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PubMed code 27318985

Compile data set for download or QSAR
Found 8 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 receptor type B


(Homo sapiens (Human))		BDBM50197953
PNG
(CHEMBL3980643)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O |r|
Show InChI InChI=1S/C109H160N26O31S5/c1-12-56(9)87(108(165)119-69(89(112)146)39-60-43-114-65-24-18-17-23-63(60)65)135-109(166)88(57(10)13-2)134-100(157)76(42-85(144)145)125-95(152)71(36-54(5)6)120-98(155)74(40-61-44-113-52-115-61)123-104(161)80-49-169-168-48-64(111)90(147)127-77(45-136)103(160)132-81-50-170-171-51-82(106(163)133-86(55(7)8)107(164)126-73(38-59-26-28-62(139)29-27-59)96(153)122-72(97(154)131-80)37-58-21-15-14-16-22-58)130-92(149)67(30-31-83(140)141)117-91(148)66(25-19-20-33-110)116-99(156)75(41-84(142)143)124-93(150)68(32-34-167-11)118-94(151)70(35-53(3)4)121-101(158)78(46-137)128-102(159)79(47-138)129-105(81)162/h14-18,21-24,26-29,43-44,52-57,64,66-82,86-88,114,136-139H,12-13,19-20,25,30-42,45-51,110-111H2,1-11H3,(H2,112,146)(H,113,115)(H,116,156)(H,117,148)(H,118,151)(H,119,165)(H,120,155)(H,121,158)(H,122,153)(H,123,161)(H,124,150)(H,125,152)(H,126,164)(H,127,147)(H,128,159)(H,129,162)(H,130,149)(H,131,154)(H,132,160)(H,133,163)(H,134,157)(H,135,166)(H,140,141)(H,142,143)(H,144,145)/t56-,57-,64-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,86-,87-,88-/m0/s1
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n/an/a 0.100n/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant ETB receptor expressed in CHOK1 cells assessed as induction of Ca2+ mobilization by fluorimetric method

Eur J Med Chem 121: 658-670 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.006
BindingDB Entry DOI: 10.7270/Q2T155MF
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50197955
PNG
(CHEMBL1515091)
Show SMILES [Na+].CCCC[C@@H](NC(=O)[C@@H](Cc1cn(C(=O)OC)c2ccccc12)NC(=O)[C@H](CC(C)(C)C)NC(=O)N1[C@@H](C)CCC[C@H]1C)C([O-])=O
Show InChI InChI=1S/C34H51N5O7/c1-8-9-16-25(31(42)43)35-29(40)26(18-23-20-38(33(45)46-7)28-17-11-10-15-24(23)28)36-30(41)27(19-34(4,5)6)37-32(44)39-21(2)13-12-14-22(39)3/h10-11,15,17,20-22,25-27H,8-9,12-14,16,18-19H2,1-7H3,(H,35,40)(H,36,41)(H,37,44)(H,42,43)/p-1/t21-,22+,25-,26-,27+/m1/s1
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n/an/a 0.410n/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Antagonist activity at ETB receptor in human BSMC assessed as inhibition of endothelin-1 or 3-mediated Ca2+ mobilization preincubated for 5 mins foll...

Eur J Med Chem 121: 658-670 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.006
BindingDB Entry DOI: 10.7270/Q2T155MF
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50197954
PNG
(CHEBI:2965 | CHEMBL314691)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(C)C
Show InChI InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)/t21-,22+,23+,24-,26+/m0/s1
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KEGG
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PubMed
n/an/a 0.620n/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Antagonist activity at ETA receptor in human SKNMC cells assessed as inhibition of endothelin-1-mediated Ca2+ mobilization by fura-2/AM dye-based spe...

