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Compile Data Set for Download or QSAR

Found 169 hits with Last Name = 'baska' and Initial = 'ra'   
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))
BDBM50042235
PNG
(2-butyl-3-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4...)
Show SMILES CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1 |t:4|
Show InChI InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
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>0.000100n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity towards human Endothelin A receptor


J Med Chem 45: 3829-35 (2002)


BindingDB Entry DOI: 10.7270/Q2Z60NDM
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50091105
PNG
(4''-Oxazol-2-yl-biphenyl-2-sulfonic acid (3,4-dime...)
Show SMILES Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(cc2)-c2ncco2)c1C
Show InChI InChI=1S/C20H17N3O4S/c1-13-14(2)22-27-19(13)23-28(24,25)18-6-4-3-5-17(18)15-7-9-16(10-8-15)20-21-11-12-26-20/h3-12,23H,1-2H3
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>0.000100n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity towards human Angiotensin II receptor, type 1


J Med Chem 45: 3829-35 (2002)


BindingDB Entry DOI: 10.7270/Q2Z60NDM
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50091105
PNG
(4''-Oxazol-2-yl-biphenyl-2-sulfonic acid (3,4-dime...)
Show SMILES Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(cc2)-c2ncco2)c1C
Show InChI InChI=1S/C20H17N3O4S/c1-13-14(2)22-27-19(13)23-28(24,25)18-6-4-3-5-17(18)15-7-9-16(10-8-15)20-21-11-12-26-20/h3-12,23H,1-2H3
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>0.000100n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity towards rat Angiotensin II receptor, type 1


J Med Chem 45: 3829-35 (2002)


BindingDB Entry DOI: 10.7270/Q2Z60NDM
More data for this
Ligand-Target Pair
Angiotensin II receptor (AT-1) type-1


(RAT)
BDBM50125339
PNG
(3-[2'-(3,4-Dimethyl-isoxazol-5-ylsulfamoyl)-2-meth...)
Show SMILES CCCc1nc(CC)c(C(N)=O)n1Cc1ccc(c(COC)c1)-c1ccccc1S(=O)(=O)Nc1onc(C)c1C
Show InChI InChI=1S/C29H35N5O5S/c1-6-10-26-31-24(7-2)27(28(30)35)34(26)16-20-13-14-22(21(15-20)17-38-5)23-11-8-9-12-25(23)40(36,37)33-29-18(3)19(4)32-39-29/h8-9,11-15,33H,6-7,10,16-17H2,1-5H3,(H2,30,35)
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0.600n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1093-6 (2003)


BindingDB Entry DOI: 10.7270/Q2NG4PZP
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50042235
PNG
(2-butyl-3-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4...)
Show SMILES CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1 |t:4|
Show InChI InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
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0.800n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity towards rat Angiotensin II receptor, type 1


J Med Chem 45: 3829-35 (2002)


BindingDB Entry DOI: 10.7270/Q2Z60NDM
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50125343
PNG
(2'-(3,3-Dimethyl-2-oxo-pyrrolidin-1-ylmethyl)-4'-(...)
Show SMILES CCCc1nc2CCCCC(=O)c2n1Cc1ccc(c(CN2CCC(C)(C)C2=O)c1)-c1ccccc1S(=O)(=O)Nc1onc(C)c1C
Show InChI InChI=1S/C36H43N5O5S/c1-6-11-32-37-29-13-8-9-14-30(42)33(29)41(32)21-25-16-17-27(26(20-25)22-40-19-18-36(4,5)35(40)43)28-12-7-10-15-31(28)47(44,45)39-34-23(2)24(3)38-46-34/h7,10,12,15-17,20,39H,6,8-9,11,13-14,18-19,21-22H2,1-5H3
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1n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human ETA receptor expressed in CHO-K1 cells in the presence of 0.05 nM [125I]-labeled endothelin 1


Bioorg Med Chem Lett 13: 1093-6 (2003)


BindingDB Entry DOI: 10.7270/Q2NG4PZP
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50042235
PNG
(2-butyl-3-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4...)
Show SMILES CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1 |t:4|
Show InChI InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
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1.10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity towards human Angiotensin II receptor, type 1


J Med Chem 45: 3829-35 (2002)


BindingDB Entry DOI: 10.7270/Q2Z60NDM
More data for this
Ligand-Target Pair
Angiotensin II receptor (AT-1) type-1


(RAT)
BDBM50125362
PNG
(3-[2'-(3,4-Dimethyl-isoxazol-5-ylsulfamoyl)-2-ethy...)
Show SMILES CCCc1nc(CC)c(C(N)=O)n1Cc1ccc(c(CC)c1)-c1ccccc1S(=O)(=O)Nc1onc(C)c1C
Show InChI InChI=1S/C29H35N5O4S/c1-6-11-26-31-24(8-3)27(28(30)35)34(26)17-20-14-15-22(21(7-2)16-20)23-12-9-10-13-25(23)39(36,37)33-29-18(4)19(5)32-38-29/h9-10,12-16,33H,6-8,11,17H2,1-5H3,(H2,30,35)
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1.30n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1093-6 (2003)


