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Compile Data Set for Download or QSAR

Found 21 hits of ec50 data for polymerid = 50000022,50000334,50000609,50002695   
Target
(Institution)
LigandTarget
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
Bradykinin B2 receptor


(Homo sapiens)
BDBM50413782
PNG
(CHEMBL1627325)
Show SMILES CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)(C)C)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(O)=O
Show InChI InChI=1S/C97H163N31O28S/c1-50(2)73(126-93(154)76(97(6,7)8)128-88(149)66(44-70(103)135)122-81(142)61(32-23-40-109-96(106)107)118-86(147)64(120-78(139)56(101)47-129)42-54-24-12-10-13-25-54)90(151)110-46-72(137)125-74(52(4)132)91(152)111-45-71(136)113-63(35-41-157-9)84(145)115-58(29-17-20-37-99)80(141)116-59(30-18-21-38-100)85(146)127-75(53(5)133)92(153)123-67(48-130)89(150)121-65(43-55-26-14-11-15-27-55)87(148)119-62(33-34-69(102)134)83(144)117-60(31-22-39-108-95(104)105)79(140)112-51(3)77(138)114-57(28-16-19-36-98)82(143)124-68(49-131)94(155)156/h10-15,24-27,50-53,56-68,73-76,129-133H,16-23,28-49,98-101H2,1-9H3,(H2,102,134)(H2,103,135)(H,110,151)(H,111,152)(H,112,140)(H,113,136)(H,114,138)(H,115,145)(H,116,141)(H,117,144)(H,118,147)(H,119,148)(H,120,139)(H,121,150)(H,122,142)(H,123,153)(H,124,143)(H,125,137)(H,126,154)(H,127,146)(H,128,149)(H,155,156)(H4,104,105,108)(H4,106,107,109)/t51-,52+,53+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,73-,74-,75-,76-/m0/s1
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n/an/an/an/a 0.0339n/an/an/an/a



National Institute of Neuroscienc

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant bradykinin 2 receptor expressed in CHO cells assessed as inhibition of bradykinin-induced intracellular calc...


Citation and Details
More data for this
Ligand-Target Pair
Bradykinin B2 receptor


(Homo sapiens)
BDBM50049949
PNG
((BK) H-Arg-Pro-Pro-Gly-Phe-Ser-Pro-Phe-Arg-OH | (b...)
Show SMILES N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
Show InChI InChI=1S/C50H73N15O11/c51-32(16-7-21-56-49(52)53)45(72)65-25-11-20-39(65)47(74)64-24-9-18-37(64)43(70)58-28-40(67)59-34(26-30-12-3-1-4-13-30)41(68)62-36(29-66)46(73)63-23-10-19-38(63)44(71)61-35(27-31-14-5-2-6-15-31)42(69)60-33(48(75)76)17-8-22-57-50(54)55/h1-6,12-15,32-39,66H,7-11,16-29,51H2,(H,58,70)(H,59,67)(H,60,69)(H,61,71)(H,62,68)(H,75,76)(H4,52,53,56)(H4,54,55,57)/t32-,33-,34-,35-,36-,37-,38-,39-/m0/s1
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n/an/an/an/a 0.0490n/an/an/an/a



National Institute of Neuroscienc

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant bradykinin 2 receptor expressed in CHO cells assessed as inhibition of bradykinin-induced intracellular calc...


Citation and Details
More data for this
Ligand-Target Pair
Bradykinin B2 receptor


(Cavia porcellus)
BDBM50075000
PNG
((E)-N-({[4-Chloro-2-cyano-3-(2-methyl-quinolin-8-y...)
Show SMILES COc1cccc(\C=C\C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2C#N)c1
Show InChI InChI=1S/C31H27ClN4O4/c1-20-10-12-22-7-5-9-28(31(22)35-20)40-19-25-24(17-33)27(14-13-26(25)32)36(2)30(38)18-34-29(37)15-11-21-6-4-8-23(16-21)39-3/h4-16H,18-19H2,1-3H3,(H,34,37)/b15-11+
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n/an/an/an/a 4.10n/an/an/an/a



