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Compile Data Set for Download or QSAR

Found 4920 hits with Last Name = 'zhang' and Initial = 'r'   
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))
BDBM50122692
PNG
(CHEMBL282336 | N-[2'-(3,4-Dimethyl-isoxazol-5-ylsu...)
Show SMILES CN(Cc1cc(ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C)-c1ncco1)C(=O)Cc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C31H27F3N4O5S/c1-19-20(2)36-43-29(19)37-44(40,41)27-7-5-4-6-26(27)25-13-10-22(30-35-14-15-42-30)17-23(25)18-38(3)28(39)16-21-8-11-24(12-9-21)31(32,33)34/h4-15,17,37H,16,18H2,1-3H3
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0.00100n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human endothelin A receptor expressed in CHO cells


J Med Chem 46: 125-37 (2002)


Article DOI: 10.1021/jm020289q
BindingDB Entry DOI: 10.7270/Q2348M3R
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50122693
PNG
(CHEMBL29346 | N-[2'-(3,4-Dimethyl-isoxazol-5-ylsul...)
Show SMILES CN(Cc1cc(ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C)-c1ncco1)C(=O)CCc1ccccc1
Show InChI InChI=1S/C31H30N4O5S/c1-21-22(2)33-40-30(21)34-41(37,38)28-12-8-7-11-27(28)26-15-14-24(31-32-17-18-39-31)19-25(26)20-35(3)29(36)16-13-23-9-5-4-6-10-23/h4-12,14-15,17-19,34H,13,16,20H2,1-3H3
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0.00400n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human endothelin A receptor expressed in CHO cells


J Med Chem 46: 125-37 (2002)


Article DOI: 10.1021/jm020289q
BindingDB Entry DOI: 10.7270/Q2348M3R
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50122706
PNG
(2'-(3-Methyl-2-oxo-imidazolidin-1-ylmethyl)-4'-oxa...)
Show SMILES CN1CCN(Cc2cc(ccc2-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)-c2ncco2)C1=O
Show InChI InChI=1S/C25H25N5O5S/c1-16-17(2)27-35-23(16)28-36(32,33)22-7-5-4-6-21(22)20-9-8-18(24-26-10-13-34-24)14-19(20)15-30-12-11-29(3)25(30)31/h4-10,13-14,28H,11-12,15H2,1-3H3
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0.00400n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human endothelin A receptor expressed in CHO cells


J Med Chem 46: 125-37 (2002)


Article DOI: 10.1021/jm020289q
BindingDB Entry DOI: 10.7270/Q2348M3R
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50122694
PNG
(2'-(3,3-Dimethyl-2-oxo-pyrrolidin-1-ylmethyl)-4'-o...)
Show SMILES Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(cc2CN2CCC(C)(C)C2=O)-c2ncco2)c1C
Show InChI InChI=1S/C27H28N4O5S/c1-17-18(2)29-36-24(17)30-37(33,34)23-8-6-5-7-22(23)21-10-9-19(25-28-12-14-35-25)15-20(21)16-31-13-11-27(3,4)26(31)32/h5-10,12,14-15,30H,11,13,16H2,1-4H3
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0.00500n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human endothelin A receptor expressed in CHO cells


J Med Chem 46: 125-37 (2002)


Article DOI: 10.1021/jm020289q
BindingDB Entry DOI: 10.7270/Q2348M3R
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50122686
PNG
(1-Methyl-1H-indole-2-carboxylic acid [2'-(3,4-dime...)
Show SMILES CN(Cc1cc(ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C)-c1ncco1)C(=O)c1cc2ccccc2n1C
Show InChI InChI=1S/C32H29N5O5S/c1-20-21(2)34-42-30(20)35-43(39,40)29-12-8-6-10-26(29)25-14-13-23(31-33-15-16-41-31)17-24(25)19-36(3)32(38)28-18-22-9-5-7-11-27(22)37(28)4/h5-18,35H,19H2,1-4H3
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0.00500n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human endothelin A receptor expressed in CHO cells


J Med Chem 46: 125-37 (2002)


Article DOI: 10.1021/jm020289q
BindingDB Entry DOI: 10.7270/Q2348M3R
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50122715
PNG
(3,5-Dichloro-N-[2'-(3,4-dimethyl-isoxazol-5-ylsulf...)
Show SMILES CN(Cc1cc(ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C)-c1ncco1)C(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C29H24Cl2N4O5S/c1-17-18(2)33-40-27(17)34-41(37,38)26-7-5-4-6-25(26)24-9-8-19(28-32-10-11-39-28)12-21(24)16-35(3)29(36)20-13-22(30)15-23(31)14-20/h4-15,34H,16H2,1-3H3
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0.00900n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human endothelin A receptor expressed in CHO cells


J Med Chem 46: 125-37 (2002)


Article DOI: 10.1021/jm020289q
BindingDB Entry DOI: 10.7270/Q2348M3R
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50122712
PNG
(CHEMBL440780 | N-[2'-(3,4-Dimethyl-isoxazol-5-ylsu...)
Show SMILES CN(Cc1cc(ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C)-c1ncco1)C(=O)Cc1ccccc1
Show InChI InChI=1S/C30H28N4O5S/c1-20-21(2)32-39-29(20)33-40(36,37)27-12-8-7-11-26(27)25-14-13-23(30-31-15-16-38-30)18-24(25)19-34(3)28(35)17-22-9-5-4-6-10-22/h4-16,18,33H,17,19H2,1-3H3
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0.0100n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human endothelin A receptor expressed in CHO cells


J Med Chem 46: 125-37 (2002)