BindingDB Entry DOI: 10.7270/Q2NG4PZP
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50011322
PNG
(CHEMBL3260745)
Show SMILES CCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccc(cc3)C#N)c(=O)n(Cc3ccc(nc3C)C(F)(F)F)n2c1=O
Show InChI InChI=1S/C28H20ClF3N6O2/c1-3-36-27(40)38-25(35-36)23(18-8-11-21(29)12-9-18)24(19-6-4-17(14-33)5-7-19)26(39)37(38)15-20-10-13-22(28(30,31)32)34-16(20)2/h4-13H,3,15H2,1-2H3
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1.40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis


J Med Chem 56: 9586-600 (2014)


Article DOI: 10.1021/jm4010835
BindingDB Entry DOI: 10.7270/Q24X59B8
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50091105
PNG
(4''-Oxazol-2-yl-biphenyl-2-sulfonic acid (3,4-dime...)
Show SMILES Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(cc2)-c2ncco2)c1C
Show InChI InChI=1S/C20H17N3O4S/c1-13-14(2)22-27-19(13)23-28(24,25)18-6-4-3-5-17(18)15-7-9-16(10-8-15)20-21-11-12-26-20/h3-12,23H,1-2H3
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1.40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity towards human Endothelin A receptor


J Med Chem 45: 3829-35 (2002)


BindingDB Entry DOI: 10.7270/Q2Z60NDM
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50011324
PNG
(CHEMBL3260747)
Show SMILES CCc1nc(ccc1Cn1n2c(nn(CC)c2=O)c(-c2ccc(Cl)cc2)c(-c2ccc(cc2)C#N)c1=O)C(F)(F)F
Show InChI InChI=1S/C29H22ClF3N6O2/c1-3-22-20(11-14-23(35-22)29(31,32)33)16-38-27(40)25(19-7-5-17(15-34)6-8-19)24(18-9-12-21(30)13-10-18)26-36-37(4-2)28(41)39(26)38/h5-14H,3-4,16H2,1-2H3
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1.60n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis


J Med Chem 56: 9586-600 (2014)


Article DOI: 10.1021/jm4010835
BindingDB Entry DOI: 10.7270/Q24X59B8
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50011328
PNG
(CHEMBL3259829)
Show SMILES CCCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccc(cc3)C#N)c(=O)n(Cc3ccc(nc3C)C(F)(F)F)n2c1=O
Show InChI InChI=1S/C29H22ClF3N6O2/c1-3-14-37-28(41)39-26(36-37)24(19-8-11-22(30)12-9-19)25(20-6-4-18(15-34)5-7-20)27(40)38(39)16-21-10-13-23(29(31,32)33)35-17(21)2/h4-13H,3,14,16H2,1-2H3
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1.70n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis


J Med Chem 56: 9586-600 (2014)


Article DOI: 10.1021/jm4010835
BindingDB Entry DOI: 10.7270/Q24X59B8
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50117910
PNG
(4''-(2-Butyl-4-oxo-1,3-diaza-spiro[4.4]non-1-en-3-...)
Show SMILES CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(c(CN2CCC(C)(C)C2=O)c1)-c1ccccc1S(=O)(=O)Nc1onc(C)c1C |t:4|
Show InChI InChI=1S/C36H45N5O5S/c1-6-7-14-31-37-36(17-10-11-18-36)34(43)41(31)22-26-15-16-28(27(21-26)23-40-20-19-35(4,5)33(40)42)29-12-8-9-13-30(29)47(44,45)39-32-24(2)25(3)38-46-32/h8-9,12-13,15-16,21,39H,6-7,10-11,14,17-20,22-23H2,1-5H3
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1.90n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity towards human Endothelin A receptor


J Med Chem 45: 3829-35 (2002)


BindingDB Entry DOI: 10.7270/Q2Z60NDM
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50011326
PNG
(CHEMBL3260748)
Show SMILES CC(C)n1nc2c(-c3ccc(Cl)cc3)c(-c3ccc(cc3)C#N)c(=O)n(Cc3ccc(nc3C)C(F)(F)F)n2c1=O
Show InChI InChI=1S/C29H22ClF3N6O2/c1-16(2)38-28(41)39-26(36-38)24(19-8-11-22(30)12-9-19)25(20-6-4-18(14-34)5-7-20)27(40)37(39)15-21-10-13-23(29(31,32)33)35-17(21)3/h4-13,16H,15H2,1-3H3
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1.90n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis


J Med Chem 56: 9586-600 (2014)


Article DOI: 10.1021/jm4010835
BindingDB Entry DOI: 10.7270/Q24X59B8
More data for this
Ligand-Target Pair
Angiotensin II receptor (AT-1) type-1


(RAT)
BDBM50125356
PNG
(3-[2'-(3,4-Dimethyl-isoxazol-5-ylsulfamoyl)-2-(2-f...)
Show SMILES CCCc1nc(CC)c(C(N)=O)n1Cc1ccc(c(COCCF)c1)-c1ccccc1S(=O)(=O)Nc1onc(C)c1C
Show InChI InChI=1S/C30H36FN5O5S/c1-5-9-27-33-25(6-2)28(29(32)37)36(27)17-21-12-13-23(22(16-21)18-40-15-14-31)24-10-7-8-11-26(24)42(38,39)35-30-19(3)20(4)34-41-30/h7-8,10-13,16,35H,5-6,9,14-15,17-18H2,1-4H3,(H2,32,37)
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2n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1093-6 (2003)