Hoechst Marion Roussel GmbH

Curated by ChEMBL


Assay Description
Inhibition of BK-induced (4x10E-8M) contraction of isolated guinea pig ileum (GPI)


Bioorg Med Chem Lett 9: 327-32 (1999)

More data for this
Ligand-Target Pair
Bradykinin B2 receptor


(Cavia porcellus)
BDBM50074984
PNG
((E)-N-({[2,4-Dichloro-3-(2-methyl-benzothiazol-4-y...)
Show SMILES CN(C(=O)CNC(=O)\C=C\c1ccc(C)cc1)c1ccc(Cl)c(COc2cccc3sc(C)nc23)c1Cl
Show InChI InChI=1S/C28H25Cl2N3O3S/c1-17-7-9-19(10-8-17)11-14-25(34)31-15-26(35)33(3)22-13-12-21(29)20(27(22)30)16-36-23-5-4-6-24-28(23)32-18(2)37-24/h4-14H,15-16H2,1-3H3,(H,31,34)/b14-11+
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n/an/an/an/a 23n/an/an/an/a



Hoechst Marion Roussel GmbH

Curated by ChEMBL


Assay Description
Inhibition of BK-induced (4x10E-8M) contraction of isolated guinea pig ileum (GPI)


Bioorg Med Chem Lett 9: 327-32 (1999)

More data for this
Ligand-Target Pair
Bradykinin B2 receptor


(Cavia porcellus)
BDBM50074982
PNG
((E)-N-({[2,4-Dichloro-3-(2-methyl-benzothiazol-4-y...)
Show SMILES COc1cccc(\C=C\C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4sc(C)nc34)c2Cl)c1
Show InChI InChI=1S/C28H25Cl2N3O4S/c1-17-32-28-23(8-5-9-24(28)38-17)37-16-20-21(29)11-12-22(27(20)30)33(2)26(35)15-31-25(34)13-10-18-6-4-7-19(14-18)36-3/h4-14H,15-16H2,1-3H3,(H,31,34)/b13-10+
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n/an/an/an/a 54n/an/an/an/a



Hoechst Marion Roussel GmbH

Curated by ChEMBL


Assay Description
Inhibition of BK-induced (4x10E-8M) contraction of isolated guinea pig ileum (GPI)


Bioorg Med Chem Lett 9: 327-32 (1999)

More data for this
Ligand-Target Pair
Bradykinin B2 receptor


(Cavia porcellus)
BDBM50074992
PNG
((E)-N-({[4-Chloro-2-methoxy-3-(2-methyl-quinolin-8...)
Show SMILES COc1c(COc2cccc3ccc(C)nc23)c(Cl)ccc1N(C)C(=O)CNC(=O)\C=C\c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C31H27ClF3N3O4/c1-19-7-11-21-5-4-6-26(29(21)37-19)42-18-23-24(32)14-15-25(30(23)41-3)38(2)28(40)17-36-27(39)16-10-20-8-12-22(13-9-20)31(33,34)35/h4-16H,17-18H2,1-3H3,(H,36,39)/b16-10+
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n/an/an/an/a 55n/an/an/an/a



Hoechst Marion Roussel GmbH

Curated by ChEMBL


Assay Description
Inhibition of BK-induced (4x10E-8M) contraction of isolated guinea pig ileum (GPI)


Bioorg Med Chem Lett 9: 327-32 (1999)

More data for this
Ligand-Target Pair
Bradykinin B2 receptor


(Cavia porcellus)
BDBM50074986
PNG
((E)-N-({[4-Chloro-2-cyano-3-(2-methyl-quinolin-8-y...)
Show SMILES CN(C(=O)CNC(=O)\C=C\c1ccc(cc1)C(F)(F)F)c1ccc(Cl)c(COc2cccc3ccc(C)nc23)c1C#N
Show InChI InChI=1S/C31H24ClF3N4O3/c1-19-6-10-21-4-3-5-27(30(21)38-19)42-18-24-23(16-36)26(14-13-25(24)32)39(2)29(41)17-37-28(40)15-9-20-7-11-22(12-8-20)31(33,34)35/h3-15H,17-18H2,1-2H3,(H,37,40)/b15-9+
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n/an/an/an/a 56n/an/an/an/a