Article DOI: 10.1021/jm020289q
BindingDB Entry DOI: 10.7270/Q2348M3R
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50122676
PNG
(CHEMBL274489 | N-[2'-(4,5-Dimethyl-isoxazol-3-ylsu...)
Show SMILES CN(C(=O)CC(C)(C)C)c1cc(ccc1-c1ccccc1S(=O)(=O)Nc1noc(C)c1C)-c1ncco1
Show InChI InChI=1S/C27H30N4O5S/c1-17-18(2)36-29-25(17)30-37(33,34)23-10-8-7-9-21(23)20-12-11-19(26-28-13-14-35-26)15-22(20)31(6)24(32)16-27(3,4)5/h7-15H,16H2,1-6H3,(H,29,30)
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0.0100n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human endothelin A receptor expressed in CHO cells


J Med Chem 46: 125-37 (2002)


Article DOI: 10.1021/jm020289q
BindingDB Entry DOI: 10.7270/Q2348M3R
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50122697
PNG
(2'-[(Methyl-phenyl-amino)-methyl]-4'-oxazol-2-yl-b...)
Show SMILES CN(Cc1cc(ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C)-c1ncco1)c1ccccc1
Show InChI InChI=1S/C28H26N4O4S/c1-19-20(2)30-36-27(19)31-37(33,34)26-12-8-7-11-25(26)24-14-13-21(28-29-15-16-35-28)17-22(24)18-32(3)23-9-5-4-6-10-23/h4-17,31H,18H2,1-3H3
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0.0200n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human endothelin A receptor expressed in CHO cells


J Med Chem 46: 125-37 (2002)


Article DOI: 10.1021/jm020289q
BindingDB Entry DOI: 10.7270/Q2348M3R
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50122700
PNG
(4'-Oxazol-2-yl-2'-(3-trifluoromethyl-pyrazol-1-ylm...)
Show SMILES Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(cc2Cn2ccc(n2)C(F)(F)F)-c2ncco2)c1C
Show InChI InChI=1S/C25H20F3N5O4S/c1-15-16(2)31-37-23(15)32-38(34,35)21-6-4-3-5-20(21)19-8-7-17(24-29-10-12-36-24)13-18(19)14-33-11-9-22(30-33)25(26,27)28/h3-13,32H,14H2,1-2H3
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0.0200n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human endothelin A receptor expressed in CHO cells


J Med Chem 46: 125-37 (2002)


Article DOI: 10.1021/jm020289q
BindingDB Entry DOI: 10.7270/Q2348M3R
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50122707
PNG
(CHEMBL281659 | N-[2'-(3,4-Dimethyl-isoxazol-5-ylsu...)
Show SMILES CN(Cc1cc(ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C)-c1ncco1)C(=O)CC(C)(C)C
Show InChI InChI=1S/C28H32N4O5S/c1-18-19(2)30-37-26(18)31-38(34,35)24-10-8-7-9-23(24)22-12-11-20(27-29-13-14-36-27)15-21(22)17-32(6)25(33)16-28(3,4)5/h7-15,31H,16-17H2,1-6H3
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0.0200n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human endothelin A receptor expressed in CHO cells


J Med Chem 46: 125-37 (2002)


Article DOI: 10.1021/jm020289q
BindingDB Entry DOI: 10.7270/Q2348M3R
More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))
BDBM280795
PNG
((S)-3-(2-{4-amino-2-[6- fluoro-1-(2-fluorobenzyl)-...)
Show SMILES CC(C)(Cc1csc(n1)[C@]1(C)C(=O)Nc2nc(nc(N)c12)-c1nn(Cc2ccccc2F)c2cc(F)ccc12)C(O)=O
Show InChI InChI=1S/C29H25F2N7O3S/c1-28(2,27(40)41)11-16-13-42-26(33-16)29(3)20-22(32)34-24(35-23(20)36-25(29)39)21-17-9-8-15(30)10-19(17)38(37-21)12-14-6-4-5-7-18(14)31/h4-10,13H,11-12H2,1-3H3,(H,40,41)(H3,32,34,35,36,39)/t29-/m0/s1
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0.0220n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The binding potencies of sGC compounds to the human recombinant sGC enzyme were determined in a Size Exclusion Chromatography (SEC) competition bindi...


US Patent US10030027 (2018)

More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))
BDBM280822
PNG
((S)-2-(3-(4-{4-amino-2- [1-(2-fluorobenzyl)-1H- py...)
Show SMILES CC(C)(NC(=O)CCc1ccc(cc1)[C@]1(C)C(=O)Nc2nc(nc(N)c12)-c1nn(Cc2ccccc2F)c2ncccc12)C(O)=O
Show InChI InChI=1S/C33H31FN8O4/c1-32(2,31(45)46)40-23(43)15-12-18-10-13-20(14-11-18)33(3)24-26(35)37-28(38-27(24)39-30(33)44)25-21-8-6-16-36-29(21)42(41-25)17-19-7-4-5-9-22(19)34/h4-11,13-14,16H,12,15,17H2,1-3H3,(H,40,43)(H,45,46)(H3,35,37,38,39,44)/t33-/m0/s1
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0.0260n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The binding potencies of sGC compounds to the human recombinant sGC enzyme were determined in a Size Exclusion Chromatography (SEC) competition bindi...


US Patent US10030027 (2018)

More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))
BDBM280911
PNG
(3-(2-{4-amino-2- [6-chloro-1-(2- fluoro-3-methyl- ...)
Show SMILES Cc1cccc(Cn2nc(-c3nc4NC(=O)C(C)(c5nc(CC(C)(C)C(O)=O)co5)c4c(N)n3)c3ccc(Cl)cc23)c1F
Show InChI InChI=1S/C30H27ClFN7O4/c1-14-6-5-7-15(21(14)32)12-39-19-10-16(31)8-9-18(19)22(38-39)25-35-23(33)20-24(36-25)37-26(40)30(20,4)27-34-17(13-43-27)11-29(2,3)28(41)42/h5-10,13H,11-12H2,1-4H3,(H,41,42)(H3,33,35,36,37,40)
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0.0290n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The binding potencies of sGC compounds to the human recombinant sGC enzyme were determined in a Size Exclusion Chromatography (SEC) competition bindi...


