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Compile Data Set for Download or QSAR

Found 59 hits with Last Name = 'akima' and Initial = 'm'   
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 ET-B


(Bos taurus)
BDBM50043326
PNG
(CHEMBL438733 | c(Cys-Ser-Cys)-Ser-Ser-Leu-Met-Asp-...)
Show SMILES CC[C@H](C)[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](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)NC(=O)[C@H]2CSSC[C@@H](N)C(=O)N[C@@H](CO)C(=O)N2)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(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C109H159N25O32S5/c1-12-56(9)87(107(163)125-76(109(165)166)39-60-43-113-65-24-18-17-23-63(60)65)134-108(164)88(57(10)13-2)133-99(155)75(42-85(143)144)123-94(150)70(36-54(5)6)118-97(153)73(40-61-44-112-52-114-61)121-103(159)80-50-170-171-51-82(105(161)132-86(55(7)8)106(162)124-72(38-59-26-28-62(138)29-27-59)95(151)120-71(96(152)130-80)37-58-21-15-14-16-22-58)129-91(147)67(30-31-83(139)140)116-90(146)66(25-19-20-33-110)115-98(154)74(41-84(141)142)122-92(148)68(32-34-167-11)117-93(149)69(35-53(3)4)119-100(156)78(46-136)127-101(157)79(47-137)128-104(160)81-49-169-168-48-64(111)89(145)126-77(45-135)102(158)131-81/h14-18,21-24,26-29,43-44,52-57,64,66-82,86-88,113,135-138H,12-13,19-20,25,30-42,45-51,110-111H2,1-11H3,(H,112,114)(H,115,154)(H,116,146)(H,117,149)(H,118,153)(H,119,156)(H,120,151)(H,121,159)(H,122,148)(H,123,150)(H,124,162)(H,125,163)(H,126,145)(H,127,157)(H,128,160)(H,129,147)(H,130,152)(H,131,158)(H,132,161)(H,133,155)(H,134,164)(H,139,140)(H,141,142)(H,143,144)(H,165,166)/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 0.0930n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Tested for the competitive binding versus [125I]- ET-1 determined in bovine cerebrum membrane for Endothelin B receptor


J Med Chem 36: 4087-93 (1994)


Article DOI: 10.1021/jm00077a013
BindingDB Entry DOI: 10.7270/Q2FT8MPC
More data for this
Ligand-Target Pair
Endothelin receptor ET-B


(Bos taurus)
BDBM50000558
PNG
(CHEMBL437472 | ET-1 | Endothelin -1 | Endothelin 1...)
Show SMILES CC[C@H](C)[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(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C109H159N25O32S5/c1-12-56(9)87(107(163)125-76(109(165)166)39-60-43-113-65-24-18-17-23-63(60)65)134-108(164)88(57(10)13-2)133-99(155)75(42-85(143)144)123-94(150)70(36-54(5)6)118-97(153)73(40-61-44-112-52-114-61)121-103(159)80-49-169-168-48-64(111)89(145)126-77(45-135)102(158)131-81-50-170-171-51-82(105(161)132-86(55(7)8)106(162)124-72(38-59-26-28-62(138)29-27-59)95(151)120-71(96(152)130-80)37-58-21-15-14-16-22-58)129-91(147)67(30-31-83(139)140)116-90(146)66(25-19-20-33-110)115-98(154)74(41-84(141)142)122-92(148)68(32-34-167-11)117-93(149)69(35-53(3)4)119-100(156)78(46-136)127-101(157)79(47-137)128-104(81)160/h14-18,21-24,26-29,43-44,52-57,64,66-82,86-88,113,135-138H,12-13,19-20,25,30-42,45-51,110-111H2,1-11H3,(H,112,114)(H,115,154)(H,116,146)(H,117,149)(H,118,153)(H,119,156)(H,120,151)(H,121,159)(H,122,148)(H,123,150)(H,124,162)(H,125,163)(H,126,145)(H,127,157)(H,128,160)(H,129,147)(H,130,152)(H,131,158)(H,132,161)(H,133,155)(H,134,164)(H,139,140)(H,141,142)(H,143,144)(H,165,166)/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 0.120n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Tested for the competitive binding versus [125I]- ET-1 determined in bovine cerebrum membrane for Endothelin B receptor


J Med Chem 36: 4087-93 (1994)


Article DOI: 10.1021/jm00077a013
BindingDB Entry DOI: 10.7270/Q2FT8MPC
More data for this
Ligand-Target Pair
Endothelin receptor ET-A


(Sus scrofa)
BDBM50000558
PNG
(CHEMBL437472 | ET-1 | Endothelin -1 | Endothelin 1...)
Show SMILES CC[C@H](C)[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(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C109H159N25O32S5/c1-12-56(9)87(107(163)125-76(109(165)166)39-60-43-113-65-24-18-17-23-63(60)65)134-108(164)88(57(10)13-2)133-99(155)75(42-85(143)144)123-94(150)70(36-54(5)6)118-97(153)73(40-61-44-112-52-114-61)121-103(159)80-49-169-168-48-64(111)89(145)126-77(45-135)102(158)131-81-50-170-171-51-82(105(161)132-86(55(7)8)106(162)124-72(38-59-26-28-62(138)29-27-59)95(151)120-71(96(152)130-80)37-58-21-15-14-16-22-58)129-91(147)67(30-31-83(139)140)116-90(146)66(25-19-20-33-110)115-98(154)74(41-84(141)142)122-92(148)68(32-34-167-11)117-93(149)69(35-53(3)4)119-100(156)78(46-136)127-101(157)79(47-137)128-104(81)160/h14-18,21-24,26-29,43-44,52-57,64,66-82,86-88,113,135-138H,12-13,19-20,25,30-42,45-51,110-111H2,1-11H3,(H,112,114)(H,115,154)(H,116,146)(H,117,149)(H,118,153)(H,119,156)(H,120,151)(H,121,159)(H,122,148)(H,123,150)(H,124,162)(H,125,163)(H,126,145)(H,127,157)(H,128,160)(H,129,147)(H,130,152)(H,131,158)(H,132,161)(H,133,155)(H,134,164)(H,139,140)(H,141,142)(H,143,144)(H,165,166)/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 0.150n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Tested for the competitive binding versus [125I]- ET-1 determined in porcine cardiac ventricular membrane for Endothelin A receptor


J Med Chem 36: 4087-93 (1994)


Article DOI: 10.1021/jm00077a013
BindingDB Entry DOI: 10.7270/Q2FT8MPC
More data for this
Ligand-Target Pair
Endothelin receptor ET-B


(Bos taurus)
BDBM50368776
PNG
(CHEMBL1790962)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](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)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C109H161N25O31S5/c1-13-57(10)87(107(162)125-77(109(164)165)40-61-43-113-66-24-18-17-23-64(61)66)133-98(153)72(37-55(6)7)123-108(163)88(58(11)138)134-99(154)71(36-54(4)5)118-96(151)75(41-62-44-112-52-114-62)121-103(158)81-49-168-167-48-65(111)89(144)126-78(45-135)102(157)131-82-50-169-170-51-83(105(160)132-86(56(8)9)106(161)124-74(39-60-26-28-63(139)29-27-60)94(149)120-73(95(150)130-81)38-59-21-15-14-16-22-59)129-91(146)68(30-31-84(140)141)116-90(145)67(25-19-20-33-110)115-97(152)76(42-85(142)143)122-92(147)69(32-34-166-12)117-93(148)70(35-53(2)3)119-100(155)79(46-136)127-101(156)80(47-137)128-104(82)159/h14-18,21-24,26-29,43-44,52-58,65,67-83,86-88,113,135-139H,13,19-20,25,30-42,45-51,110-111H2,1-12H3,(H,112,114)(H,115,152)(H,116,145)(H,117,148)(H,118,151)(H,119,155)(H,120,149)(H,121,158)(H,122,147)(H,123,163)(H,124,161)(H,125,162)(H,126,144)(H,127,156)(H,128,159)(H,129,146)(H,130,150)(H,131,157)(H,132,160)(H,133,153)(H,134,154)(H,140,141)(H,142,143)(H,164,165)/t57-,58-,65+,67+,68-,69+,70?,71-,72-,73-,74+,75-,76-,77-,78-,79+,80-,81-,82+,83+,86-,87-,88-/m0/s1
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n/an/a 0.170n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Tested for the competitive binding versus [125I]- ET-1 determined in bovine cerebrum membrane for Endothelin B receptor