Eur J Med Chem 121: 658-670 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.006
BindingDB Entry DOI: 10.7270/Q2T155MF
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50197953
PNG
(CHEMBL3980643)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O |r|
Show InChI InChI=1S/C109H160N26O31S5/c1-12-56(9)87(108(165)119-69(89(112)146)39-60-43-114-65-24-18-17-23-63(60)65)135-109(166)88(57(10)13-2)134-100(157)76(42-85(144)145)125-95(152)71(36-54(5)6)120-98(155)74(40-61-44-113-52-115-61)123-104(161)80-49-169-168-48-64(111)90(147)127-77(45-136)103(160)132-81-50-170-171-51-82(106(163)133-86(55(7)8)107(164)126-73(38-59-26-28-62(139)29-27-59)96(153)122-72(97(154)131-80)37-58-21-15-14-16-22-58)130-92(149)67(30-31-83(140)141)117-91(148)66(25-19-20-33-110)116-99(156)75(41-84(142)143)124-93(150)68(32-34-167-11)118-94(151)70(35-53(3)4)121-101(158)78(46-137)128-102(159)79(47-138)129-105(81)162/h14-18,21-24,26-29,43-44,52-57,64,66-82,86-88,114,136-139H,12-13,19-20,25,30-42,45-51,110-111H2,1-11H3,(H2,112,146)(H,113,115)(H,116,156)(H,117,148)(H,118,151)(H,119,165)(H,120,155)(H,121,158)(H,122,153)(H,123,161)(H,124,150)(H,125,152)(H,126,164)(H,127,147)(H,128,159)(H,129,162)(H,130,149)(H,131,154)(H,132,160)(H,133,163)(H,134,157)(H,135,166)(H,140,141)(H,142,143)(H,144,145)/t56-,57-,64-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,86-,87-,88-/m0/s1
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n/an/a 0.670n/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Agonist activity at ETA receptor in human SKNMC cells assessed as induction of Ca2+ mobilization by fluorimetric method

Eur J Med Chem 121: 658-670 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.006
BindingDB Entry DOI: 10.7270/Q2T155MF
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50061101
PNG
(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Show SMILES COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)nc(nc1OCCO)-c1ncccn1
Show InChI InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)
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n/an/a 4.70n/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Binding affinity to human ETA receptor

Eur J Med Chem 121: 658-670 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.006
BindingDB Entry DOI: 10.7270/Q2T155MF
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50197957
PNG
(CHEMBL3891334)
Show SMILES COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cc2)C(F)(C(F)(F)F)C(F)(F)F)nc(nc1OCCO)-c1ncccn1
Show InChI InChI=1S/C26H20F7N5O6S/c1-42-17-5-2-3-6-18(17)44-19-20(36-22(21-34-11-4-12-35-21)37-23(19)43-14-13-39)38-45(40,41)16-9-7-15(8-10-16)24(27,25(28,29)30)26(31,32)33/h2-12,39H,13-14H2,1H3,(H,36,37,38)
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n/an/a 75n/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Agonist activity at ETA receptor in human SKNMC cells assessed as induction of Ca2+ mobilization by fluorimetric method

Eur J Med Chem 121: 658-670 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.006
BindingDB Entry DOI: 10.7270/Q2T155MF
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50061101
PNG
(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Show SMILES COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)nc(nc1OCCO)-c1ncccn1
Show InChI InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)
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n/an/a 95n/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Binding affinity to human ETB receptor

Eur J Med Chem 121: 658-670 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.006
BindingDB Entry DOI: 10.7270/Q2T155MF
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50197956
PNG
(CHEMBL3918612)
Show SMILES COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cc2)C(OC)(C(F)(F)F)C(F)(F)F)nc(nc1OCCO)-c1ncccn1
Show InChI InChI=1S/C27H23F6N5O7S/c1-42-18-6-3-4-7-19(18)45-20-21(36-23(22-34-12-5-13-35-22)37-24(20)44-15-14-39)38-46(40,41)17-10-8-16(9-11-17)25(43-2,26(28,29)30)27(31,32)33/h3-13,39H,14-15H2,1-2H3,(H,36,37,38)
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n/an/a 6.93E+5n/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Agonist activity at ETA receptor in human SKNMC cells assessed as induction of Ca2+ mobilization by fluorimetric method

Eur J Med Chem 121: 658-670 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.006
BindingDB Entry DOI: 10.7270/Q2T155MF
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%