US Patent US10030027 (2018)

More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50122681
PNG
(CHEMBL27855 | N-[2'-(3,4-Dimethyl-isoxazol-5-ylsul...)
Show SMILES CN(Cc1cc(ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C)-c1ncco1)C(=O)C(C)(C)C
Show InChI InChI=1S/C27H30N4O5S/c1-17-18(2)29-36-24(17)30-37(33,34)23-10-8-7-9-22(23)21-12-11-19(25-28-13-14-35-25)15-20(21)16-31(6)26(32)27(3,4)5/h7-15,30H,16H2,1-6H3
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0.0300n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human endothelin A receptor expressed in CHO cells


J Med Chem 46: 125-37 (2002)


Article DOI: 10.1021/jm020289q
BindingDB Entry DOI: 10.7270/Q2348M3R
More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))
BDBM280876
PNG
(3-(2-{4-amino- 2-[1-(cyclohexyl- methyl)-1H- pyraz...)
Show SMILES CC(C)(Cc1coc(n1)C1(C)C(=O)Nc2nc(nc(N)c12)-c1nn(CC2CCCCC2)c2ncccc12)C(O)=O
Show InChI InChI=1S/C28H32N8O4/c1-27(2,26(38)39)12-16-14-40-25(31-16)28(3)18-20(29)32-22(33-21(18)34-24(28)37)19-17-10-7-11-30-23(17)36(35-19)13-15-8-5-4-6-9-15/h7,10-11,14-15H,4-6,8-9,12-13H2,1-3H3,(H,38,39)(H3,29,32,33,34,37)
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0.0310n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The binding potencies of sGC compounds to the human recombinant sGC enzyme were determined in a Size Exclusion Chromatography (SEC) competition bindi...


US Patent US10030027 (2018)

More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))
BDBM280914
PNG
((S)-3-(2-{4-amino- 2-[6-chloro-1- (2,3,6-trifluoro...)
Show SMILES CC(C)(Cc1csc(n1)[C@]1(C)C(=O)Nc2nc(nc(N)c12)-c1nn(Cc2c(F)ccc(F)c2F)c2cc(Cl)ccc12)C(O)=O
Show InChI InChI=1S/C29H23ClF3N7O3S/c1-28(2,27(42)43)9-13-11-44-26(35-13)29(3)19-22(34)36-24(37-23(19)38-25(29)41)21-14-5-4-12(30)8-18(14)40(39-21)10-15-16(31)6-7-17(32)20(15)33/h4-8,11H,9-10H2,1-3H3,(H,42,43)(H3,34,36,37,38,41)/t29-/m0/s1
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0.0310n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The binding potencies of sGC compounds to the human recombinant sGC enzyme were determined in a Size Exclusion Chromatography (SEC) competition bindi...


US Patent US10030027 (2018)

More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))
BDBM280904
PNG
(3-(2-{4-amino-2- [6-chloro-1-(2,3- difluorobenzyl)...)
Show SMILES CC(C)(Cc1coc(n1)C1(C)C(=O)Nc2nc(nc(N)c12)-c1nn(Cc2cccc(F)c2F)c2cc(Cl)ccc12)C(O)=O
Show InChI InChI=1S/C29H24ClF2N7O4/c1-28(2,27(41)42)10-15-12-43-26(34-15)29(3)19-22(33)35-24(36-23(19)37-25(29)40)21-16-8-7-14(30)9-18(16)39(38-21)11-13-5-4-6-17(31)20(13)32/h4-9,12H,10-11H2,1-3H3,(H,41,42)(H3,33,35,36,37,40)
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0.0310n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The binding potencies of sGC compounds to the human recombinant sGC enzyme were determined in a Size Exclusion Chromatography (SEC) competition bindi...


US Patent US10030027 (2018)

More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))
BDBM280821
PNG
((S)-(3-(4-{4-Amino-2-[1-(2-fluorobenzyl)-1H-pyrazo...)
Show SMILES C[C@]1(C(=O)Nc2nc(nc(N)c12)-c1nn(Cc2ccccc2F)c2ncccc12)c1ccc(CCC(=O)NCC(O)=O)cc1
Show InChI InChI=1S/C31H27FN8O4/c1-31(19-11-8-17(9-12-19)10-13-22(41)35-15-23(42)43)24-26(33)36-28(37-27(24)38-30(31)44)25-20-6-4-14-34-29(20)40(39-25)16-18-5-2-3-7-21(18)32/h2-9,11-12,14H,10,13,15-16H2,1H3,(H,35,41)(H,42,43)(H3,33,36,37,38,44)/t31-/m0/s1
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0.0390n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The binding potencies of sGC compounds to the human recombinant sGC enzyme were determined in a Size Exclusion Chromatography (SEC) competition bindi...