J Med Chem 36: 4087-93 (1994)


Article DOI: 10.1021/jm00077a013
BindingDB Entry DOI: 10.7270/Q2FT8MPC
More data for this
Ligand-Target Pair
Endothelin receptor ET-B


(Bos taurus)
BDBM50043322
PNG
(CHEMBL427748 | c(Cys-Ser-c(Cys-Ser-Ser-Leu-Met-Asp...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)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(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C109H159N25O32S5/c1-12-57(10)88(108(164)126-77(109(165)166)39-60-43-113-65-23-17-16-22-63(60)65)134-100(156)71(36-55(6)7)119-99(155)76(42-86(143)144)124-94(150)70(35-54(4)5)118-97(153)74(40-61-44-112-52-114-61)122-104(160)81-49-169-168-48-64(111)89(145)127-78(45-135)103(159)132-82-50-170-171-51-83(106(162)133-87(56(8)9)107(163)125-73(38-59-25-27-62(138)28-26-59)95(151)121-72(96(152)131-81)37-58-20-14-13-15-21-58)130-91(147)67(29-30-84(139)140)116-90(146)66(24-18-19-32-110)115-98(154)75(41-85(141)142)123-92(148)68(31-33-167-11)117-93(149)69(34-53(2)3)120-101(157)79(46-136)128-102(158)80(47-137)129-105(82)161/h13-17,20-23,25-28,43-44,52-57,64,66-83,87-88,113,135-138H,12,18-19,24,29-42,45-51,110-111H2,1-11H3,(H,112,114)(H,115,154)(H,116,146)(H,117,149)(H,118,153)(H,119,155)(H,120,157)(H,121,151)(H,122,160)(H,123,148)(H,124,150)(H,125,163)(H,126,164)(H,127,145)(H,128,158)(H,129,161)(H,130,147)(H,131,152)(H,132,159)(H,133,162)(H,134,156)(H,139,140)(H,141,142)(H,143,144)(H,165,166)/t57-,64+,66+,67-,68+,69-,70-,71-,72-,73+,74-,75-,76-,77-,78-,79+,80-,81-,82+,83+,87-,88-/m0/s1
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n/an/a 0.170n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Tested for the competitive binding versus [125I]- ET-1 determined in bovine cerebrum membrane for Endothelin B receptor


J Med Chem 36: 4087-93 (1994)


Article DOI: 10.1021/jm00077a013
BindingDB Entry DOI: 10.7270/Q2FT8MPC
More data for this
Ligand-Target Pair
Endothelin receptor ET-A


(Sus scrofa)
BDBM50368773
PNG
(CHEMBL1790959)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](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)O)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C108H159N25O31S5/c1-13-56(10)86(106(161)123-75(108(163)164)39-60-42-112-65-24-18-17-23-63(60)65)132-105(160)85(55(8)9)131-107(162)87(57(11)137)133-97(152)70(36-53(4)5)117-95(150)73(40-61-43-111-51-113-61)120-101(156)79-48-167-166-47-64(110)88(143)124-76(44-134)100(155)129-80-49-168-169-50-81(103(158)130-84(54(6)7)104(159)122-72(38-59-26-28-62(138)29-27-59)93(148)119-71(94(149)128-79)37-58-21-15-14-16-22-58)127-90(145)67(30-31-82(139)140)115-89(144)66(25-19-20-33-109)114-96(151)74(41-83(141)142)121-91(146)68(32-34-165-12)116-92(147)69(35-52(2)3)118-98(153)77(45-135)125-99(154)78(46-136)126-102(80)157/h14-18,21-24,26-29,42-43,51-57,64,66-81,84-87,112,134-138H,13,19-20,25,30-41,44-50,109-110H2,1-12H3,(H,111,113)(H,114,151)(H,115,144)(H,116,147)(H,117,150)(H,118,153)(H,119,148)(H,120,156)(H,121,146)(H,122,159)(H,123,161)(H,124,143)(H,125,154)(H,126,157)(H,127,145)(H,128,149)(H,129,155)(H,130,158)(H,131,162)(H,132,160)(H,133,152)(H,139,140)(H,141,142)(H,163,164)/t56-,57+,64+,66+,67-,68+,69-,70-,71-,72+,73-,74-,75-,76-,77+,78-,79-,80+,81+,84-,85-,86-,87-/m0/s1
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n/an/a 0.180n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Tested for the competitive binding versus [125I]- ET-1 determined in porcine cardiac ventricular membrane for Endothelin A receptor


J Med Chem 36: 4087-93 (1994)


Article DOI: 10.1021/jm00077a013
BindingDB Entry DOI: 10.7270/Q2FT8MPC
More data for this
Ligand-Target Pair
Endothelin receptor ET-A


(Sus scrofa)
BDBM50368774
PNG
(CHEMBL1790963)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](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)O)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C109H161N25O31S5/c1-13-56(9)86(106(161)124-76(109(164)165)40-61-43-113-66-25-19-18-24-64(61)66)132-107(162)87(57(10)14-2)133-108(163)88(58(11)138)134-98(153)71(37-54(5)6)118-96(151)74(41-62-44-112-52-114-62)121-102(157)80-49-168-167-48-65(111)89(144)125-77(45-135)101(156)130-81-50-169-170-51-82(104(159)131-85(55(7)8)105(160)123-73(39-60-27-29-63(139)30-28-60)94(149)120-72(95(150)129-80)38-59-22-16-15-17-23-59)128-91(146)68(31-32-83(140)141)116-90(145)67(26-20-21-34-110)115-97(152)75(42-84(142)143)122-92(147)69(33-35-166-12)117-93(148)70(36-53(3)4)119-99(154)78(46-136)126-100(155)79(47-137)127-103(81)158/h15-19,22-25,27-30,43-44,52-58,65,67-82,85-88,113,135-139H,13-14,20-21,26,31-42,45-51,110-111H2,1-12H3,(H,112,114)(H,115,152)(H,116,145)(H,117,148)(H,118,151)(H,119,154)(H,120,149)(H,121,157)(H,122,147)(H,123,160)(H,124,161)(H,125,144)(H,126,155)(H,127,158)(H,128,146)(H,129,150)(H,130,156)(H,131,159)(H,132,162)(H,133,163)(H,134,153)(H,140,141)(H,142,143)(H,164,165)/t56-,57-,58+,65+,67+,68-,69+,70-,71-,72-,73+,74-,75-,76-,77-,78+,79-,80-,81+,82+,85-,86-,87-,88-/m0/s1
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n/an/a 0.190n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Tested for the competitive binding versus [125I]- ET-1 determined in porcine cardiac ventricular membrane for Endothelin A receptor


J Med Chem 36: 4087-93 (1994)


Article DOI: 10.1021/jm00077a013
BindingDB Entry DOI: 10.7270/Q2FT8MPC
More data for this
Ligand-Target Pair
Endothelin receptor ET-A


(Sus scrofa)
BDBM50368775
PNG
(CHEMBL1790960)
Show SMILES CCC[C@H](NC(=O)[C@@H](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)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C108H159N25O31S5/c1-12-21-66(92(147)132-86(56(9)13-2)106(161)124-76(108(163)164)40-60-43-112-65-25-18-17-24-63(60)65)117-107(162)87(57(10)137)133-98(153)71(37-54(5)6)118-96(151)74(41-61-44-111-52-113-61)121-102(157)80-49-167-166-48-64(110)88(143)125-77(45-134)101(156)130-81-50-168-169-51-82(104(159)131-85(55(7)8)105(160)123-73(39-59-27-29-62(138)30-28-59)94(149)120-72(95(150)129-80)38-58-22-15-14-16-23-58)128-90(145)68(31-32-83(139)140)115-89(144)67(26-19-20-34-109)114-97(152)75(42-84(141)142)122-91(146)69(33-35-165-11)116-93(148)70(36-53(3)4)119-99(154)78(46-135)126-100(155)79(47-136)127-103(81)158/h14-18,22-25,27-30,43-44,52-57,64,66-82,85-87,112,134-138H,12-13,19-21,26,31-42,45-51,109-110H2,1-11H3,(H,111,113)(H,114,152)(H,115,144)(H,116,148)(H,117,162)(H,118,151)(H,119,154)(H,120,149)(H,121,157)(H,122,146)(H,123,160)(H,124,161)(H,125,143)(H,126,155)(H,127,158)(H,128,145)(H,129,150)(H,130,156)(H,131,159)(H,132,147)(H,133,153)(H,139,140)(H,141,142)(H,163,164)/t56-,57+,64+,66-,67+,68-,69+,70-,71-,72-,73+,74-,75-,76-,77-,78+,79-,80-,81+,82+,85-,86-,87-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Tested for the competitive binding versus [125I]- ET-1 determined in porcine cardiac ventricular membrane for Endothelin A receptor