Hoechst Marion Roussel GmbH

Curated by ChEMBL


Assay Description
Inhibition of BK-induced (4x10E-8M) contraction of isolated guinea pig ileum (GPI)


Bioorg Med Chem Lett 9: 327-32 (1999)

More data for this
Ligand-Target Pair
Bradykinin B2 receptor


(Cavia porcellus)
BDBM50074997
PNG
((E)-3-(6-Acetylamino-pyridin-3-yl)-N-({[4-methoxy-...)
Show SMILES COc1ccc(N(C)C(=O)CNC(=O)\C=C\c2ccc(NC(C)=O)nc2)c(SC)c1COc1cccc2ccc(C)nc12
Show InChI InChI=1S/C32H33N5O5S/c1-20-9-12-23-7-6-8-27(31(23)35-20)42-19-24-26(41-4)14-13-25(32(24)43-5)37(3)30(40)18-34-29(39)16-11-22-10-15-28(33-17-22)36-21(2)38/h6-17H,18-19H2,1-5H3,(H,34,39)(H,33,36,38)/b16-11+
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n/an/an/an/a 59n/an/an/an/a



Hoechst Marion Roussel GmbH

Curated by ChEMBL


Assay Description
Inhibition of BK-induced (4x10E-8M) contraction of isolated guinea pig ileum (GPI)


Bioorg Med Chem Lett 9: 327-32 (1999)

More data for this
Ligand-Target Pair
Bradykinin B2 receptor


(Cavia porcellus)
BDBM50074980
PNG
((E)-N-({[2,4-Dichloro-3-(2-methyl-benzothiazol-4-y...)
Show SMILES CN(C(=O)CNC(=O)\C=C\c1ccc(cc1)C(F)(F)F)c1ccc(Cl)c(COc2cccc3sc(C)nc23)c1Cl
Show InChI InChI=1S/C28H22Cl2F3N3O3S/c1-16-35-27-22(4-3-5-23(27)40-16)39-15-19-20(29)11-12-21(26(19)30)36(2)25(38)14-34-24(37)13-8-17-6-9-18(10-7-17)28(31,32)33/h3-13H,14-15H2,1-2H3,(H,34,37)/b13-8+
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n/an/an/an/a 100n/an/an/an/a



Hoechst Marion Roussel GmbH

Curated by ChEMBL


Assay Description
Inhibition of BK-induced (4x10E-8M) contraction of isolated guinea pig ileum (GPI)


Bioorg Med Chem Lett 9: 327-32 (1999)

More data for this
Ligand-Target Pair
Bradykinin B2 receptor


(Cavia porcellus)
BDBM50074983
PNG
((E)-N-({[2-Chloro-4-methoxy-3-(2-methyl-quinolin-8...)
Show SMILES COc1ccc(N(C)C(=O)CNC(=O)\C=C\c2ccc(cc2)C(F)(F)F)c(Cl)c1COc1cccc2ccc(C)nc12
Show InChI InChI=1S/C31H27ClF3N3O4/c1-19-7-11-21-5-4-6-26(30(21)37-19)42-18-23-25(41-3)15-14-24(29(23)32)38(2)28(40)17-36-27(39)16-10-20-8-12-22(13-9-20)31(33,34)35/h4-16H,17-18H2,1-3H3,(H,36,39)/b16-10+
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n/an/an/an/a 130n/an/an/an/a



Hoechst Marion Roussel GmbH

Curated by ChEMBL


Assay Description
Inhibition of BK-induced (4x10E-8M) contraction of isolated guinea pig ileum (GPI)