US Patent US10030027 (2018)

More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50122698
PNG
(CHEMBL28863 | N-[2'-(3,4-Dimethyl-isoxazol-5-ylsul...)
Show SMILES CC(C)C(=O)N(C)Cc1cc(ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C)-c1ncco1
Show InChI InChI=1S/C26H28N4O5S/c1-16(2)26(31)30(5)15-20-14-19(25-27-12-13-34-25)10-11-21(20)22-8-6-7-9-23(22)36(32,33)29-24-17(3)18(4)28-35-24/h6-14,16,29H,15H2,1-5H3
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0.0400n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human endothelin A receptor expressed in CHO cells


J Med Chem 46: 125-37 (2002)


Article DOI: 10.1021/jm020289q
BindingDB Entry DOI: 10.7270/Q2348M3R
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50122713
PNG
(CHEMBL282359 | N-[2'-(3,4-Dimethyl-isoxazol-5-ylsu...)
Show SMILES CN(Cc1cc(ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C)-c1ncco1)C(=O)c1ccccc1
Show InChI InChI=1S/C29H26N4O5S/c1-19-20(2)31-38-27(19)32-39(35,36)26-12-8-7-11-25(26)24-14-13-22(28-30-15-16-37-28)17-23(24)18-33(3)29(34)21-9-5-4-6-10-21/h4-17,32H,18H2,1-3H3
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0.0400n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human endothelin A receptor expressed in CHO cells


J Med Chem 46: 125-37 (2002)


Article DOI: 10.1021/jm020289q
BindingDB Entry DOI: 10.7270/Q2348M3R
More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))
BDBM280918
PNG
((S)-3-(2-{4-amino- 2-[6-fluoro-1-(3- fluorobenzyl)...)
Show SMILES CC(C)(Cc1csc(n1)[C@]1(C)C(=O)Nc2nc(nc(N)c12)-c1nn(Cc2cccc(F)c2)c2cc(F)ccc12)C(O)=O
Show InChI InChI=1S/C29H25F2N7O3S/c1-28(2,27(40)41)11-17-13-42-26(33-17)29(3)20-22(32)34-24(35-23(20)36-25(29)39)21-18-8-7-16(31)10-19(18)38(37-21)12-14-5-4-6-15(30)9-14/h4-10,13H,11-12H2,1-3H3,(H,40,41)(H3,32,34,35,36,39)/t29-/m0/s1
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0.0410n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The binding potencies of sGC compounds to the human recombinant sGC enzyme were determined in a Size Exclusion Chromatography (SEC) competition bindi...


US Patent US10030027 (2018)

More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))
BDBM280824
PNG
((5S,2S)-2-(3-(4-{4- amino-2-[1-(2- fluorobenzyl)-1...)
Show SMILES CC[C@H](NC(=O)CCc1ccc(cc1)[C@]1(C)C(=O)Nc2nc(nc(N)c12)-c1nn(Cc2ccccc2F)c2ncccc12)C(O)=O
Show InChI InChI=1S/C33H31FN8O4/c1-3-23(31(44)45)37-24(43)15-12-18-10-13-20(14-11-18)33(2)25-27(35)38-29(39-28(25)40-32(33)46)26-21-8-6-16-36-30(21)42(41-26)17-19-7-4-5-9-22(19)34/h4-11,13-14,16,23H,3,12,15,17H2,1-2H3,(H,37,43)(H,44,45)(H3,35,38,39,40,46)/t23-,33-/m0/s1
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0.0420n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The binding potencies of sGC compounds to the human recombinant sGC enzyme were determined in a Size Exclusion Chromatography (SEC) competition bindi...


US Patent US10030027 (2018)

More data for this
Ligand-Target Pair
Benzodiazepine receptors; peripheral & central


(Rattus norvegicus (rat))
BDBM50122293
PNG
(CHEMBL401000 | CHEMBL63064 | N-(2,5-Dimethoxy-benz...)
Show SMILES COc1ccc(OC)c(CN(C(C)=O)c2cc(F)ccc2Oc2ccccc2)c1
Show InChI InChI=1S/C23H22FNO4/c1-16(26)25(15-17-13-20(27-2)10-12-22(17)28-3)21-14-18(24)9-11-23(21)29-19-7-5-4-6-8-19/h4-14H,15H2,1-3H3
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0.0430n/an/an/an/an/an/an/an/a



National Institute of Radiological Sciences

Curated by ChEMBL


Assay Description
In vitro binding affinity for PBR (peripheral benzodiazepine receptor) in rat brain


Bioorg Med Chem Lett 13: 201-4 (2002)


Article DOI: 10.1016/s0960-894x(02)00886-7
BindingDB Entry DOI: 10.7270/Q2PZ585X
More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))
BDBM280823
PNG
((5S)-(3-(4-{4-amino-2-[1- (2-fluorobenzyl)-1H- pyr...)
Show SMILES C[C@H](NC(=O)CCc1ccc(cc1)[C@]1(C)C(=O)Nc2nc(nc(N)c12)-c1nn(Cc2ccccc2F)c2ncccc12)C(O)=O
Show InChI InChI=1S/C32H29FN8O4/c1-17(30(43)44)36-23(42)14-11-18-9-12-20(13-10-18)32(2)24-26(34)37-28(38-27(24)39-31(32)45)25-21-7-5-15-35-29(21)41(40-25)16-19-6-3-4-8-22(19)33/h3-10,12-13,15,17H,11,14,16H2,1-2H3,(H,36,42)(H,43,44)(H3,34,37,38,39,45)/t17-,32-/m0/s1
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0.0450n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The binding potencies of sGC compounds to the human recombinant sGC enzyme were determined in a Size Exclusion Chromatography (SEC) competition bindi...