J Med Chem 36: 4087-93 (1994)


Article DOI: 10.1021/jm00077a013
BindingDB Entry DOI: 10.7270/Q2FT8MPC
More data for this
Ligand-Target Pair
Endothelin receptor ET-B


(Bos taurus)
BDBM50368772
PNG
(CHEMBL2373291)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)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)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C112H165N25O31S5/c1-11-59(8)90(110(165)128-80(112(167)168)43-64-46-116-69-27-19-18-26-67(64)69)136-102(157)77(41-62-24-16-13-17-25-62)127-111(166)91(60(9)141)137-101(156)74(39-57(4)5)121-99(154)78(44-65-47-115-55-117-65)124-106(161)84-52-171-170-51-68(114)92(147)129-81(48-138)105(160)134-85-53-172-173-54-86(108(163)135-89(58(6)7)109(164)126-76(42-63-29-31-66(142)32-30-63)97(152)123-75(98(153)133-84)40-61-22-14-12-15-23-61)132-94(149)71(33-34-87(143)144)119-93(148)70(28-20-21-36-113)118-100(155)79(45-88(145)146)125-95(150)72(35-37-169-10)120-96(151)73(38-56(2)3)122-103(158)82(49-139)130-104(159)83(50-140)131-107(85)162/h12,14-15,18-19,22-23,26-27,29-32,46-47,55-60,62,68,70-86,89-91,116,138-142H,11,13,16-17,20-21,24-25,28,33-45,48-54,113-114H2,1-10H3,(H,115,117)(H,118,155)(H,119,148)(H,120,151)(H,121,154)(H,122,158)(H,123,152)(H,124,161)(H,125,150)(H,126,164)(H,127,166)(H,128,165)(H,129,147)(H,130,159)(H,131,162)(H,132,149)(H,133,153)(H,134,160)(H,135,163)(H,136,157)(H,137,156)(H,143,144)(H,145,146)(H,167,168)/t59-,60+,68+,70+,71-,72+,73-,74-,75-,76+,77-,78-,79?,80-,81-,82+,83-,84-,85+,86-,89-,90-,91-/m0/s1
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n/an/a 0.25n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Tested for the competitive binding versus [125I]- ET-1 determined in bovine cerebrum membrane for Endothelin B receptor


J Med Chem 36: 4087-93 (1994)


Article DOI: 10.1021/jm00077a013
BindingDB Entry DOI: 10.7270/Q2FT8MPC
More data for this
Ligand-Target Pair
Endothelin receptor ET-B


(Bos taurus)
BDBM50368774
PNG
(CHEMBL1790963)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](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)O)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C109H161N25O31S5/c1-13-56(9)86(106(161)124-76(109(164)165)40-61-43-113-66-25-19-18-24-64(61)66)132-107(162)87(57(10)14-2)133-108(163)88(58(11)138)134-98(153)71(37-54(5)6)118-96(151)74(41-62-44-112-52-114-62)121-102(157)80-49-168-167-48-65(111)89(144)125-77(45-135)101(156)130-81-50-169-170-51-82(104(159)131-85(55(7)8)105(160)123-73(39-60-27-29-63(139)30-28-60)94(149)120-72(95(150)129-80)38-59-22-16-15-17-23-59)128-91(146)68(31-32-83(140)141)116-90(145)67(26-20-21-34-110)115-97(152)75(42-84(142)143)122-92(147)69(33-35-166-12)117-93(148)70(36-53(3)4)119-99(154)78(46-136)126-100(155)79(47-137)127-103(81)158/h15-19,22-25,27-30,43-44,52-58,65,67-82,85-88,113,135-139H,13-14,20-21,26,31-42,45-51,110-111H2,1-12H3,(H,112,114)(H,115,152)(H,116,145)(H,117,148)(H,118,151)(H,119,154)(H,120,149)(H,121,157)(H,122,147)(H,123,160)(H,124,161)(H,125,144)(H,126,155)(H,127,158)(H,128,146)(H,129,150)(H,130,156)(H,131,159)(H,132,162)(H,133,163)(H,134,153)(H,140,141)(H,142,143)(H,164,165)/t56-,57-,58+,65+,67+,68-,69+,70-,71-,72-,73+,74-,75-,76-,77-,78+,79-,80-,81+,82+,85-,86-,87-,88-/m0/s1
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n/an/a 0.330n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Tested for the competitive binding versus [125I]- ET-1 determined in bovine cerebrum membrane for Endothelin B receptor


J Med Chem 36: 4087-93 (1994)


Article DOI: 10.1021/jm00077a013
BindingDB Entry DOI: 10.7270/Q2FT8MPC
More data for this
Ligand-Target Pair
Endothelin receptor ET-A


(Sus scrofa)
BDBM50368776
PNG
(CHEMBL1790962)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](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)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C109H161N25O31S5/c1-13-57(10)87(107(162)125-77(109(164)165)40-61-43-113-66-24-18-17-23-64(61)66)133-98(153)72(37-55(6)7)123-108(163)88(58(11)138)134-99(154)71(36-54(4)5)118-96(151)75(41-62-44-112-52-114-62)121-103(158)81-49-168-167-48-65(111)89(144)126-78(45-135)102(157)131-82-50-169-170-51-83(105(160)132-86(56(8)9)106(161)124-74(39-60-26-28-63(139)29-27-60)94(149)120-73(95(150)130-81)38-59-21-15-14-16-22-59)129-91(146)68(30-31-84(140)141)116-90(145)67(25-19-20-33-110)115-97(152)76(42-85(142)143)122-92(147)69(32-34-166-12)117-93(148)70(35-53(2)3)119-100(155)79(46-136)127-101(156)80(47-137)128-104(82)159/h14-18,21-24,26-29,43-44,52-58,65,67-83,86-88,113,135-139H,13,19-20,25,30-42,45-51,110-111H2,1-12H3,(H,112,114)(H,115,152)(H,116,145)(H,117,148)(H,118,151)(H,119,155)(H,120,149)(H,121,158)(H,122,147)(H,123,163)(H,124,161)(H,125,162)(H,126,144)(H,127,156)(H,128,159)(H,129,146)(H,130,150)(H,131,157)(H,132,160)(H,133,153)(H,134,154)(H,140,141)(H,142,143)(H,164,165)/t57-,58-,65+,67+,68-,69+,70?,71-,72-,73-,74+,75-,76-,77-,78-,79+,80-,81-,82+,83+,86-,87-,88-/m0/s1
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n/an/a 0.420n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Tested for the competitive binding versus [125I]- ET-1 determined in porcine cardiac ventricular membrane for Endothelin A receptor


J Med Chem 36: 4087-93 (1994)


Article DOI: 10.1021/jm00077a013
BindingDB Entry DOI: 10.7270/Q2FT8MPC
More data for this
Ligand-Target Pair
Endothelin receptor ET-B