Bioorg Med Chem Lett 9: 327-32 (1999)

More data for this
Ligand-Target Pair
Bradykinin B2 receptor


(Cavia porcellus)
BDBM50074998
PNG
((E)-N-({[4-Methoxy-3-(2-methyl-quinolin-8-yloxymet...)
Show SMILES CCCOc1c(COc2cccc3ccc(C)nc23)c(OC)ccc1N(C)C(=O)CNC(=O)\C=C\c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C34H34F3N3O5/c1-5-19-44-33-26(21-45-29-8-6-7-24-13-9-22(2)39-32(24)29)28(43-4)17-16-27(33)40(3)31(42)20-38-30(41)18-12-23-10-14-25(15-11-23)34(35,36)37/h6-18H,5,19-21H2,1-4H3,(H,38,41)/b18-12+
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n/an/an/an/a 220n/an/an/an/a



Hoechst Marion Roussel GmbH

Curated by ChEMBL


Assay Description
Inhibition of BK-induced (4x10E-8M) contraction of isolated guinea pig ileum (GPI)


Bioorg Med Chem Lett 9: 327-32 (1999)

More data for this
Ligand-Target Pair
Bradykinin B2 receptor


(Cavia porcellus)
BDBM50074991
PNG
((E)-Penta-2,4-dienoic acid ({[2,4-dichloro-3-(2-me...)
Show SMILES CN(C(=O)CNC(=O)\C=C\C=C)c1ccc(Cl)c(COc2cccc3sc(C)nc23)c1Cl
Show InChI InChI=1S/C23H21Cl2N3O3S/c1-4-5-9-20(29)26-12-21(30)28(3)17-11-10-16(24)15(22(17)25)13-31-18-7-6-8-19-23(18)27-14(2)32-19/h4-11H,1,12-13H2,2-3H3,(H,26,29)/b9-5+
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n/an/an/an/a 260n/an/an/an/a



Hoechst Marion Roussel GmbH

Curated by ChEMBL


Assay Description
Inhibition of BK-induced (4x10E-8M) contraction of isolated guinea pig ileum (GPI)


Bioorg Med Chem Lett 9: 327-32 (1999)

More data for this
Ligand-Target Pair
Bradykinin B2 receptor


(Cavia porcellus)
BDBM50074999
PNG
(CHEMBL114180 | N-[4-Chloro-2-cyano-3-(2-methyl-qui...)
Show SMILES CCNC(=O)NCC(=O)N(C)c1ccc(Cl)c(COc2cccc3ccc(C)nc23)c1C#N
Show InChI InChI=1S/C24H24ClN5O3/c1-4-27-24(32)28-13-22(31)30(3)20-11-10-19(25)18(17(20)12-26)14-33-21-7-5-6-16-9-8-15(2)29-23(16)21/h5-11H,4,13-14H2,1-3H3,(H2,27,28,32)
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n/an/an/an/a 290n/an/an/an/a



Hoechst Marion Roussel GmbH

Curated by ChEMBL


Assay Description
Inhibition of BK-induced (4x10E-8M) contraction of isolated guinea pig ileum (GPI)


Bioorg Med Chem Lett 9: 327-32 (1999)

More data for this
Ligand-Target Pair
Bradykinin B2 receptor


(Cavia porcellus)
BDBM50074978
PNG
(2-[3-(4-Amino-butyl)-ureido]-N-[4-chloro-2-cyano-3...)
Show SMILES CN(C(=O)CNC(=O)NCCCCN)c1ccc(Cl)c(COc2cccc3ccc(C)nc23)c1C#N
Show InChI InChI=1S/C26H29ClN6O3/c1-17-8-9-18-6-5-7-23(25(18)32-17)36-16-20-19(14-29)22(11-10-21(20)27)33(2)24(34)15-31-26(35)30-13-4-3-12-28/h5-11H,3-4,12-13,15-16,28H2,1-2H3,(H2,30,31,35)
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n/an/an/an/a 350n/an/an/an/a