US Patent US10030027 (2018)

More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50122684
PNG
(2'-(4,4-Dimethyl-2-oxo-pyrrolidin-1-ylmethyl)-4'-o...)
Show SMILES Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(cc2CN2CC(C)(C)CC2=O)-c2ncco2)c1C
Show InChI InChI=1S/C27H28N4O5S/c1-17-18(2)29-36-25(17)30-37(33,34)23-8-6-5-7-22(23)21-10-9-19(26-28-11-12-35-26)13-20(21)15-31-16-27(3,4)14-24(31)32/h5-13,30H,14-16H2,1-4H3
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0.0450n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human endothelin A receptor expressed in CHO cells


J Med Chem 46: 125-37 (2002)


Article DOI: 10.1021/jm020289q
BindingDB Entry DOI: 10.7270/Q2348M3R
More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))
BDBM280740
PNG
(3-(2-{4-Amino-2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,...)
Show SMILES CC(C)(Cc1coc(n1)C1(C)C(=O)Nc2nc(nc(N)c12)-c1nn(Cc2ccccc2F)c2ncccc12)C(O)=O
Show InChI InChI=1S/C28H25FN8O4/c1-27(2,26(39)40)11-15-13-41-25(32-15)28(3)18-20(30)33-22(34-21(18)35-24(28)38)19-16-8-6-10-31-23(16)37(36-19)12-14-7-4-5-9-17(14)29/h4-10,13H,11-12H2,1-3H3,(H,39,40)(H3,30,33,34,35,38)
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0.0470n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The binding potencies of sGC compounds to the human recombinant sGC enzyme were determined in a Size Exclusion Chromatography (SEC) competition bindi...


US Patent US10030027 (2018)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM16318
PNG
(3-({5-cyano-6-[(2,2-dimethylpropyl)(methyl)amino]-...)
Show SMILES CNc1nc(Nc2cc(ccc2C)C(=O)NOC)c(C#N)c(n1)N(C)CC(C)(C)C
Show InChI InChI=1S/C21H29N7O2/c1-13-8-9-14(19(29)27-30-7)10-16(13)24-17-15(11-22)18(26-20(23-5)25-17)28(6)12-21(2,3)4/h8-10H,12H2,1-7H3,(H,27,29)(H2,23,24,25,26)
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0.0470 -58.4n/an/an/an/an/a7.422



Bristol-Myers Squibb Company



Assay Description
The kinase activity was determined by quantitation of the amount of radioactive phosphate transferred to myelin basic protein (MBP) with or without i...


J Med Chem 48: 6261-70 (2005)


Article DOI: 10.1021/jm0503594
BindingDB Entry DOI: 10.7270/Q25X276T
More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))
BDBM280973
PNG
(4-Amino-2-[1-(2-fluorobenzyl)-1H-indazol-3-yl]-5-m...)
Show SMILES CC(C)(Cc1coc(n1)C1(C)C(=O)Nc2nc(nc(N)c12)-c1nn(Cc2ccccc2F)c2ccccc12)c1nn[nH]n1
Show InChI InChI=1S/C29H26FN11O2/c1-28(2,25-36-39-40-37-25)12-16-14-43-27(32-16)29(3)20-22(31)33-24(34-23(20)35-26(29)42)21-17-9-5-7-11-19(17)41(38-21)13-15-8-4-6-10-18(15)30/h4-11,14H,12-13H2,1-3H3,(H,36,37,39,40)(H3,31,33,34,35,42)
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0.0480n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The binding potencies of sGC compounds to the human recombinant sGC enzyme were determined in a Size Exclusion Chromatography (SEC) competition bindi...


US Patent US10030027 (2018)

More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))
BDBM280913
PNG
(3-(2-{4-amino-2- [6-chloro-1-(2,3,6- trifluorobenz...)
Show SMILES CC(C)(Cc1coc(n1)C1(C)C(=O)Nc2nc(nc(N)c12)-c1nn(Cc2c(F)ccc(F)c2F)c2cc(Cl)ccc12)C(O)=O
Show InChI InChI=1S/C29H23ClF3N7O4/c1-28(2,27(42)43)9-13-11-44-26(35-13)29(3)19-22(34)36-24(37-23(19)38-25(29)41)21-14-5-4-12(30)8-18(14)40(39-21)10-15-16(31)6-7-17(32)20(15)33/h4-8,11H,9-10H2,1-3H3,(H,42,43)(H3,34,36,37,38,41)
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0.0490n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The binding potencies of sGC compounds to the human recombinant sGC enzyme were determined in a Size Exclusion Chromatography (SEC) competition bindi...


US Patent US10030027 (2018)

More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50122690
PNG
(CHEMBL28963 | N-Cyclopropyl-N-[2'-(3,4-dimethyl-is...)
Show SMILES CC(C)C(=O)N(Cc1cc(ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C)-c1ncco1)C1CC1
Show InChI InChI=1S/C28H30N4O5S/c1-17(2)28(33)32(22-10-11-22)16-21-15-20(27-29-13-14-36-27)9-12-23(21)24-7-5-6-8-25(24)38(34,35)31-26-18(3)19(4)30-37-26/h5-9,12-15,17,22,31H,10-11,16H2,1-4H3
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0.0500n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human endothelin A receptor expressed in CHO cells


J Med Chem 46: 125-37 (2002)


Article DOI: 10.1021/jm020289q
BindingDB Entry DOI: 10.7270/Q2348M3R
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50122696
PNG
(CHEMBL281549 | N-[2'-(3,4-Dimethyl-isoxazol-5-ylsu...)
Show SMILES CN(Cc1cc(ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C)-c1ncco1)C(=O)CC(F)(F)F
Show InChI InChI=1S/C25H23F3N4O5S/c1-15-16(2)30-37-23(15)31-38(34,35)21-7-5-4-6-20(21)19-9-8-17(24-29-10-11-36-24)12-18(19)14-32(3)22(33)13-25(26,27)28/h4-12,31H,13-14H2,1-3H3
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0.0500n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human endothelin A receptor expressed in CHO cells


J Med Chem 46: 125-37 (2002)


Article DOI: 10.1021/jm020289q
BindingDB Entry DOI: 10.7270/Q2348M3R
More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))
BDBM280945
PNG
(3-(2-{4-amino-2- [1-(3-fluoro- benzyl)-1H- indazol...)
Show SMILES CC(C)(Cc1coc(n1)C1(C)C(=O)Nc2nc(nc(N)c12)-c1nn(Cc2cccc(F)c2)c2ccccc12)C(O)=O
Show InChI InChI=1S/C29H26FN7O4/c1-28(2,27(39)40)12-17-14-41-26(32-17)29(3)20-22(31)33-24(34-23(20)35-25(29)38)21-18-9-4-5-10-19(18)37(36-21)13-15-7-6-8-16(30)11-15/h4-11,14H,12-13H2,1-3H3,(H,39,40)(H3,31,33,34,35,38)
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0.0500n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The binding potencies of sGC compounds to the human recombinant sGC enzyme were determined in a Size Exclusion Chromatography (SEC) competition bindi...