(Bos taurus)
BDBM50368777
PNG
(CHEMBL2373292)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)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)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C110H163N25O31S5/c1-14-57(8)87(107(163)125-76(109(165)166)40-61-44-114-66-25-19-18-24-64(61)66)134-99(155)77(43-110(10,11)12)126-108(164)88(58(9)139)135-98(154)71(37-55(4)5)119-96(152)74(41-62-45-113-53-115-62)122-103(159)81-50-169-168-49-65(112)89(145)127-78(46-136)102(158)132-82-51-170-171-52-83(105(161)133-86(56(6)7)106(162)124-73(39-60-27-29-63(140)30-28-60)94(150)121-72(95(151)131-81)38-59-22-16-15-17-23-59)130-91(147)68(31-32-84(141)142)117-90(146)67(26-20-21-34-111)116-97(153)75(42-85(143)144)123-92(148)69(33-35-167-13)118-93(149)70(36-54(2)3)120-100(156)79(47-137)128-101(157)80(48-138)129-104(82)160/h15-19,22-25,27-30,44-45,53-58,65,67-83,86-88,114,136-140H,14,20-21,26,31-43,46-52,111-112H2,1-13H3,(H,113,115)(H,116,153)(H,117,146)(H,118,149)(H,119,152)(H,120,156)(H,121,150)(H,122,159)(H,123,148)(H,124,162)(H,125,163)(H,126,164)(H,127,145)(H,128,157)(H,129,160)(H,130,147)(H,131,151)(H,132,158)(H,133,161)(H,134,155)(H,135,154)(H,141,142)(H,143,144)(H,165,166)/t57-,58+,65+,67+,68-,69+,70?,71-,72-,73+,74-,75-,76-,77-,78-,79+,80-,81-,82+,83+,86-,87-,88-/m0/s1
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Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Tested for the competitive binding versus [125I]- ET-1 determined in bovine cerebrum membrane for Endothelin B receptor


J Med Chem 36: 4087-93 (1994)


Article DOI: 10.1021/jm00077a013
BindingDB Entry DOI: 10.7270/Q2FT8MPC
More data for this
Ligand-Target Pair
Endothelin receptor ET-B


(Bos taurus)
BDBM50043324
PNG
(CHEMBL411171 | c(Cys-Ser-c(Cys-Ser-Ser-Leu-Met-Asp...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)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(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C111H165N25O30S5/c1-14-59(11)89(109(163)127-79(111(165)166)42-63-45-115-68-26-20-19-25-66(63)68)136-110(164)90(60(12)15-2)135-101(155)74(39-57(7)8)121-96(150)73(38-56(5)6)120-99(153)77(43-64-46-114-54-116-64)124-105(159)83-51-169-168-50-67(113)91(145)128-80(47-137)104(158)133-84-52-170-171-53-85(107(161)134-88(58(9)10)108(162)126-76(41-62-28-30-65(140)31-29-62)97(151)123-75(98(152)132-83)40-61-23-17-16-18-24-61)131-93(147)70(32-33-86(141)142)118-92(146)69(27-21-22-35-112)117-100(154)78(44-87(143)144)125-94(148)71(34-36-167-13)119-95(149)72(37-55(3)4)122-102(156)81(48-138)129-103(157)82(49-139)130-106(84)160/h16-20,23-26,28-31,45-46,54-60,67,69-85,88-90,115,137-140H,14-15,21-22,27,32-44,47-53,112-113H2,1-13H3,(H,114,116)(H,117,154)(H,118,146)(H,119,149)(H,120,153)(H,121,150)(H,122,156)(H,123,151)(H,124,159)(H,125,148)(H,126,162)(H,127,163)(H,128,145)(H,129,157)(H,130,160)(H,131,147)(H,132,152)(H,133,158)(H,134,161)(H,135,155)(H,136,164)(H,141,142)(H,143,144)(H,165,166)/t59-,60-,67+,69+,70-,71+,72-,73-,74-,75-,76+,77-,78-,79-,80-,81+,82-,83-,84+,85+,88-,89-,90-/m0/s1
PDB

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n/an/a 0.450n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Tested for the competitive binding versus [125I]- ET-1 determined in bovine cerebrum membrane for Endothelin B receptor


J Med Chem 36: 4087-93 (1994)


Article DOI: 10.1021/jm00077a013
BindingDB Entry DOI: 10.7270/Q2FT8MPC
More data for this
Ligand-Target Pair
Endothelin receptor ET-A


(Sus scrofa)
BDBM50368777
PNG
(CHEMBL2373292)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)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)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C110H163N25O31S5/c1-14-57(8)87(107(163)125-76(109(165)166)40-61-44-114-66-25-19-18-24-64(61)66)134-99(155)77(43-110(10,11)12)126-108(164)88(58(9)139)135-98(154)71(37-55(4)5)119-96(152)74(41-62-45-113-53-115-62)122-103(159)81-50-169-168-49-65(112)89(145)127-78(46-136)102(158)132-82-51-170-171-52-83(105(161)133-86(56(6)7)106(162)124-73(39-60-27-29-63(140)30-28-60)94(150)121-72(95(151)131-81)38-59-22-16-15-17-23-59)130-91(147)68(31-32-84(141)142)117-90(146)67(26-20-21-34-111)116-97(153)75(42-85(143)144)123-92(148)69(33-35-167-13)118-93(149)70(36-54(2)3)120-100(156)79(47-137)128-101(157)80(48-138)129-104(82)160/h15-19,22-25,27-30,44-45,53-58,65,67-83,86-88,114,136-140H,14,20-21,26,31-43,46-52,111-112H2,1-13H3,(H,113,115)(H,116,153)(H,117,146)(H,118,149)(H,119,152)(H,120,156)(H,121,150)(H,122,159)(H,123,148)(H,124,162)(H,125,163)(H,126,164)(H,127,145)(H,128,157)(H,129,160)(H,130,147)(H,131,151)(H,132,158)(H,133,161)(H,134,155)(H,135,154)(H,141,142)(H,143,144)(H,165,166)/t57-,58+,65+,67+,68-,69+,70?,71-,72-,73+,74-,75-,76-,77-,78-,79+,80-,81-,82+,83+,86-,87-,88-/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Tested for the competitive binding versus [125I]- ET-1 determined in porcine cardiac ventricular membrane for Endothelin A receptor


J Med Chem 36: 4087-93 (1994)


Article DOI: 10.1021/jm00077a013
BindingDB Entry DOI: 10.7270/Q2FT8MPC
More data for this
Ligand-Target Pair
Endothelin receptor ET-A


(Sus scrofa)
BDBM50368772
PNG
(CHEMBL2373291)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)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)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C112H165N25O31S5/c1-11-59(8)90(110(165)128-80(112(167)168)43-64-46-116-69-27-19-18-26-67(64)69)136-102(157)77(41-62-24-16-13-17-25-62)127-111(166)91(60(9)141)137-101(156)74(39-57(4)5)121-99(154)78(44-65-47-115-55-117-65)124-106(161)84-52-171-170-51-68(114)92(147)129-81(48-138)105(160)134-85-53-172-173-54-86(108(163)135-89(58(6)7)109(164)126-76(42-63-29-31-66(142)32-30-63)97(152)123-75(98(153)133-84)40-61-22-14-12-15-23-61)132-94(149)71(33-34-87(143)144)119-93(148)70(28-20-21-36-113)118-100(155)79(45-88(145)146)125-95(150)72(35-37-169-10)120-96(151)73(38-56(2)3)122-103(158)82(49-139)130-104(159)83(50-140)131-107(85)162/h12,14-15,18-19,22-23,26-27,29-32,46-47,55-60,62,68,70-86,89-91,116,138-142H,11,13,16-17,20-21,24-25,28,33-45,48-54,113-114H2,1-10H3,(H,115,117)(H,118,155)(H,119,148)(H,120,151)(H,121,154)(H,122,158)(H,123,152)(H,124,161)(H,125,150)(H,126,164)(H,127,166)(H,128,165)(H,129,147)(H,130,159)(H,131,162)(H,132,149)(H,133,153)(H,134,160)(H,135,163)(H,136,157)(H,137,156)(H,143,144)(H,145,146)(H,167,168)/t59-,60+,68+,70+,71-,72+,73-,74-,75-,76+,77-,78-,79?,80-,81-,82+,83-,84-,85+,86-,89-,90-,91-/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Tested for the competitive binding versus [125I]- ET-1 determined in porcine cardiac ventricular membrane for Endothelin A receptor


J Med Chem 36: 4087-93 (1994)