BindingDB Entry DOI: 10.7270/Q2NG4PZP
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50117910
PNG
(4''-(2-Butyl-4-oxo-1,3-diaza-spiro[4.4]non-1-en-3-...)
Show SMILES CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(c(CN2CCC(C)(C)C2=O)c1)-c1ccccc1S(=O)(=O)Nc1onc(C)c1C |t:4|
Show InChI InChI=1S/C36H45N5O5S/c1-6-7-14-31-37-36(17-10-11-18-36)34(43)41(31)22-26-15-16-28(27(21-26)23-40-20-19-35(4,5)33(40)42)29-12-8-9-13-30(29)47(44,45)39-32-24(2)25(3)38-46-32/h8-9,12-13,15-16,21,39H,6-7,10-11,14,17-20,22-23H2,1-5H3
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2n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human ETA receptor expressed in CHO-K1 cells in the presence of 0.05 nM [125I]-labeled endothelin 1


Bioorg Med Chem Lett 13: 1093-6 (2003)


BindingDB Entry DOI: 10.7270/Q2NG4PZP
More data for this
Ligand-Target Pair
Angiotensin II receptor (AT-1) type-1


(RAT)
BDBM50125352
PNG
(2'-Methyl-4'-(8-oxo-2-propyl-5,6,7,8-tetrahydro-4H...)
Show SMILES CCCc1nc2CCCCC(=O)c2n1Cc1ccc(c(C)c1)-c1ccccc1S(=O)(=O)Nc1onc(C)c1C
Show InChI InChI=1S/C30H34N4O4S/c1-5-10-28-31-25-12-7-8-13-26(35)29(25)34(28)18-22-15-16-23(19(2)17-22)24-11-6-9-14-27(24)39(36,37)33-30-20(3)21(4)32-38-30/h6,9,11,14-17,33H,5,7-8,10,12-13,18H2,1-4H3
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2n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1093-6 (2003)


BindingDB Entry DOI: 10.7270/Q2NG4PZP
More data for this
Ligand-Target Pair
Angiotensin II receptor (AT-1) type-1


(RAT)
BDBM50125359
PNG
(3-[2'-(3,4-Dimethyl-isoxazol-5-ylsulfamoyl)-2-meth...)
Show SMILES CCCc1nc(CC)c(C(N)=O)n1Cc1ccc(c(C)c1)-c1ccccc1S(=O)(=O)Nc1onc(C)c1C
Show InChI InChI=1S/C28H33N5O4S/c1-6-10-25-30-23(7-2)26(27(29)34)33(25)16-20-13-14-21(17(3)15-20)22-11-8-9-12-24(22)38(35,36)32-28-18(4)19(5)31-37-28/h8-9,11-15,32H,6-7,10,16H2,1-5H3,(H2,29,34)
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2n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1093-6 (2003)


BindingDB Entry DOI: 10.7270/Q2NG4PZP
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50011330
PNG
(CHEMBL3260750)
Show SMILES CCn1nc2c(-c3ccc(C)cc3)c(-c3ccc(cc3)C#N)c(=O)n(Cc3ccc(nc3C)C(F)(F)F)n2c1=O
Show InChI InChI=1S/C29H23F3N6O2/c1-4-36-28(40)38-26(35-36)24(20-9-5-17(2)6-10-20)25(21-11-7-19(15-33)8-12-21)27(39)37(38)16-22-13-14-23(29(30,31)32)34-18(22)3/h5-14H,4,16H2,1-3H3
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2.90n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis


J Med Chem 56: 9586-600 (2014)


Article DOI: 10.1021/jm4010835
BindingDB Entry DOI: 10.7270/Q24X59B8
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50011323
PNG
(CHEMBL3260746)
Show SMILES CCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccc(C#N)c(C)c3)c(=O)n(Cc3ccc(nc3C)C(F)(F)F)n2c1=O
Show InChI InChI=1S/C29H22ClF3N6O2/c1-4-37-28(41)39-26(36-37)24(18-7-10-22(30)11-8-18)25(19-5-6-20(14-34)16(2)13-19)27(40)38(39)15-21-9-12-23(29(31,32)33)35-17(21)3/h5-13H,4,15H2,1-3H3
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3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis


J Med Chem 56: 9586-600 (2014)


Article DOI: 10.1021/jm4010835
BindingDB Entry DOI: 10.7270/Q24X59B8
More data for this
Ligand-Target Pair
Angiotensin II receptor (AT-1) type-1


(RAT)
BDBM50125350
PNG
(3-[2'-(3,4-Dimethyl-isoxazol-5-ylsulfamoyl)-2-etho...)
Show SMILES CCCc1nc(CC)c(C(N)=O)n1Cc1ccc(c(COCC)c1)-c1ccccc1S(=O)(=O)Nc1onc(C)c1C
Show InChI InChI=1S/C30H37N5O5S/c1-6-11-27-32-25(7-2)28(29(31)36)35(27)17-21-14-15-23(22(16-21)18-39-8-3)24-12-9-10-13-26(24)41(37,38)34-30-19(4)20(5)33-40-30/h9-10,12-16,34H,6-8,11,17-18H2,1-5H3,(H2,31,36)
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3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1093-6 (2003)