US Patent US10030027 (2018)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM16319
PNG
(3-({2-amino-5-cyano-6-[(2,2-dimethylpropyl)(methyl...)
Show SMILES CONC(=O)c1ccc(C)c(Nc2nc(N)nc(N(C)CC(C)(C)C)c2C#N)c1
Show InChI InChI=1S/C20H27N7O2/c1-12-7-8-13(18(28)26-29-6)9-15(12)23-16-14(10-21)17(25-19(22)24-16)27(5)11-20(2,3)4/h7-9H,11H2,1-6H3,(H,26,28)(H3,22,23,24,25)
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0.0500 -58.2n/an/an/an/an/a7.422



Bristol-Myers Squibb Company



Assay Description
The kinase activity was determined by quantitation of the amount of radioactive phosphate transferred to myelin basic protein (MBP) with or without i...


J Med Chem 48: 6261-70 (2005)


Article DOI: 10.1021/jm0503594
BindingDB Entry DOI: 10.7270/Q25X276T
More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))
BDBM280924
PNG
(3-(2-{4-amino-2- [1-(2,3-difluoro- benzyl)-6-fluor...)
Show SMILES CC(C)(Cc1coc(n1)C1(C)C(=O)Nc2nc(nc(N)c12)-c1nn(Cc2cccc(F)c2F)c2cc(F)ccc12)C(O)=O
Show InChI InChI=1S/C29H24F3N7O4/c1-28(2,27(41)42)10-15-12-43-26(34-15)29(3)19-22(33)35-24(36-23(19)37-25(29)40)21-16-8-7-14(30)9-18(16)39(38-21)11-13-5-4-6-17(31)20(13)32/h4-9,12H,10-11H2,1-3H3,(H,41,42)(H3,33,35,36,37,40)
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0.0520n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The binding potencies of sGC compounds to the human recombinant sGC enzyme were determined in a Size Exclusion Chromatography (SEC) competition bindi...


US Patent US10030027 (2018)

More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))
BDBM280917
PNG
(4-(2-{4-amino-2- [6-fluoro-1-(2- fluorobenzyl)-1H-...)
Show SMILES CC(C)(CCc1coc(n1)C1(C)C(=O)Nc2nc(nc(N)c12)-c1nn(Cc2ccccc2F)c2cc(F)ccc12)C(O)=O
Show InChI InChI=1S/C30H27F2N7O4/c1-29(2,28(41)42)11-10-17-14-43-27(34-17)30(3)21-23(33)35-25(36-24(21)37-26(30)40)22-18-9-8-16(31)12-20(18)39(38-22)13-15-6-4-5-7-19(15)32/h4-9,12,14H,10-11,13H2,1-3H3,(H,41,42)(H3,33,35,36,37,40)
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0.0520n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The binding potencies of sGC compounds to the human recombinant sGC enzyme were determined in a Size Exclusion Chromatography (SEC) competition bindi...


US Patent US10030027 (2018)

More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))
BDBM280826
PNG
((S)—N-((2H-Tetrazol-5-yl)methyl)-3-(4-{4-amin...)
Show SMILES C[C@]1(C(=O)Nc2nc(nc(N)c12)-c1nn(Cc2ccccc2F)c2ncccc12)c1ccc(CCC(=O)NCc2nn[nH]n2)cc1
Show InChI InChI=1S/C31H27FN12O2/c1-31(19-11-8-17(9-12-19)10-13-23(45)35-15-22-39-42-43-40-22)24-26(33)36-28(37-27(24)38-30(31)46)25-20-6-4-14-34-29(20)44(41-25)16-18-5-2-3-7-21(18)32/h2-9,11-12,14H,10,13,15-16H2,1H3,(H,35,45)(H,39,40,42,43)(H3,33,36,37,38,46)/t31-/m0/s1
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0.0560n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The binding potencies of sGC compounds to the human recombinant sGC enzyme were determined in a Size Exclusion Chromatography (SEC) competition bindi...


US Patent US10030027 (2018)

More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))
BDBM280846
PNG
(4-(2-{4-amino-2-[6- chloro-1-(2-fluorobenzyl)- 1H-...)
Show SMILES CC1(C(=O)Nc2nc(nc(N)c12)-c1nn(Cc2ccccc2F)c2cc(Cl)ccc12)c1nc(CCC(F)(F)C(O)=O)co1
Show InChI InChI=1S/C28H21ClF3N7O4/c1-27(25-34-15(12-43-25)8-9-28(31,32)26(41)42)19-21(33)35-23(36-22(19)37-24(27)40)20-16-7-6-14(29)10-18(16)39(38-20)11-13-4-2-3-5-17(13)30/h2-7,10,12H,8-9,11H2,1H3,(H,41,42)(H3,33,35,36,37,40)
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0.0570n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The binding potencies of sGC compounds to the human recombinant sGC enzyme were determined in a Size Exclusion Chromatography (SEC) competition bindi...