Article DOI: 10.1021/jm00077a013
BindingDB Entry DOI: 10.7270/Q2FT8MPC
More data for this
Ligand-Target Pair
Endothelin receptor ET-A


(Sus scrofa)
BDBM50043322
PNG
(CHEMBL427748 | c(Cys-Ser-c(Cys-Ser-Ser-Leu-Met-Asp...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)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(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C109H159N25O32S5/c1-12-57(10)88(108(164)126-77(109(165)166)39-60-43-113-65-23-17-16-22-63(60)65)134-100(156)71(36-55(6)7)119-99(155)76(42-86(143)144)124-94(150)70(35-54(4)5)118-97(153)74(40-61-44-112-52-114-61)122-104(160)81-49-169-168-48-64(111)89(145)127-78(45-135)103(159)132-82-50-170-171-51-83(106(162)133-87(56(8)9)107(163)125-73(38-59-25-27-62(138)28-26-59)95(151)121-72(96(152)131-81)37-58-20-14-13-15-21-58)130-91(147)67(29-30-84(139)140)116-90(146)66(24-18-19-32-110)115-98(154)75(41-85(141)142)123-92(148)68(31-33-167-11)117-93(149)69(34-53(2)3)120-101(157)79(46-136)128-102(158)80(47-137)129-105(82)161/h13-17,20-23,25-28,43-44,52-57,64,66-83,87-88,113,135-138H,12,18-19,24,29-42,45-51,110-111H2,1-11H3,(H,112,114)(H,115,154)(H,116,146)(H,117,149)(H,118,153)(H,119,155)(H,120,157)(H,121,151)(H,122,160)(H,123,148)(H,124,150)(H,125,163)(H,126,164)(H,127,145)(H,128,158)(H,129,161)(H,130,147)(H,131,152)(H,132,159)(H,133,162)(H,134,156)(H,139,140)(H,141,142)(H,143,144)(H,165,166)/t57-,64+,66+,67-,68+,69-,70-,71-,72-,73+,74-,75-,76-,77-,78-,79+,80-,81-,82+,83+,87-,88-/m0/s1
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n/an/a 0.75n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Tested for the competitive binding versus [125I]- ET-1 determined in porcine cardiac ventricular membrane for Endothelin A receptor


J Med Chem 36: 4087-93 (1994)


Article DOI: 10.1021/jm00077a013
BindingDB Entry DOI: 10.7270/Q2FT8MPC
More data for this
Ligand-Target Pair
Endothelin receptor ET-A


(Sus scrofa)
BDBM50043326
PNG
(CHEMBL438733 | c(Cys-Ser-Cys)-Ser-Ser-Leu-Met-Asp-...)
Show SMILES CC[C@H](C)[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](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)NC(=O)[C@H]2CSSC[C@@H](N)C(=O)N[C@@H](CO)C(=O)N2)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(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C109H159N25O32S5/c1-12-56(9)87(107(163)125-76(109(165)166)39-60-43-113-65-24-18-17-23-63(60)65)134-108(164)88(57(10)13-2)133-99(155)75(42-85(143)144)123-94(150)70(36-54(5)6)118-97(153)73(40-61-44-112-52-114-61)121-103(159)80-50-170-171-51-82(105(161)132-86(55(7)8)106(162)124-72(38-59-26-28-62(138)29-27-59)95(151)120-71(96(152)130-80)37-58-21-15-14-16-22-58)129-91(147)67(30-31-83(139)140)116-90(146)66(25-19-20-33-110)115-98(154)74(41-84(141)142)122-92(148)68(32-34-167-11)117-93(149)69(35-53(3)4)119-100(156)78(46-136)127-101(157)79(47-137)128-104(160)81-49-169-168-48-64(111)89(145)126-77(45-135)102(158)131-81/h14-18,21-24,26-29,43-44,52-57,64,66-82,86-88,113,135-138H,12-13,19-20,25,30-42,45-51,110-111H2,1-11H3,(H,112,114)(H,115,154)(H,116,146)(H,117,149)(H,118,153)(H,119,156)(H,120,151)(H,121,159)(H,122,148)(H,123,150)(H,124,162)(H,125,163)(H,126,145)(H,127,157)(H,128,160)(H,129,147)(H,130,152)(H,131,158)(H,132,161)(H,133,155)(H,134,164)(H,139,140)(H,141,142)(H,143,144)(H,165,166)/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 5.90n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Tested for the competitive binding versus [125I]- ET-1 determined in porcine cardiac ventricular membrane for Endothelin A receptor


J Med Chem 36: 4087-93 (1994)


Article DOI: 10.1021/jm00077a013
BindingDB Entry DOI: 10.7270/Q2FT8MPC
More data for this
Ligand-Target Pair
Endothelin receptor ET-A


(Sus scrofa)
BDBM50043324
PNG
(CHEMBL411171 | c(Cys-Ser-c(Cys-Ser-Ser-Leu-Met-Asp...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)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(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C111H165N25O30S5/c1-14-59(11)89(109(163)127-79(111(165)166)42-63-45-115-68-26-20-19-25-66(63)68)136-110(164)90(60(12)15-2)135-101(155)74(39-57(7)8)121-96(150)73(38-56(5)6)120-99(153)77(43-64-46-114-54-116-64)124-105(159)83-51-169-168-50-67(113)91(145)128-80(47-137)104(158)133-84-52-170-171-53-85(107(161)134-88(58(9)10)108(162)126-76(41-62-28-30-65(140)31-29-62)97(151)123-75(98(152)132-83)40-61-23-17-16-18-24-61)131-93(147)70(32-33-86(141)142)118-92(146)69(27-21-22-35-112)117-100(154)78(44-87(143)144)125-94(148)71(34-36-167-13)119-95(149)72(37-55(3)4)122-102(156)81(48-138)129-103(157)82(49-139)130-106(84)160/h16-20,23-26,28-31,45-46,54-60,67,69-85,88-90,115,137-140H,14-15,21-22,27,32-44,47-53,112-113H2,1-13H3,(H,114,116)(H,117,154)(H,118,146)(H,119,149)(H,120,153)(H,121,150)(H,122,156)(H,123,151)(H,124,159)(H,125,148)(H,126,162)(H,127,163)(H,128,145)(H,129,157)(H,130,160)(H,131,147)(H,132,152)(H,133,158)(H,134,161)(H,135,155)(H,136,164)(H,141,142)(H,143,144)(H,165,166)/t59-,60-,67+,69+,70-,71+,72-,73-,74-,75-,76+,77-,78-,79-,80-,81+,82-,83-,84+,85+,88-,89-,90-/m0/s1
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Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Tested for the competitive binding versus [125I]- ET-1 determined in porcine cardiac ventricular membrane for Endothelin A receptor


J Med Chem 36: 4087-93 (1994)


Article DOI: 10.1021/jm00077a013
BindingDB Entry DOI: 10.7270/Q2FT8MPC
More data for this
Ligand-Target Pair
Calcium channel


(RAT)
BDBM50067631
PNG
(3-(3-{[2-(Benzo[1,3]dioxol-5-yloxy)-ethyl]-methyl-...)
Show SMILES CN(CCCN1C(SCC1=O)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)CCOc1ccc2OCOc2c1
Show InChI InChI=1S/C30H42N2O5S/c1-29(2,3)22-15-20(16-23(27(22)34)30(4,5)6)28-32(26(33)18-38-28)12-8-11-31(7)13-14-35-21-9-10-24-25(17-21)37-19-36-24/h9-10,15-17,28,34H,8,11-14,18-19H2,1-7H3
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n/an/a 62n/an/an/an/an/an/a



Chugai Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of K+ induced contractions of the isolated rat aorta.


J Med Chem 41: 4309-16 (1998)


Article DOI: 10.1021/jm980335f
BindingDB Entry DOI: 10.7270/Q23N22JV
More data for this
Ligand-Target Pair
Calcium channel


(RAT)
BDBM50067622
PNG
(2-(3,5-Di-tert-butyl-4-hydroxy-phenyl)-3-(3-{[2-(3...)
Show SMILES COc1ccc(CCN(C)CCCN2C(SCC2=O)c2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc1OC
Show InChI InChI=1S/C31H46N2O4S/c1-30(2,3)23-18-22(19-24(28(23)35)31(4,5)6)29-33(27(34)20-38-29)15-10-14-32(7)16-13-21-11-12-25(36-8)26(17-21)37-9/h11-12,17-19,29,35H,10,13-16,20H2,1-9H3
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n/an/a 93n/an/an/an/an/an/a



Chugai Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of K+ induced contractions of the isolated rat aorta.