BindingDB Entry DOI: 10.7270/Q2NG4PZP
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM21279
PNG
(1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N...)
Show SMILES Cc1c(nn(c1-c1ccc(I)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H21Cl2IN4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-7-16(23)13-18(19)24)21(14)15-5-8-17(25)9-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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3n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 17: 3978-82 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.087
BindingDB Entry DOI: 10.7270/Q2FN15XR
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50011334
PNG
(CHEMBL3260754)
Show SMILES CCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccncc3F)c(=O)n(Cc3ccc(nc3C)C(F)(F)F)n2c1=O |(14.54,-16.67,;15.31,-15.33,;14.53,-14,;13,-13.84,;12.68,-12.33,;11.35,-11.56,;10.01,-12.34,;10.02,-13.88,;8.68,-14.65,;7.35,-13.89,;6.01,-14.66,;7.35,-12.34,;8.68,-11.57,;11.34,-10.03,;10.01,-9.26,;8.68,-10.03,;7.35,-9.26,;7.34,-7.72,;8.67,-6.95,;10.01,-7.72,;11.34,-6.95,;12.68,-9.26,;12.67,-7.72,;14.01,-10.02,;15.35,-9.25,;15.34,-7.71,;14,-6.95,;13.98,-5.41,;15.32,-4.62,;16.67,-5.39,;16.67,-6.93,;18.01,-7.69,;15.31,-3.08,;16.64,-2.3,;13.97,-2.32,;15.3,-1.53,;14.01,-11.57,;15.16,-12.6,;16.66,-12.27,)|
Show InChI InChI=1S/C26H19ClF4N6O2/c1-3-35-25(39)37-23(34-35)21(15-4-7-17(27)8-5-15)22(18-10-11-32-12-19(18)28)24(38)36(37)13-16-6-9-20(26(29,30)31)33-14(16)2/h4-12H,3,13H2,1-2H3
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3.20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis


J Med Chem 56: 9586-600 (2014)


Article DOI: 10.1021/jm4010835
BindingDB Entry DOI: 10.7270/Q24X59B8
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50125339
PNG
(3-[2'-(3,4-Dimethyl-isoxazol-5-ylsulfamoyl)-2-meth...)
Show SMILES CCCc1nc(CC)c(C(N)=O)n1Cc1ccc(c(COC)c1)-c1ccccc1S(=O)(=O)Nc1onc(C)c1C
Show InChI InChI=1S/C29H35N5O5S/c1-6-10-26-31-24(7-2)27(28(30)35)34(26)16-20-13-14-22(21(15-20)17-38-5)23-11-8-9-12-25(23)40(36,37)33-29-18(3)19(4)32-39-29/h8-9,11-15,33H,6-7,10,16-17H2,1-5H3,(H2,30,35)
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4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human ETA receptor expressed in CHO-K1 cells in the presence of 0.05 nM [125I]-labeled endothelin 1


Bioorg Med Chem Lett 13: 1093-6 (2003)


BindingDB Entry DOI: 10.7270/Q2NG4PZP
More data for this
Ligand-Target Pair
Angiotensin II receptor (AT-1) type-1


(RAT)
BDBM50125345
PNG
(3-[2'-(3,4-Dimethyl-isoxazol-5-ylsulfamoyl)-2-meth...)
Show SMILES CCCc1nc(CC)c(C(=O)NC)n1Cc1ccc(c(C)c1)-c1ccccc1S(=O)(=O)Nc1onc(C)c1C
Show InChI InChI=1S/C29H35N5O4S/c1-7-11-26-31-24(8-2)27(28(35)30-6)34(26)17-21-14-15-22(18(3)16-21)23-12-9-10-13-25(23)39(36,37)33-29-19(4)20(5)32-38-29/h9-10,12-16,33H,7-8,11,17H2,1-6H3,(H,30,35)
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4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1093-6 (2003)


BindingDB Entry DOI: 10.7270/Q2NG4PZP
More data for this
Ligand-Target Pair
Angiotensin II receptor (AT-1) type-1


(RAT)
BDBM50125340
PNG
(2'-Methoxymethyl-4'-(8-oxo-2-propyl-5,6,7,8-tetrah...)
Show SMILES CCCc1nc2CCCCC(=O)c2n1Cc1ccc(c(COC)c1)-c1ccccc1S(=O)(=O)Nc1onc(C)c1C
Show InChI InChI=1S/C31H36N4O5S/c1-5-10-29-32-26-12-7-8-13-27(36)30(26)35(29)18-22-15-16-24(23(17-22)19-39-4)25-11-6-9-14-28(25)41(37,38)34-31-20(2)21(3)33-40-31/h6,9,11,14-17,34H,5,7-8,10,12-13,18-19H2,1-4H3
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4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1093-6 (2003)