Hoechst Marion Roussel GmbH

Curated by ChEMBL


Assay Description
Inhibition of BK-induced (4x10E-8M) contraction of isolated guinea pig ileum (GPI)


Bioorg Med Chem Lett 9: 327-32 (1999)

More data for this
Ligand-Target Pair
Bradykinin B2 receptor


(Cavia porcellus)
BDBM50074990
PNG
(4-[3-({[4-Chloro-2-cyano-3-(2-methyl-quinolin-8-yl...)
Show SMILES CN(C(=O)CNC(=O)NCCCC(O)=O)c1ccc(Cl)c(COc2cccc3ccc(C)nc23)c1C#N
Show InChI InChI=1S/C26H26ClN5O5/c1-16-8-9-17-5-3-6-22(25(17)31-16)37-15-19-18(13-28)21(11-10-20(19)27)32(2)23(33)14-30-26(36)29-12-4-7-24(34)35/h3,5-6,8-11H,4,7,12,14-15H2,1-2H3,(H,34,35)(H2,29,30,36)
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n/an/an/an/a 400n/an/an/an/a



Hoechst Marion Roussel GmbH

Curated by ChEMBL


Assay Description
Inhibition of BK-induced (4x10E-8M) contraction of isolated guinea pig ileum (GPI)


Bioorg Med Chem Lett 9: 327-32 (1999)

More data for this
Ligand-Target Pair
Bradykinin B2 receptor


(Cavia porcellus)
BDBM50074987
PNG
(CHEMBL113502 | N-[2-Cyano-4-methoxy-3-(2-methyl-qu...)
Show SMILES CCNC(=O)NCC(=O)N(C)c1ccc(OC)c(COc2cccc3ccc(C)nc23)c1C#N
Show InChI InChI=1S/C25H27N5O4/c1-5-27-25(32)28-14-23(31)30(3)20-11-12-21(33-4)19(18(20)13-26)15-34-22-8-6-7-17-10-9-16(2)29-24(17)22/h6-12H,5,14-15H2,1-4H3,(H2,27,28,32)
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n/an/an/an/a 450n/an/an/an/a



Hoechst Marion Roussel GmbH

Curated by ChEMBL


Assay Description
Inhibition of BK-induced (4x10E-8M) contraction of isolated guinea pig ileum (GPI)


Bioorg Med Chem Lett 9: 327-32 (1999)

More data for this
Ligand-Target Pair
Bradykinin B2 receptor


(Cavia porcellus)
BDBM50074994
PNG
(5-[({[4-Methoxy-3-(2-methyl-quinolin-8-yloxymethyl...)
Show SMILES COC(=O)CCCCC(=O)NCC(=O)N(C)c1ccc(OC)c(COc2cccc3ccc(C)nc23)c1SC
Show InChI InChI=1S/C29H35N3O6S/c1-19-13-14-20-9-8-10-24(28(20)31-19)38-18-21-23(36-3)16-15-22(29(21)39-5)32(2)26(34)17-30-25(33)11-6-7-12-27(35)37-4/h8-10,13-16H,6-7,11-12,17-18H2,1-5H3,(H,30,33)
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n/an/an/an/a 480n/an/an/an/a



Hoechst Marion Roussel GmbH

Curated by ChEMBL


Assay Description
Inhibition of BK-induced (4x10E-8M) contraction of isolated guinea pig ileum (GPI)


Bioorg Med Chem Lett 9: 327-32 (1999)

More data for this
Ligand-Target Pair
Bradykinin B2 receptor


(Cavia porcellus)
BDBM50074979
PNG
((E)-3-(4-Methoxy-phenyl)-N-({methyl-[3-(2-methyl-q...)
Show SMILES COc1ccc(\C=C\C(=O)NCC(=O)N(C)c2ccc(SC)c(COc3cccc4ccc(C)nc34)c2SC)cc1
Show InChI InChI=1S/C32H33N3O4S2/c1-21-9-13-23-7-6-8-27(31(23)34-21)39-20-25-28(40-4)17-16-26(32(25)41-5)35(2)30(37)19-33-29(36)18-12-22-10-14-24(38-3)15-11-22/h6-18H,19-20H2,1-5H3,(H,33,36)/b18-12+
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n/an/an/an/a 660n/an/an/an/a