J Med Chem 41: 4309-16 (1998)


Article DOI: 10.1021/jm980335f
BindingDB Entry DOI: 10.7270/Q23N22JV
More data for this
Ligand-Target Pair
Calcium channel


(RAT)
BDBM50004704
PNG
((+)-cis-Diltiazem | (2S,3S)-5-(2-(dimethylamino)et...)
Show SMILES COc1ccc(cc1)[C@@H]1Sc2ccccc2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O
Show InChI InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1
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n/an/a 100n/an/an/an/an/an/a



Chugai Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of K+ induced contractions of the isolated rat aorta.


J Med Chem 41: 4309-16 (1998)


Article DOI: 10.1021/jm980335f
BindingDB Entry DOI: 10.7270/Q23N22JV
More data for this
Ligand-Target Pair
Calcium channel


(RAT)
BDBM50067624
PNG
(2-(3,5-Di-tert-butyl-4-hydroxy-phenyl)-3-{3-[(3,4-...)
Show SMILES COc1ccc(CN(C)CCCN2C(SCC2=O)c2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc1OC
Show InChI InChI=1S/C30H44N2O4S/c1-29(2,3)22-16-21(17-23(27(22)34)30(4,5)6)28-32(26(33)19-37-28)14-10-13-31(7)18-20-11-12-24(35-8)25(15-20)36-9/h11-12,15-17,28,34H,10,13-14,18-19H2,1-9H3
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n/an/a 120n/an/an/an/an/an/a



Chugai Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of K+ induced contractions of the isolated rat aorta.


J Med Chem 41: 4309-16 (1998)


Article DOI: 10.1021/jm980335f
BindingDB Entry DOI: 10.7270/Q23N22JV
More data for this
Ligand-Target Pair
Calcium channel


(RAT)
BDBM50067630
PNG
(2-(3,5-Di-tert-butyl-4-hydroxy-phenyl)-3-(3-{[2-(3...)
Show SMILES COc1ccc(OCCN(C)CCCN2C(SCC2=O)c2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc1OC
Show InChI InChI=1S/C31H46N2O5S/c1-30(2,3)23-17-21(18-24(28(23)35)31(4,5)6)29-33(27(34)20-39-29)14-10-13-32(7)15-16-38-22-11-12-25(36-8)26(19-22)37-9/h11-12,17-19,29,35H,10,13-16,20H2,1-9H3
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n/an/a 180n/an/an/an/an/an/a



Chugai Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of K+ induced contractions of the isolated rat aorta.


J Med Chem 41: 4309-16 (1998)


Article DOI: 10.1021/jm980335f
BindingDB Entry DOI: 10.7270/Q23N22JV
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Rattus norvegicus)
BDBM50017896
PNG
((E)-3-(4-Imidazol-1-ylmethyl-phenyl)-acrylic acid ...)
Show SMILES OC(=O)\C=C\c1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/b6-5+
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n/an/a 200n/an/an/an/an/an/a



Chugai Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Tested in vitro against TXA2 synthetase inhibitory activity in rat whole blood


J Med Chem 36: 4061-8 (1994)


Article DOI: 10.1021/jm00077a009
BindingDB Entry DOI: 10.7270/Q2QJ7GBK
More data for this
Ligand-Target Pair
Calcium channel


(RAT)
BDBM50067629
PNG
(2-(3,5-Di-tert-butyl-4-hydroxy-phenyl)-3-[3-(6,7-d...)
Show SMILES COc1cc2CCN(CCCN3C(SCC3=O)c3cc(c(O)c(c3)C(C)(C)C)C(C)(C)C)Cc2cc1OC
Show InChI InChI=1S/C31H44N2O4S/c1-30(2,3)23-14-21(15-24(28(23)35)31(4,5)6)29-33(27(34)19-38-29)12-9-11-32-13-10-20-16-25(36-7)26(37-8)17-22(20)18-32/h14-17,29,35H,9-13,18-19H2,1-8H3
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n/an/a 200n/an/an/an/an/an/a



Chugai Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of K+ induced contractions of the isolated rat aorta.


J Med Chem 41: 4309-16 (1998)


Article DOI: 10.1021/jm980335f
BindingDB Entry DOI: 10.7270/Q23N22JV
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Rattus norvegicus)
BDBM50017896
PNG
((E)-3-(4-Imidazol-1-ylmethyl-phenyl)-acrylic acid ...)
Show SMILES OC(=O)\C=C\c1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/b6-5+
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n/an/a 200n/an/an/an/an/an/a



Chugai Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Tested in vitro against TXA2 synthetase inhibitory activity in rat platelet


J Med Chem 36: 4061-8 (1994)


Article DOI: 10.1021/jm00077a009
BindingDB Entry DOI: 10.7270/Q2QJ7GBK
More data for this
Ligand-Target Pair
Calcium channel


(RAT)
BDBM50067638
PNG
(3-[3-(4-Benzyl-piperidin-1-yl)-propyl]-2-(3,5-di-t...)
Show SMILES CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C1SCC(=O)N1CCCN1CCC(Cc2ccccc2)CC1
Show InChI InChI=1S/C32H46N2O2S/c1-31(2,3)26-20-25(21-27(29(26)36)32(4,5)6)30-34(28(35)22-37-30)16-10-15-33-17-13-24(14-18-33)19-23-11-8-7-9-12-23/h7-9,11-12,20-21,24,30,36H,10,13-19,22H2,1-6H3
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n/an/a 210n/an/an/an/an/an/a



Chugai Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of K+ induced contractions of the isolated rat aorta.


J Med Chem 41: 4309-16 (1998)


Article DOI: 10.1021/jm980335f
BindingDB Entry DOI: 10.7270/Q23N22JV
More data for this
Ligand-Target Pair
Calcium channel


(RAT)
BDBM50067637
PNG
(2-(3,5-Di-tert-butyl-4-hydroxy-phenyl)-3-(3-{[2-(4...)
Show SMILES COc1ccc(OCCN(C)CCCN2C(SCC2=O)c2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc1
Show InChI InChI=1S/C30H44N2O4S/c1-29(2,3)24-18-21(19-25(27(24)34)30(4,5)6)28-32(26(33)20-37-28)15-9-14-31(7)16-17-36-23-12-10-22(35-8)11-13-23/h10-13,18-19,28,34H,9,14-17,20H2,1-8H3
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n/an/a 230n/an/an/an/an/an/a



Chugai Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of K+ induced contractions of the isolated rat aorta.


J Med Chem 41: 4309-16 (1998)


Article DOI: 10.1021/jm980335f
BindingDB Entry DOI: 10.7270/Q23N22JV
More data for this
Ligand-Target Pair
Calcium channel


(RAT)
BDBM50067632
PNG
(3-{3-[4-(Benzothiazol-2-yl-methyl-amino)-piperidin...)
Show SMILES CN(C1CCN(CCCN2C(SCC2=O)c2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)CC1)c1nc2ccccc2s1
Show InChI InChI=1S/C33H46N4O2S2/c1-32(2,3)24-19-22(20-25(29(24)39)33(4,5)6)30-37(28(38)21-40-30)16-10-15-36-17-13-23(14-18-36)35(7)31-34-26-11-8-9-12-27(26)41-31/h8-9,11-12,19-20,23,30,39H,10,13-18,21H2,1-7H3
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n/an/a 230n/an/an/an/an/an/a



Chugai Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of K+ induced contractions of the isolated rat aorta.