BindingDB Entry DOI: 10.7270/Q2NG4PZP
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50011310
PNG
(CHEMBL3260737)
Show SMILES Clc1ccc(cc1)-c1c(-c2ccncc2)c2nn(Cc3ccc(cc3)C#N)c(=O)n2n(Cc2ccc(cc2)C#N)c1=O
Show InChI InChI=1S/C32H20ClN7O2/c33-27-11-9-25(10-12-27)29-28(26-13-15-36-16-14-26)30-37-38(19-23-5-1-21(17-34)2-6-23)32(42)40(30)39(31(29)41)20-24-7-3-22(18-35)4-8-24/h1-16H,19-20H2
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4.20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis


J Med Chem 56: 9586-600 (2014)


Article DOI: 10.1021/jm4010835
BindingDB Entry DOI: 10.7270/Q24X59B8
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50011316
PNG
(CHEMBL3260743)
Show SMILES CCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccncc3)c(=O)n(Cc3ccc(nc3C)C(F)(F)F)n2c1=O
Show InChI InChI=1S/C26H20ClF3N6O2/c1-3-34-25(38)36-23(33-34)21(16-4-7-19(27)8-5-16)22(17-10-12-31-13-11-17)24(37)35(36)14-18-6-9-20(26(28,29)30)32-15(18)2/h4-13H,3,14H2,1-2H3
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4.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis


J Med Chem 56: 9586-600 (2014)


Article DOI: 10.1021/jm4010835
BindingDB Entry DOI: 10.7270/Q24X59B8
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50011333
PNG
(CHEMBL3260753)
Show SMILES CCn1nc2c(-c3ccc(Cl)cc3)c(-c3cnc(C)nc3)c(=O)n(Cc3ccc(nc3C)C(F)(F)F)n2c1=O
Show InChI InChI=1S/C26H21ClF3N7O2/c1-4-35-25(39)37-23(34-35)21(16-5-8-19(27)9-6-16)22(18-11-31-15(3)32-12-18)24(38)36(37)13-17-7-10-20(26(28,29)30)33-14(17)2/h5-12H,4,13H2,1-3H3
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4.70n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis


J Med Chem 56: 9586-600 (2014)


Article DOI: 10.1021/jm4010835
BindingDB Entry DOI: 10.7270/Q24X59B8
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50117911
PNG
(4'-(2-Butyl-4-oxo-1,3-diaza-spiro[4.4]non-1-en-3-y...)
Show SMILES CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)-c1ccccc1S(=O)(=O)Nc1onc(C)c1C |t:4|
Show InChI InChI=1S/C29H34N4O4S/c1-4-5-12-26-30-29(17-8-9-18-29)28(34)33(26)19-22-13-15-23(16-14-22)24-10-6-7-11-25(24)38(35,36)32-27-20(2)21(3)31-37-27/h6-7,10-11,13-16,32H,4-5,8-9,12,17-19H2,1-3H3
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4.70n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity towards rat Angiotensin II receptor, type 1


J Med Chem 45: 3829-35 (2002)


BindingDB Entry DOI: 10.7270/Q2Z60NDM
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50125359
PNG
(3-[2'-(3,4-Dimethyl-isoxazol-5-ylsulfamoyl)-2-meth...)
Show SMILES CCCc1nc(CC)c(C(N)=O)n1Cc1ccc(c(C)c1)-c1ccccc1S(=O)(=O)Nc1onc(C)c1C
Show InChI InChI=1S/C28H33N5O4S/c1-6-10-25-30-23(7-2)26(27(29)34)33(25)16-20-13-14-21(17(3)15-20)22-11-8-9-12-24(22)38(35,36)32-28-18(4)19(5)31-37-28/h8-9,11-15,32H,6-7,10,16H2,1-5H3,(H2,29,34)
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5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human ETA receptor expressed in CHO-K1 cells in the presence of 0.05 nM [125I]-labeled endothelin 1


Bioorg Med Chem Lett 13: 1093-6 (2003)


BindingDB Entry DOI: 10.7270/Q2NG4PZP
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50213486
PNG
(CHEMBL247515 | N-(4-phenylbutan-2-yl)-5,6-dip-toly...)
Show SMILES CC(CCc1ccccc1)NC(=O)c1cnc(-c2ccc(C)cc2)c(n1)-c1ccc(C)cc1 |w:1.0|
Show InChI InChI=1S/C29H29N3O/c1-20-9-15-24(16-10-20)27-28(25-17-11-21(2)12-18-25)32-26(19-30-27)29(33)31-22(3)13-14-23-7-5-4-6-8-23/h4-12,15-19,22H,13-14H2,1-3H3,(H,31,33)
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5n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 17: 3978-82 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.087
BindingDB Entry DOI: 10.7270/Q2FN15XR
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50011331
PNG
(CHEMBL3260751)
Show SMILES CCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccc(cc3)C#N)c(=O)n(Cc3ccc(cc3)C#N)n2c1=O
Show InChI InChI=1S/C28H19ClN6O2/c1-2-33-28(37)35-26(32-33)24(21-11-13-23(29)14-12-21)25(22-9-7-19(16-31)8-10-22)27(36)34(35)17-20-5-3-18(15-30)4-6-20/h3-14H,2,17H2,1H3
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5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis


J Med Chem 56: 9586-600 (2014)