US Patent US10030027 (2018)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM16329
PNG
(3-({2-amino-5-cyano-6-[(1-methylethyl)amino]pyrimi...)
Show SMILES CC(C)Nc1nc(N)nc(Nc2cc(ccc2C)C(=O)Nc2ccon2)c1C#N
Show InChI InChI=1S/C19H20N8O2/c1-10(2)22-16-13(9-20)17(26-19(21)25-16)23-14-8-12(5-4-11(14)3)18(28)24-15-6-7-29-27-15/h4-8,10H,1-3H3,(H,24,27,28)(H4,21,22,23,25,26)
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0.0570 -57.9n/an/an/an/an/a7.422



Bristol-Myers Squibb Company



Assay Description
The kinase activity was determined by quantitation of the amount of radioactive phosphate transferred to myelin basic protein (MBP) with or without i...


J Med Chem 48: 6261-70 (2005)


Article DOI: 10.1021/jm0503594
BindingDB Entry DOI: 10.7270/Q25X276T
More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))
BDBM280940
PNG
((2E)-3-(4-{4- amino-2-[6- chloro-1-(2- fluorobenzy...)
Show SMILES CC1(C(=O)Nc2nc(nc(N)c12)-c1nn(Cc2ccccc2F)c2cc(Cl)ccc12)c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C30H22ClFN6O3/c1-30(18-9-6-16(7-10-18)8-13-23(39)40)24-26(33)34-28(35-27(24)36-29(30)41)25-20-12-11-19(31)14-22(20)38(37-25)15-17-4-2-3-5-21(17)32/h2-14H,15H2,1H3,(H,39,40)(H3,33,34,35,36,41)/b13-8+
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0.0570n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The binding potencies of sGC compounds to the human recombinant sGC enzyme were determined in a Size Exclusion Chromatography (SEC) competition bindi...


US Patent US10030027 (2018)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM16317
PNG
(3-({5-cyano-6-[(2,2-dimethylpropyl)(methyl)amino]-...)
Show SMILES CONC(=O)c1ccc(C)c(Nc2nc(nc(N(C)CC(C)(C)C)c2C#N)N2CCCN(C)CC2)c1
Show InChI InChI=1S/C26H38N8O2/c1-18-9-10-19(24(35)31-36-7)15-21(18)28-22-20(16-27)23(33(6)17-26(2,3)4)30-25(29-22)34-12-8-11-32(5)13-14-34/h9-10,15H,8,11-14,17H2,1-7H3,(H,31,35)(H,28,29,30)
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0.0570 -57.9n/an/an/an/an/a7.422



Bristol-Myers Squibb Company



Assay Description
The kinase activity was determined by quantitation of the amount of radioactive phosphate transferred to myelin basic protein (MBP) with or without i...


J Med Chem 48: 6261-70 (2005)


Article DOI: 10.1021/jm0503594
BindingDB Entry DOI: 10.7270/Q25X276T
More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))
BDBM280862
PNG
(3-(2-{4-amino-2-[6- chloro-1-(2-fluorobenzyl)- 1H-...)
Show SMILES CC(C)(Cc1coc(n1)C1(C2CC2)C(=O)Nc2nc(nc(N)c12)-c1nn(Cc2ccccc2F)c2cc(Cl)ccc12)C(O)=O
Show InChI InChI=1S/C31H27ClFN7O4/c1-30(2,29(42)43)12-18-14-44-28(35-18)31(16-7-8-16)22-24(34)36-26(37-25(22)38-27(31)41)23-19-10-9-17(32)11-21(19)40(39-23)13-15-5-3-4-6-20(15)33/h3-6,9-11,14,16H,7-8,12-13H2,1-2H3,(H,42,43)(H3,34,36,37,38,41)
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0.0580n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The binding potencies of sGC compounds to the human recombinant sGC enzyme were determined in a Size Exclusion Chromatography (SEC) competition bindi...


US Patent US10030027 (2018)

More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))
BDBM280825
PNG
((5S)-(3-(4-{4-amino-2-[1- (2-fluorobenzyl)-1H- pyr...)
Show SMILES C[C@]1(C(=O)Nc2nc(nc(N)c12)-c1nn(Cc2ccccc2F)c2ncccc12)c1ccc(CCC(=O)N[C@H](CO)C(O)=O)cc1
Show InChI InChI=1S/C32H29FN8O5/c1-32(19-11-8-17(9-12-19)10-13-23(43)36-22(16-42)30(44)45)24-26(34)37-28(38-27(24)39-31(32)46)25-20-6-4-14-35-29(20)41(40-25)15-18-5-2-3-7-21(18)33/h2-9,11-12,14,22,42H,10,13,15-16H2,1H3,(H,36,43)(H,44,45)(H3,34,37,38,39,46)/t22-,32+/m1/s1
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0.0580n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The binding potencies of sGC compounds to the human recombinant sGC enzyme were determined in a Size Exclusion Chromatography (SEC) competition bindi...


US Patent US10030027 (2018)

More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))
BDBM280985
PNG
((4-{4-Amino-2-[6-chloro-1-(2-fluorobenzyl)-1H-inda...)
Show SMILES CC1(C(=O)Nc2nc(nc(N)c12)-c1nn(Cc2ccccc2F)c2cc(Cl)ccc12)c1ccc(OCC(O)=O)cc1
Show InChI InChI=1S/C29H22ClFN6O4/c1-29(16-6-9-18(10-7-16)41-14-22(38)39)23-25(32)33-27(34-26(23)35-28(29)40)24-19-11-8-17(30)12-21(19)37(36-24)13-15-4-2-3-5-20(15)31/h2-12H,13-14H2,1H3,(H,38,39)(H3,32,33,34,35,40)
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0.0580n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The binding potencies of sGC compounds to the human recombinant sGC enzyme were determined in a Size Exclusion Chromatography (SEC) competition bindi...