J Med Chem 41: 4309-16 (1998)


Article DOI: 10.1021/jm980335f
BindingDB Entry DOI: 10.7270/Q23N22JV
More data for this
Ligand-Target Pair
Calcium channel


(RAT)
BDBM50067626
PNG
(3-[3-(Benzo[1,3]dioxol-5-ylmethyl-methyl-amino)-pr...)
Show SMILES CN(CCCN1C(SCC1=O)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)Cc1ccc2OCOc2c1
Show InChI InChI=1S/C29H40N2O4S/c1-28(2,3)21-14-20(15-22(26(21)33)29(4,5)6)27-31(25(32)17-36-27)12-8-11-30(7)16-19-9-10-23-24(13-19)35-18-34-23/h9-10,13-15,27,33H,8,11-12,16-18H2,1-7H3
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n/an/a 250n/an/an/an/an/an/a



Chugai Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of K+ induced contractions of the isolated rat aorta.


J Med Chem 41: 4309-16 (1998)


Article DOI: 10.1021/jm980335f
BindingDB Entry DOI: 10.7270/Q23N22JV
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Rattus norvegicus)
BDBM50043282
PNG
(2-Methyl-4-thiazol-5-yl-2H-phthalazin-1-one | CHEM...)
Show SMILES Cn1nc(-c2cncs2)c2ccccc2c1=O
Show InChI InChI=1S/C12H9N3OS/c1-15-12(16)9-5-3-2-4-8(9)11(14-15)10-6-13-7-17-10/h2-7H,1H3
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n/an/a 300n/an/an/an/an/an/a



Chugai Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Tested in vitro against TXA2 synthetase inhibitory activity in rat platelet


J Med Chem 36: 4061-8 (1994)


Article DOI: 10.1021/jm00077a009
BindingDB Entry DOI: 10.7270/Q2QJ7GBK
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (human))
BDBM50017896
PNG
((E)-3-(4-Imidazol-1-ylmethyl-phenyl)-acrylic acid ...)
Show SMILES OC(=O)\C=C\c1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/b6-5+
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n/an/a 300n/an/an/an/an/an/a



Chugai Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Tested in vitro against TXA2 synthetase inhibitory activity in human platelet


J Med Chem 36: 4061-8 (1994)


Article DOI: 10.1021/jm00077a009
BindingDB Entry DOI: 10.7270/Q2QJ7GBK
More data for this
Ligand-Target Pair
Calcium channel


(RAT)
BDBM50067620
PNG
(2-(3,5-Di-tert-butyl-4-hydroxy-phenyl)-3-(3-{methy...)
Show SMILES COc1cc(OCCN(C)CCCN2C(SCC2=O)c2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc(OC)c1OC
Show InChI InChI=1S/C32H48N2O6S/c1-31(2,3)23-16-21(17-24(28(23)36)32(4,5)6)30-34(27(35)20-41-30)13-11-12-33(7)14-15-40-22-18-25(37-8)29(39-10)26(19-22)38-9/h16-19,30,36H,11-15,20H2,1-10H3
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n/an/a 300n/an/an/an/an/an/a



Chugai Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of K+ induced contractions of the isolated rat aorta.


J Med Chem 41: 4309-16 (1998)


Article DOI: 10.1021/jm980335f
BindingDB Entry DOI: 10.7270/Q23N22JV
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (human))
BDBM50017896
PNG
((E)-3-(4-Imidazol-1-ylmethyl-phenyl)-acrylic acid ...)
Show SMILES OC(=O)\C=C\c1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/b6-5+
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n/an/a 300n/an/an/an/an/an/a



Chugai Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Tested in vitro against TXA2 synthetase inhibitory activity in human platelet


J Med Chem 36: 4061-8 (1994)


Article DOI: 10.1021/jm00077a009
BindingDB Entry DOI: 10.7270/Q2QJ7GBK
More data for this
Ligand-Target Pair
Calcium channel


(RAT)
BDBM50067639
PNG
(2-(3,5-Di-tert-butyl-4-hydroxy-phenyl)-3-{3-[(2-hy...)
Show SMILES CN(CCCN1C(SCC1=O)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)CC(O)COc1ccccc1
Show InChI InChI=1S/C30H44N2O4S/c1-29(2,3)24-16-21(17-25(27(24)35)30(4,5)6)28-32(26(34)20-37-28)15-11-14-31(7)18-22(33)19-36-23-12-9-8-10-13-23/h8-10,12-13,16-17,22,28,33,35H,11,14-15,18-20H2,1-7H3
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n/an/a 420n/an/an/an/an/an/a



Chugai Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of K+ induced contractions of the isolated rat aorta.


J Med Chem 41: 4309-16 (1998)


Article DOI: 10.1021/jm980335f
BindingDB Entry DOI: 10.7270/Q23N22JV
More data for this
Ligand-Target Pair
Calcium channel


(RAT)
BDBM50067636
PNG
(3-(3-{[3-(Benzo[1,3]dioxol-5-yloxy)-2-hydroxy-prop...)
Show SMILES CN(CCCN1C(SCC1=O)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)CC(O)COc1ccc2OCOc2c1
Show InChI InChI=1S/C31H44N2O6S/c1-30(2,3)23-13-20(14-24(28(23)36)31(4,5)6)29-33(27(35)18-40-29)12-8-11-32(7)16-21(34)17-37-22-9-10-25-26(15-22)39-19-38-25/h9-10,13-15,21,29,34,36H,8,11-12,16-19H2,1-7H3
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n/an/a 430n/an/an/an/an/an/a



Chugai Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of K+ induced contractions of the isolated rat aorta.


J Med Chem 41: 4309-16 (1998)


Article DOI: 10.1021/jm980335f
BindingDB Entry DOI: 10.7270/Q23N22JV
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (human))
BDBM50043282
PNG
(2-Methyl-4-thiazol-5-yl-2H-phthalazin-1-one | CHEM...)
Show SMILES Cn1nc(-c2cncs2)c2ccccc2c1=O
Show InChI InChI=1S/C12H9N3OS/c1-15-12(16)9-5-3-2-4-8(9)11(14-15)10-6-13-7-17-10/h2-7H,1H3
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n/an/a 500n/an/an/an/an/an/a



Chugai Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Tested in vitro against TXA2 synthetase inhibitory activity in human platelet


J Med Chem 36: 4061-8 (1994)


Article DOI: 10.1021/jm00077a009
BindingDB Entry DOI: 10.7270/Q2QJ7GBK
More data for this
Ligand-Target Pair
Calcium channel


(RAT)
BDBM50067621
PNG
(3-[3-(Benzyl-methyl-amino)-propyl]-2-(3,5-di-tert-...)
Show SMILES CN(CCCN1C(SCC1=O)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)Cc1ccccc1
Show InChI InChI=1S/C28H40N2O2S/c1-27(2,3)22-16-21(17-23(25(22)32)28(4,5)6)26-30(24(31)19-33-26)15-11-14-29(7)18-20-12-9-8-10-13-20/h8-10,12-13,16-17,26,32H,11,14-15,18-19H2,1-7H3
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n/an/a 600n/an/an/an/an/an/a



Chugai Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of K+ induced contractions of the isolated rat aorta.


J Med Chem 41: 4309-16 (1998)


Article DOI: 10.1021/jm980335f
BindingDB Entry DOI: 10.7270/Q23N22JV
More data for this
Ligand-Target Pair
Calcium channel


(RAT)
BDBM50067625
PNG
(Benzothiazol-2-yl-{1-[4-(4-fluoro-phenoxy)-butyl]-...)
Show SMILES CN(C1CCN(CCCCOc2ccc(F)cc2)CC1)c1nc2ccccc2s1
Show InChI InChI=1S/C23H28FN3OS/c1-26(23-25-21-6-2-3-7-22(21)29-23)19-12-15-27(16-13-19)14-4-5-17-28-20-10-8-18(24)9-11-20/h2-3,6-11,19H,4-5,12-17H2,1H3
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n/an/a 760n/an/an/an/an/an/a



Chugai Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of K+ induced contractions of the isolated rat aorta.


J Med Chem 41: 4309-16 (1998)


Article DOI: 10.1021/jm980335f
BindingDB Entry DOI: 10.7270/Q23N22JV
More data for this
Ligand-Target Pair
Calcium channel


(RAT)
BDBM50067635
PNG
(2-(3,5-Di-tert-butyl-4-hydroxy-phenyl)-3-{3-[(2-et...)
Show SMILES CCOCCN(C)CCCN1C(SCC1=O)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C25H42N2O3S/c1-9-30-14-13-26(8)11-10-12-27-21(28)17-31-23(27)18-15-19(24(2,3)4)22(29)20(16-18)25(5,6)7/h15-16,23,29H,9-14,17H2,1-8H3
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n/an/a 840n/an/an/an/an/an/a



Chugai Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of K+ induced contractions of the isolated rat aorta.