Article DOI: 10.1021/jm4010835
BindingDB Entry DOI: 10.7270/Q24X59B8
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50011332
PNG
(CHEMBL3260752)
Show SMILES CCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccc(CO)nc3)c(=O)n(Cc3ccc(nc3C)C(F)(F)F)n2c1=O
Show InChI InChI=1S/C27H22ClF3N6O3/c1-3-35-26(40)37-24(34-35)22(16-4-8-19(28)9-5-16)23(17-6-10-20(14-38)32-12-17)25(39)36(37)13-18-7-11-21(27(29,30)31)33-15(18)2/h4-12,38H,3,13-14H2,1-2H3
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5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis


J Med Chem 56: 9586-600 (2014)


Article DOI: 10.1021/jm4010835
BindingDB Entry DOI: 10.7270/Q24X59B8
More data for this
Ligand-Target Pair
Angiotensin II receptor (AT-1) type-1


(RAT)
BDBM50125360
PNG
(2'-Ethoxymethyl-4'-(8-oxo-2-propyl-5,6,7,8-tetrahy...)
Show SMILES CCCc1nc2CCCCC(=O)c2n1Cc1ccc(c(COCC)c1)-c1ccccc1S(=O)(=O)Nc1onc(C)c1C
Show InChI InChI=1S/C32H38N4O5S/c1-5-11-30-33-27-13-8-9-14-28(37)31(27)36(30)19-23-16-17-25(24(18-23)20-40-6-2)26-12-7-10-15-29(26)42(38,39)35-32-21(3)22(4)34-41-32/h7,10,12,15-18,35H,5-6,8-9,11,13-14,19-20H2,1-4H3
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5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1093-6 (2003)


BindingDB Entry DOI: 10.7270/Q2NG4PZP
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50125345
PNG
(3-[2'-(3,4-Dimethyl-isoxazol-5-ylsulfamoyl)-2-meth...)
Show SMILES CCCc1nc(CC)c(C(=O)NC)n1Cc1ccc(c(C)c1)-c1ccccc1S(=O)(=O)Nc1onc(C)c1C
Show InChI InChI=1S/C29H35N5O4S/c1-7-11-26-31-24(8-2)27(28(35)30-6)34(26)17-21-14-15-22(18(3)16-21)23-12-9-10-13-25(23)39(36,37)33-29-19(4)20(5)32-38-29/h9-10,12-16,33H,7-8,11,17H2,1-6H3,(H,30,35)
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5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human ETA receptor expressed in CHO-K1 cells in the presence of 0.05 nM [125I]-labeled endothelin 1


Bioorg Med Chem Lett 13: 1093-6 (2003)


BindingDB Entry DOI: 10.7270/Q2NG4PZP
More data for this
Ligand-Target Pair
Angiotensin II AT1B


(RAT)
BDBM50117910
PNG
(4''-(2-Butyl-4-oxo-1,3-diaza-spiro[4.4]non-1-en-3-...)
Show SMILES CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(c(CN2CCC(C)(C)C2=O)c1)-c1ccccc1S(=O)(=O)Nc1onc(C)c1C |t:4|
Show InChI InChI=1S/C36H45N5O5S/c1-6-7-14-31-37-36(17-10-11-18-36)34(43)41(31)22-26-15-16-28(27(21-26)23-40-20-19-35(4,5)33(40)42)29-12-8-9-13-30(29)47(44,45)39-32-24(2)25(3)38-46-32/h8-9,12-13,15-16,21,39H,6-7,10-11,14,17-20,22-23H2,1-5H3
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6n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity towards rat Angiotensin II receptor, type 1


J Med Chem 45: 3829-35 (2002)


BindingDB Entry DOI: 10.7270/Q2Z60NDM
More data for this
Ligand-Target Pair
Angiotensin II receptor (AT-1) type-1


(RAT)
BDBM50117910
PNG
(4''-(2-Butyl-4-oxo-1,3-diaza-spiro[4.4]non-1-en-3-...)
Show SMILES CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(c(CN2CCC(C)(C)C2=O)c1)-c1ccccc1S(=O)(=O)Nc1onc(C)c1C |t:4|
Show InChI InChI=1S/C36H45N5O5S/c1-6-7-14-31-37-36(17-10-11-18-36)34(43)41(31)22-26-15-16-28(27(21-26)23-40-20-19-35(4,5)33(40)42)29-12-8-9-13-30(29)47(44,45)39-32-24(2)25(3)38-46-32/h8-9,12-13,15-16,21,39H,6-7,10-11,14,17-20,22-23H2,1-5H3
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6n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1093-6 (2003)


BindingDB Entry DOI: 10.7270/Q2NG4PZP
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50125362
PNG
(3-[2'-(3,4-Dimethyl-isoxazol-5-ylsulfamoyl)-2-ethy...)
Show SMILES CCCc1nc(CC)c(C(N)=O)n1Cc1ccc(c(CC)c1)-c1ccccc1S(=O)(=O)Nc1onc(C)c1C
Show InChI InChI=1S/C29H35N5O4S/c1-6-11-26-31-24(8-3)27(28(30)35)34(26)17-20-14-15-22(21(7-2)16-20)23-12-9-10-13-25(23)39(36,37)33-29-18(4)19(5)32-38-29/h9-10,12-16,33H,6-8,11,17H2,1-5H3,(H2,30,35)
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7n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human ETA receptor expressed in CHO-K1 cells in the presence of 0.05 nM [125I]-labeled endothelin 1


