in CHO cells

J Nat Prod 58: 1515-1520 (1995)


Article DOI: 10.1021/np50124a006
BindingDB Entry DOI: 10.7270/Q2ST7PV5
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50292476
PNG
(CHEMBL453822 | nirtetralin)
Show SMILES COC[C@@H]1Cc2cc3OCOc3c(OC)c2[C@@H]([C@H]1COC)c1ccc(OC)c(OC)c1 |r|
Show InChI InChI=1S/C24H30O7/c1-25-11-16-8-15-10-20-23(31-13-30-20)24(29-5)22(15)21(17(16)12-26-2)14-6-7-18(27-3)19(9-14)28-4/h6-7,9-10,16-17,21H,8,11-13H2,1-5H3/t16-,17-,21+/m0/s1
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n/an/a 4.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]endothelin-1 from ETA receptor in rat A10 cells by scintillation counting

J Nat Prod 58: 1515-1520 (1995)


Article DOI: 10.1021/np50124a006
BindingDB Entry DOI: 10.7270/Q2ST7PV5
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50292475
PNG
(CHEMBL510130 | hypophyllanthin)
Show SMILES COC[C@@H]1Cc2cc(OC)c3OCOc3c2[C@@H]([C@H]1COC)c1ccc(OC)c(OC)c1 |r|
Show InChI InChI=1S/C24H30O7/c1-25-11-16-8-15-10-20(29-5)23-24(31-13-30-23)22(15)21(17(16)12-26-2)14-6-7-18(27-3)19(9-14)28-4/h6-7,9-10,16-17,21H,8,11-13H2,1-5H3/t16-,17-,21+/m0/s1
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n/an/a>5.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]endothelin-1 from human recombinant ETB receptor expressed in CHO cells

J Nat Prod 58: 1515-1520 (1995)


Article DOI: 10.1021/np50124a006
BindingDB Entry DOI: 10.7270/Q2ST7PV5
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50292477
PNG
(CHEMBL453568 | phyllanthin)
Show SMILES COC[C@H](Cc1ccc(OC)c(OC)c1)[C@H](COC)Cc1ccc(OC)c(OC)c1 |r|
Show InChI InChI=1S/C24H34O6/c1-25-15-19(11-17-7-9-21(27-3)23(13-17)29-5)20(16-26-2)12-18-8-10-22(28-4)24(14-18)30-6/h7-10,13-14,19-20H,11-12,15-16H2,1-6H3/t19-,20-/m0/s1
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n/an/a>5.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]endothelin-1 from human recombinant ETB receptor expressed in CHO cells

J Nat Prod 58: 1515-1520 (1995)


Article DOI: 10.1021/np50124a006
BindingDB Entry DOI: 10.7270/Q2ST7PV5
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50292476
PNG
(CHEMBL453822 | nirtetralin)
Show SMILES COC[C@@H]1Cc2cc3OCOc3c(OC)c2[C@@H]([C@H]1COC)c1ccc(OC)c(OC)c1 |r|
Show InChI InChI=1S/C24H30O7/c1-25-11-16-8-15-10-20-23(31-13-30-20)24(29-5)22(15)21(17(16)12-26-2)14-6-7-18(27-3)19(9-14)28-4/h6-7,9-10,16-17,21H,8,11-13H2,1-5H3/t16-,17-,21+/m0/s1
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n/an/a>5.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]endothelin-1 from human recombinant ETB receptor expressed in CHO cells

J Nat Prod 58: 1515-1520 (1995)


Article DOI: 10.1021/np50124a006
BindingDB Entry DOI: 10.7270/Q2ST7PV5
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50292475
PNG
(CHEMBL510130 | hypophyllanthin)
Show SMILES COC[C@@H]1Cc2cc(OC)c3OCOc3c2[C@@H]([C@H]1COC)c1ccc(OC)c(OC)c1 |r|
Show InChI InChI=1S/C24H30O7/c1-25-11-16-8-15-10-20(29-5)23-24(31-13-30-23)22(15)21(17(16)12-26-2)14-6-7-18(27-3)19(9-14)28-4/h6-7,9-10,16-17,21H,8,11-13H2,1-5H3/t16-,17-,21+/m0/s1
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n/an/a 5.80E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]endothelin-1 from ETA receptor in rat A10 cells by scintillation counting

J Nat Prod 58: 1515-1520 (1995)


Article DOI: 10.1021/np50124a006
BindingDB Entry DOI: 10.7270/Q2ST7PV5
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50292477
PNG
(CHEMBL453568 | phyllanthin)
Show SMILES COC[C@H](Cc1ccc(OC)c(OC)c1)[C@H](COC)Cc1ccc(OC)c(OC)c1 |r|
Show InChI InChI=1S/C24H34O6/c1-25-15-19(11-17-7-9-21(27-3)23(13-17)29-5)20(16-26-2)12-18-8-10-22(28-4)24(14-18)30-6/h7-10,13-14,19-20H,11-12,15-16H2,1-6H3/t19-,20-/m0/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]endothelin-1 from human recombinant ETA receptor expressed in CHO cells

J Nat Prod 58: 1515-1520 (1995)


Article DOI: 10.1021/np50124a006
BindingDB Entry DOI: 10.7270/Q2ST7PV5
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50292477
PNG
(CHEMBL453568 | phyllanthin)
Show SMILES COC[C@H](Cc1ccc(OC)c(OC)c1)[C@H](COC)Cc1ccc(OC)c(OC)c1 |r|
Show InChI InChI=1S/C24H34O6/c1-25-15-19(11-17-7-9-21(27-3)23(13-17)29-5)20(16-26-2)12-18-8-10-22(28-4)24(14-18)30-6/h7-10,13-14,19-20H,11-12,15-16H2,1-6H3/t19-,20-/m0/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]endothelin-1 from ETA receptor in rat A10 cells by scintillation counting

J Nat Prod 58: 1515-1520 (1995)


Article DOI: 10.1021/np50124a006
BindingDB Entry DOI: 10.7270/Q2ST7PV5
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%