Hoechst Marion Roussel GmbH

Curated by ChEMBL


Assay Description
Inhibition of BK-induced (4x10E-8M) contraction of isolated guinea pig ileum (GPI)


Bioorg Med Chem Lett 9: 327-32 (1999)

More data for this
Ligand-Target Pair
Bradykinin B2 receptor


(Cavia porcellus)
BDBM50074995
PNG
((E)-N-({[2-Methoxy-3-(2-methyl-quinolin-8-yloxymet...)
Show SMILES COc1c(COc2cccc3ccc(C)nc23)c(SC)ccc1N(C)C(=O)CNC(=O)\C=C\c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C32H30F3N3O4S/c1-20-8-12-22-6-5-7-26(30(22)37-20)42-19-24-27(43-4)16-15-25(31(24)41-3)38(2)29(40)18-36-28(39)17-11-21-9-13-23(14-10-21)32(33,34)35/h5-17H,18-19H2,1-4H3,(H,36,39)/b17-11+
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n/an/an/an/a 1.10E+3n/an/an/an/a



Hoechst Marion Roussel GmbH

Curated by ChEMBL


Assay Description
Inhibition of BK-induced (4x10E-8M) contraction of isolated guinea pig ileum (GPI)


Bioorg Med Chem Lett 9: 327-32 (1999)

More data for this
Ligand-Target Pair
Bradykinin B2 receptor


(Cavia porcellus)
BDBM50074988
PNG
((E)-N-({[3-(Benzothiazol-4-yloxymethyl)-2,4-dichlo...)
Show SMILES CN(C(=O)CNC(=O)\C=C\c1ccc(C)cc1)c1ccc(Cl)c(COc2cccc3scnc23)c1Cl
Show InChI InChI=1S/C27H23Cl2N3O3S/c1-17-6-8-18(9-7-17)10-13-24(33)30-14-25(34)32(2)21-12-11-20(28)19(26(21)29)15-35-22-4-3-5-23-27(22)31-16-36-23/h3-13,16H,14-15H2,1-2H3,(H,30,33)/b13-10+
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n/an/an/an/a 1.30E+3n/an/an/an/a



Hoechst Marion Roussel GmbH

Curated by ChEMBL


Assay Description
Inhibition of BK-induced (4x10E-8M) contraction of isolated guinea pig ileum (GPI)


Bioorg Med Chem Lett 9: 327-32 (1999)

More data for this
Ligand-Target Pair
Bradykinin B2 receptor


(Cavia porcellus)
BDBM50074989
PNG
((E)-N-({[2,4-Dichloro-3-(2-phenyl-benzothiazol-4-y...)
Show SMILES CN(C(=O)CNC(=O)\C=C\c1ccc(C)cc1)c1ccc(Cl)c(COc2cccc3sc(nc23)-c2ccccc2)c1Cl
Show InChI InChI=1S/C33H27Cl2N3O3S/c1-21-11-13-22(14-12-21)15-18-29(39)36-19-30(40)38(2)26-17-16-25(34)24(31(26)35)20-41-27-9-6-10-28-32(27)37-33(42-28)23-7-4-3-5-8-23/h3-18H,19-20H2,1-2H3,(H,36,39)/b18-15+
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n/an/an/an/a 2.00E+4n/an/an/an/a



Hoechst Marion Roussel GmbH

Curated by ChEMBL


Assay Description
Inhibition of BK-induced (4x10E-8M) contraction of isolated guinea pig ileum (GPI)


Bioorg Med Chem Lett 9: 327-32 (1999)

More data for this
Ligand-Target Pair