Bioorg Med Chem Lett 13: 1093-6 (2003)


BindingDB Entry DOI: 10.7270/Q2NG4PZP
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50125361
PNG
(3-[2'-(3,4-Dimethyl-isoxazol-5-ylsulfamoyl)-2-meth...)
Show SMILES CCCc1nc(CC)c(C(=O)NC)n1Cc1ccc(c(COC)c1)-c1ccccc1S(=O)(=O)Nc1onc(C)c1C
Show InChI InChI=1S/C30H37N5O5S/c1-7-11-27-32-25(8-2)28(29(36)31-5)35(27)17-21-14-15-23(22(16-21)18-39-6)24-12-9-10-13-26(24)41(37,38)34-30-19(3)20(4)33-40-30/h9-10,12-16,34H,7-8,11,17-18H2,1-6H3,(H,31,36)
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7n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human ETA receptor expressed in CHO-K1 cells in the presence of 0.05 nM [125I]-labeled endothelin 1


Bioorg Med Chem Lett 13: 1093-6 (2003)


BindingDB Entry DOI: 10.7270/Q2NG4PZP
More data for this
Ligand-Target Pair
Angiotensin II receptor (AT-1) type-1


(RAT)
BDBM50125358
PNG
(3-[2'-(3,4-Dimethyl-isoxazol-5-ylsulfamoyl)-biphen...)
Show SMILES CCCc1nc(CC)c(C(N)=O)n1Cc1ccc(cc1)-c1ccccc1S(=O)(=O)Nc1onc(C)c1C
Show InChI InChI=1S/C27H31N5O4S/c1-5-9-24-29-22(6-2)25(26(28)33)32(24)16-19-12-14-20(15-13-19)21-10-7-8-11-23(21)37(34,35)31-27-17(3)18(4)30-36-27/h7-8,10-15,31H,5-6,9,16H2,1-4H3,(H2,28,33)
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7n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1093-6 (2003)


BindingDB Entry DOI: 10.7270/Q2NG4PZP
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50125356
PNG
(3-[2'-(3,4-Dimethyl-isoxazol-5-ylsulfamoyl)-2-(2-f...)
Show SMILES CCCc1nc(CC)c(C(N)=O)n1Cc1ccc(c(COCCF)c1)-c1ccccc1S(=O)(=O)Nc1onc(C)c1C
Show InChI InChI=1S/C30H36FN5O5S/c1-5-9-27-33-25(6-2)28(29(32)37)36(27)17-21-12-13-23(22(16-21)18-40-15-14-31)24-10-7-8-11-26(24)42(38,39)35-30-19(3)20(4)34-41-30/h7-8,10-13,16,35H,5-6,9,14-15,17-18H2,1-4H3,(H2,32,37)
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8n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human ETA receptor expressed in CHO-K1 cells in the presence of 0.05 nM [125I]-labeled endothelin 1


Bioorg Med Chem Lett 13: 1093-6 (2003)


BindingDB Entry DOI: 10.7270/Q2NG4PZP
More data for this
Ligand-Target Pair
Angiotensin II receptor (AT-1) type-1


(RAT)
BDBM50125361
PNG
(3-[2'-(3,4-Dimethyl-isoxazol-5-ylsulfamoyl)-2-meth...)
Show SMILES CCCc1nc(CC)c(C(=O)NC)n1Cc1ccc(c(COC)c1)-c1ccccc1S(=O)(=O)Nc1onc(C)c1C
Show InChI InChI=1S/C30H37N5O5S/c1-7-11-27-32-25(8-2)28(29(36)31-5)35(27)17-21-14-15-23(22(16-21)18-39-6)24-12-9-10-13-26(24)41(37,38)34-30-19(3)20(4)33-40-30/h9-10,12-16,34H,7-8,11,17-18H2,1-6H3,(H,31,36)
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8n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1093-6 (2003)


BindingDB Entry DOI: 10.7270/Q2NG4PZP
More data for this
Ligand-Target Pair
Angiotensin II receptor (AT-1) type-1


(RAT)
BDBM50125341
PNG
(4'-(8-Oxo-2-propyl-5,6,7,8-tetrahydro-4H-cyclohept...)
Show SMILES CCCc1nc2CCCCC(=O)c2n1Cc1ccc(cc1)-c1ccccc1S(=O)(=O)Nc1onc(C)c1C
Show InChI InChI=1S/C29H32N4O4S/c1-4-9-27-30-24-11-6-7-12-25(34)28(24)33(27)18-21-14-16-22(17-15-21)23-10-5-8-13-26(23)38(35,36)32-29-19(2)20(3)31-37-29/h5,8,10,13-17,32H,4,6-7,9,11-12,18H2,1-3H3
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8n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1093-6 (2003)