J Med Chem 41: 4309-16 (1998)


Article DOI: 10.1021/jm980335f
BindingDB Entry DOI: 10.7270/Q23N22JV
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (human))
BDBM50017896
PNG
((E)-3-(4-Imidazol-1-ylmethyl-phenyl)-acrylic acid ...)
Show SMILES OC(=O)\C=C\c1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/b6-5+
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n/an/a 900n/an/an/an/an/an/a



Chugai Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Tested in vitro against TXA2 synthetase inhibitory activity in human whole blood


J Med Chem 36: 4061-8 (1994)


Article DOI: 10.1021/jm00077a009
BindingDB Entry DOI: 10.7270/Q2QJ7GBK
More data for this
Ligand-Target Pair
Calcium channel


(RAT)
BDBM50067623
PNG
(3-[3-(Cyclopropylmethyl-methyl-amino)-propyl]-2-(3...)
Show SMILES CN(CCCN1C(SCC1=O)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)CC1CC1
Show InChI InChI=1S/C25H40N2O2S/c1-24(2,3)19-13-18(14-20(22(19)29)25(4,5)6)23-27(21(28)16-30-23)12-8-11-26(7)15-17-9-10-17/h13-14,17,23,29H,8-12,15-16H2,1-7H3
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n/an/a 1.20E+3n/an/an/an/an/an/a



Chugai Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of K+ induced contractions of the isolated rat aorta.


J Med Chem 41: 4309-16 (1998)


Article DOI: 10.1021/jm980335f
BindingDB Entry DOI: 10.7270/Q23N22JV
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Rattus norvegicus)
BDBM50043283
PNG
(2-Ethyl-4-pyridin-3-yl-2H-phthalazin-1-one | CHEMB...)
Show SMILES CCn1nc(-c2cccnc2)c2ccccc2c1=O
Show InChI InChI=1S/C15H13N3O/c1-2-18-15(19)13-8-4-3-7-12(13)14(17-18)11-6-5-9-16-10-11/h3-10H,2H2,1H3
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n/an/a 1.30E+3n/an/an/an/an/an/a



Chugai Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Tested in vitro against TXA2 synthetase inhibitory activity in rat platelet


J Med Chem 36: 4061-8 (1994)


Article DOI: 10.1021/jm00077a009
BindingDB Entry DOI: 10.7270/Q2QJ7GBK
More data for this
Ligand-Target Pair
Calcium channel


(RAT)
BDBM50067633
PNG
(2-(3,5-Di-tert-butyl-4-hydroxy-phenyl)-3-(3-dimeth...)
Show SMILES CN(C)CCCN1C(SCC1=O)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C22H36N2O2S/c1-21(2,3)16-12-15(13-17(19(16)26)22(4,5)6)20-24(18(25)14-27-20)11-9-10-23(7)8/h12-13,20,26H,9-11,14H2,1-8H3
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n/an/a 1.50E+3n/an/an/an/an/an/a



Chugai Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of K+ induced contractions of the isolated rat aorta.


J Med Chem 41: 4309-16 (1998)


Article DOI: 10.1021/jm980335f
BindingDB Entry DOI: 10.7270/Q23N22JV
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (human))
BDBM50043283
PNG
(2-Ethyl-4-pyridin-3-yl-2H-phthalazin-1-one | CHEMB...)
Show SMILES CCn1nc(-c2cccnc2)c2ccccc2c1=O
Show InChI InChI=1S/C15H13N3O/c1-2-18-15(19)13-8-4-3-7-12(13)14(17-18)11-6-5-9-16-10-11/h3-10H,2H2,1H3
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n/an/a 1.60E+3n/an/an/an/an/an/a



Chugai Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Tested in vitro against TXA2 synthetase inhibitory activity in human microsome


J Med Chem 36: 4061-8 (1994)


Article DOI: 10.1021/jm00077a009
BindingDB Entry DOI: 10.7270/Q2QJ7GBK
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (human))
BDBM50043283
PNG
(2-Ethyl-4-pyridin-3-yl-2H-phthalazin-1-one | CHEMB...)
Show SMILES CCn1nc(-c2cccnc2)c2ccccc2c1=O
Show InChI InChI=1S/C15H13N3O/c1-2-18-15(19)13-8-4-3-7-12(13)14(17-18)11-6-5-9-16-10-11/h3-10H,2H2,1H3
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n/an/a 1.60E+3n/an/an/an/an/an/a



Chugai Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Tested in vitro against TXA2 synthetase inhibitory activity in human microsome


J Med Chem 36: 4061-8 (1994)


Article DOI: 10.1021/jm00077a009
BindingDB Entry DOI: 10.7270/Q2QJ7GBK
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Rattus norvegicus)
BDBM50043283
PNG
(2-Ethyl-4-pyridin-3-yl-2H-phthalazin-1-one | CHEMB...)
Show SMILES CCn1nc(-c2cccnc2)c2ccccc2c1=O
Show InChI InChI=1S/C15H13N3O/c1-2-18-15(19)13-8-4-3-7-12(13)14(17-18)11-6-5-9-16-10-11/h3-10H,2H2,1H3
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n/an/a 1.70E+3n/an/an/an/an/an/a



Chugai Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Tested in vitro against TXA2 synthetase inhibitory activity in rat whole blood


J Med Chem 36: 4061-8 (1994)


Article DOI: 10.1021/jm00077a009
BindingDB Entry DOI: 10.7270/Q2QJ7GBK
More data for this
Ligand-Target Pair
Calcium channel


(RAT)
BDBM50067640
PNG
(2-(3,5-Di-tert-butyl-4-hydroxy-phenyl)-3-{3-[(2-di...)
Show SMILES CN(C)CCN(C)CCCN1C(SCC1=O)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C25H43N3O2S/c1-24(2,3)19-15-18(16-20(22(19)30)25(4,5)6)23-28(21(29)17-31-23)12-10-11-27(9)14-13-26(7)8/h15-16,23,30H,10-14,17H2,1-9H3
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n/an/a 1.70E+3n/an/an/an/an/an/a



Chugai Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of K+ induced contractions of the isolated rat aorta.


J Med Chem 41: 4309-16 (1998)


Article DOI: 10.1021/jm980335f
BindingDB Entry DOI: 10.7270/Q23N22JV
More data for this
Ligand-Target Pair
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (human))
BDBM50043283
PNG
(2-Ethyl-4-pyridin-3-yl-2H-phthalazin-1-one | CHEMB...)
Show SMILES CCn1nc(-c2cccnc2)c2ccccc2c1=O
Show InChI InChI=1S/C15H13N3O/c1-2-18-15(19)13-8-4-3-7-12(13)14(17-18)11-6-5-9-16-10-11/h3-10H,2H2,1H3
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n/an/a 2.30E+3n/an/an/an/an/an/a



Chugai Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Tested in vitro against TXA2 synthetase inhibitory activity in human whole blood


J Med Chem 36: 4061-8 (1994)


Article DOI: 10.1021/jm00077a009
BindingDB Entry DOI: 10.7270/Q2QJ7GBK
More data for this
Ligand-Target Pair
Calcium channel


(RAT)
BDBM50067634
PNG
(2-(3,5-Di-tert-butyl-4-hydroxy-phenyl)-3-(3-methyl...)
Show SMILES CNCCCN1C(SCC1=O)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C21H34N2O2S/c1-20(2,3)15-11-14(12-16(18(15)25)21(4,5)6)19-23(10-8-9-22-7)17(24)13-26-19/h11-12,19,22,25H,8-10,13H2,1-7H3
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n/an/a 2.40E+3n/an/an/an/an/an/a



Chugai Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of K+ induced contractions of the isolated rat aorta.


J Med Chem 41: 4309-16 (1998)


Article DOI: 10.1021/jm980335f
BindingDB Entry DOI: 10.7270/Q23N22JV
More data for this
Ligand-Target Pair
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