US Patent US10030027 (2018)

More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))
BDBM280817
PNG
((S)-3-(2-{4-amino-2-[6- chloro-1-(2- fluorobenzyl)...)
Show SMILES CC(C)(Cc1csc(n1)[C@]1(C)C(=O)Nc2nc(nc(N)c12)-c1nn(Cc2ccccc2F)c2cc(Cl)ccc12)C(O)=O
Show InChI InChI=1S/C29H25ClFN7O3S/c1-28(2,27(40)41)11-16-13-42-26(33-16)29(3)20-22(32)34-24(35-23(20)36-25(29)39)21-17-9-8-15(30)10-19(17)38(37-21)12-14-6-4-5-7-18(14)31/h4-10,13H,11-12H2,1-3H3,(H,40,41)(H3,32,34,35,36,39)/t29-/m0/s1
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0.0600n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The binding potencies of sGC compounds to the human recombinant sGC enzyme were determined in a Size Exclusion Chromatography (SEC) competition bindi...


US Patent US10030027 (2018)

More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))
BDBM280968
PNG
(5-[4-(2H-tetrazol- 5-yl)pyridin-2- yl]-4-amino-2- ...)
Show SMILES CC1(C(=O)Nc2nc(nc(N)c12)-c1nn(Cc2ccccc2F)c2cc(Cl)ccc12)c1cc(ccn1)-c1nn[nH]n1
Show InChI InChI=1S/C27H19ClFN11O/c1-27(19-10-13(8-9-31-19)23-35-38-39-36-23)20-22(30)32-25(33-24(20)34-26(27)41)21-16-7-6-15(28)11-18(16)40(37-21)12-14-4-2-3-5-17(14)29/h2-11H,12H2,1H3,(H,35,36,38,39)(H3,30,32,33,34,41)
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0.0620n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The binding potencies of sGC compounds to the human recombinant sGC enzyme were determined in a Size Exclusion Chromatography (SEC) competition bindi...


US Patent US10030027 (2018)

More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))
BDBM280870
PNG
(4-(2-{4-amino-2- [1-(2-fluorobenzyl)- 1H-pyrazolo[...)
Show SMILES CC1(C(=O)Nc2nc(nc(N)c12)-c1nn(Cc2ccccc2F)c2ncccc12)c1nc(co1)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C30H21FN8O4/c1-30(29-34-20(14-43-29)15-8-10-16(11-9-15)27(40)41)21-23(32)35-25(36-24(21)37-28(30)42)22-18-6-4-12-33-26(18)39(38-22)13-17-5-2-3-7-19(17)31/h2-12,14H,13H2,1H3,(H,40,41)(H3,32,35,36,37,42)
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0.0620n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The binding potencies of sGC compounds to the human recombinant sGC enzyme were determined in a Size Exclusion Chromatography (SEC) competition bindi...


US Patent US10030027 (2018)

More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))
BDBM280884
PNG
((S)-3-(4-{4-amino- 2-[6-chloro-1- (cyclopentylmeth...)
Show SMILES C[C@]1(C(=O)Nc2nc(nc(N)c12)-c1nn(CC2CCCC2)c2cc(Cl)ccc12)c1ccc(CCC(O)=O)cc1
Show InChI InChI=1S/C29H29ClN6O3/c1-29(18-9-6-16(7-10-18)8-13-22(37)38)23-25(31)32-27(33-26(23)34-28(29)39)24-20-12-11-19(30)14-21(20)36(35-24)15-17-4-2-3-5-17/h6-7,9-12,14,17H,2-5,8,13,15H2,1H3,(H,37,38)(H3,31,32,33,34,39)/t29-/m0/s1
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0.0620n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The binding potencies of sGC compounds to the human recombinant sGC enzyme were determined in a Size Exclusion Chromatography (SEC) competition bindi...


US Patent US10030027 (2018)

More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))
BDBM280813
PNG
((S)-3-(2-{4-amino-2-[1- (2-fluorobenzyl)-1H- pyraz...)
Show SMILES CC(C)(Cc1csc(n1)[C@]1(C)C(=O)Nc2nc(nc(N)c12)-c1nn(Cc2ccccc2F)c2ncccc12)C(O)=O
Show InChI InChI=1S/C28H25FN8O3S/c1-27(2,26(39)40)11-15-13-41-25(32-15)28(3)18-20(30)33-22(34-21(18)35-24(28)38)19-16-8-6-10-31-23(16)37(36-19)12-14-7-4-5-9-17(14)29/h4-10,13H,11-12H2,1-3H3,(H,39,40)(H3,30,33,34,35,38)/t28-/m0/s1
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0.0630n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The binding potencies of sGC compounds to the human recombinant sGC enzyme were determined in a Size Exclusion Chromatography (SEC) competition bindi...


US Patent US10030027 (2018)

More data for this
Ligand-Target Pair
Guanylate cyclase soluble subunit alpha-1


(Homo sapiens (Human))
BDBM280969
PNG
(5-{4-[(2H-tetrazol- 5-yl)methyl] phenyl}-4-amino- ...)
Show SMILES CC1(C(=O)Nc2nc(nc(N)c12)-c1nn(Cc2ccccc2F)c2cc(Cl)ccc12)c1ccc(Cc2nn[nH]n2)cc1
Show InChI InChI=1S/C29H22ClFN10O/c1-29(17-8-6-15(7-9-17)12-22-36-39-40-37-22)23-25(32)33-27(34-26(23)35-28(29)42)24-19-11-10-18(30)13-21(19)41(38-24)14-16-4-2-3-5-20(16)31/h2-11,13H,12,14H2,1H3,(H,36,37,39,40)(H3,32,33,34,35,42)
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0.0630n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The binding potencies of sGC compounds to the human recombinant sGC enzyme were determined in a Size Exclusion Chromatography (SEC) competition bindi...


US Patent US10030027 (2018)

More data for this
Ligand-Target Pair
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