BindingDB Entry DOI: 10.7270/Q2NG4PZP
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50011317
PNG
(CHEMBL3260744)
Show SMILES CCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccncc3C)c(=O)n(Cc3ccc(nc3C)C(F)(F)F)n2c1=O |(16.96,-15.83,;17.73,-14.5,;16.96,-13.17,;15.43,-13.01,;15.11,-11.5,;13.78,-10.73,;12.44,-11.51,;12.44,-13.05,;11.11,-13.82,;9.77,-13.05,;8.44,-13.82,;9.77,-11.51,;11.11,-10.74,;13.77,-9.2,;12.44,-8.43,;11.11,-9.2,;9.77,-8.43,;9.77,-6.89,;11.1,-6.12,;12.44,-6.89,;13.78,-5.75,;15.1,-8.42,;15.1,-6.89,;16.44,-9.19,;17.77,-8.42,;17.76,-6.87,;16.42,-6.12,;16.41,-4.58,;17.75,-3.79,;19.09,-4.55,;19.1,-6.1,;20.44,-6.86,;17.74,-2.25,;19.06,-1.47,;16.4,-1.49,;17.72,-.7,;16.44,-10.73,;17.58,-11.76,;19.09,-11.44,)|
Show InChI InChI=1S/C27H22ClF3N6O2/c1-4-35-26(39)37-24(34-35)22(17-5-8-19(28)9-6-17)23(20-11-12-32-13-15(20)2)25(38)36(37)14-18-7-10-21(27(29,30)31)33-16(18)3/h5-13H,4,14H2,1-3H3
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8.40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis


J Med Chem 56: 9586-600 (2014)


Article DOI: 10.1021/jm4010835
BindingDB Entry DOI: 10.7270/Q24X59B8
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50011314
PNG
(CHEMBL3260741)
Show SMILES Cc1nc(ccc1Cn1n2c(nn(C)c2=O)c(-c2ccc(Cl)cc2)c(-c2ccncc2)c1=O)C(F)(F)F
Show InChI InChI=1S/C25H18ClF3N6O2/c1-14-17(5-8-19(31-14)25(27,28)29)13-34-23(36)21(16-9-11-30-12-10-16)20(15-3-6-18(26)7-4-15)22-32-33(2)24(37)35(22)34/h3-12H,13H2,1-2H3
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9n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis


J Med Chem 56: 9586-600 (2014)


Article DOI: 10.1021/jm4010835
BindingDB Entry DOI: 10.7270/Q24X59B8
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50117910
PNG
(4''-(2-Butyl-4-oxo-1,3-diaza-spiro[4.4]non-1-en-3-...)
Show SMILES CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(c(CN2CCC(C)(C)C2=O)c1)-c1ccccc1S(=O)(=O)Nc1onc(C)c1C |t:4|
Show InChI InChI=1S/C36H45N5O5S/c1-6-7-14-31-37-36(17-10-11-18-36)34(43)41(31)22-26-15-16-28(27(21-26)23-40-20-19-35(4,5)33(40)42)29-12-8-9-13-30(29)47(44,45)39-32-24(2)25(3)38-46-32/h8-9,12-13,15-16,21,39H,6-7,10-11,14,17-20,22-23H2,1-5H3
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10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity towards human Angiotensin II receptor, type 1


J Med Chem 45: 3829-35 (2002)


BindingDB Entry DOI: 10.7270/Q2Z60NDM
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50011307
PNG
(CHEMBL3260734)
Show SMILES COc1nn2c(nn(Cc3ccc(nc3)C(F)(F)F)c2=O)c(-c2ccncc2)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C24H16ClF3N6O2/c1-36-22-20(15-3-5-17(25)6-4-15)19(16-8-10-29-11-9-16)21-31-33(23(35)34(21)32-22)13-14-2-7-18(30-12-14)24(26,27)28/h2-12H,13H2,1H3
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10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis


J Med Chem 56: 9586-600 (2014)


Article DOI: 10.1021/jm4010835
BindingDB Entry DOI: 10.7270/Q24X59B8
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50356013
PNG
(CHEMBL1911374 | CHEMBL1911375)
Show SMILES FC(F)(F)c1ccc(Cn2nc3c(-c4ccncc4)c(cnn3c2=O)-c2ccc(Cl)cc2)cn1
Show InChI InChI=1S/C23H14ClF3N6O/c24-17-4-2-15(3-5-17)18-12-30-33-21(20(18)16-7-9-28-10-8-16)31-32(22(33)34)13-14-1-6-19(29-11-14)23(25,26)27/h1-12H,13H2
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12n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis


J Med Chem 56: 9586-600 (2014)


Article DOI: 10.1021/jm4010835
BindingDB Entry DOI: 10.7270/Q24X59B8
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50011329
PNG
(CHEMBL3260749)
Show SMILES CCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccc(cc3)C#N)c(=O)n(Cc3ccc(C)cc3)n2c1=O
Show InChI InChI=1S/C28H22ClN5O2/c1-3-32-28(36)34-26(31-32)24(21-12-14-23(29)15-13-21)25(22-10-8-19(16-30)9-11-22)27(35)33(34)17-20-6-4-18(2)5-7-20/h4-15H,3,17H2,1-2H3
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12n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor expressed in CHO cells by radioligand displacement based scintillation counting analysis


J Med Chem 56: 9586-600 (2014)


Article DOI: 10.1021/jm4010835
BindingDB Entry DOI: 10.7270/Q24X59B8
More data for this
Ligand-Target Pair
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