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Compile Data Set for Download or QSAR

Found 34041 hits with Last Name = 'mo' 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
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
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
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM112574
PNG
(US8618103, I-70)
Show SMILES CC(C)CS(=O)(=O)N1CCC[C@@H](C1)Nc1nc(N)ncc1-c1cnc2[nH]ccc2n1 |r|
Show InChI InChI=1S/C19H26N8O2S/c1-12(2)11-30(28,29)27-7-3-4-13(10-27)24-17-14(8-23-19(20)26-17)16-9-22-18-15(25-16)5-6-21-18/h5-6,8-9,12-13H,3-4,7,10-11H2,1-2H3,(H,21,22)(H3,20,23,24,26)/t13-/m0/s1
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0.000578n/a 0.00115n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.


US Patent US8618103 (2013)


BindingDB Entry DOI: 10.7270/Q25H7DZH
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14073
PNG
((2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimi...)
Show SMILES [#6]-[#7]-[#6@H](-[#6](-c1ccccc1)-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-c1nc2ccccc2s1 |r|
Show InChI InChI=1S/C34H39N7O3S/c1-37-29(28(22-12-4-2-5-13-22)23-14-6-3-7-15-23)33(44)41-21-11-18-26(41)31(43)39-25(17-10-20-38-34(35)36)30(42)32-40-24-16-8-9-19-27(24)45-32/h2-9,12-16,19,25-26,28-29,37H,10-11,17-18,20-21H2,1H3,(H,39,43)(H4,35,36,38)/t25-,26-,29+/m0/s1
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0.000650 -72.4 4.5n/an/an/an/a7.437



Johnson & Johnson Pharmaceutical



Assay Description
Thrombin-catalyzed hydrolysis rates were measured spectrophotometrically using human alpha-thrombin, a chromogenic substrate in aqueous buffer, and a...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM112546
PNG
(US8618103, I-42)
Show SMILES O=S(=O)(CC#N)N1CCC[C@@H](C1)Nc1ncccc1-c1cnc2[nH]ccc2n1 |r|
Show InChI InChI=1S/C18H19N7O2S/c19-6-10-28(26,27)25-9-2-3-13(12-25)23-17-14(4-1-7-20-17)16-11-22-18-15(24-16)5-8-21-18/h1,4-5,7-8,11,13H,2-3,9-10,12H2,(H,20,23)(H,21,22)/t13-/m0/s1
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0.000748n/a 0.00149n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.


US Patent US8618103 (2013)


BindingDB Entry DOI: 10.7270/Q25H7DZH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM112576
PNG
(US8618103, I-72)
Show SMILES CC(C)CS(=O)(=O)N1CCC[C@@H](C1)Nc1nc(ncc1-c1cnc2[nH]ccc2n1)S(C)(=O)=O |r|
Show InChI InChI=1S/C20H27N7O4S2/c1-13(2)12-33(30,31)27-8-4-5-14(11-27)24-18-15(9-23-20(26-18)32(3,28)29)17-10-22-19-16(25-17)6-7-21-19/h6-7,9-10,13-14H,4-5,8,11-12H2,1-3H3,(H,21,22)(H,23,24,26)/t14-/m0/s1
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0.000940n/a 0.00188n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.


US Patent US8618103 (2013)


BindingDB Entry DOI: 10.7270/Q25H7DZH
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50133817
PNG
(4-(3-Chloro-pyridin-2-yl)-piperazine-1-carboxylic ...)
Show SMILES CC(C)(C)c1ccc(NC(=O)N2CCN(CC2)c2ncccc2Cl)cc1
Show InChI InChI=1S/C20H25ClN4O/c1-20(2,3)15-6-8-16(9-7-15)23-19(26)25-13-11-24(12-14-25)18-17(21)5-4-10-22-18/h4-10H,11-14H2,1-3H3,(H,23,26)
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0.000950n/an/an/an/an/an/an/an/a



Pudue Pharma Discovery Research

Curated by PDSP Ki Database




J Pharmacol Exp Ther 306: 377-86 (2003)


Article DOI: 10.1124/jpet.102.045674
BindingDB Entry DOI: 10.7270/Q2TX3CX5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM112573
PNG
(US8618103, I-69)
Show SMILES CC(C)CS(=O)(=O)N1CCC[C@@H](C1)Nc1ncncc1-c1cnc2[nH]ccc2n1 |r|
Show InChI InChI=1S/C19H25N7O2S/c1-13(2)11-29(27,28)26-7-3-4-14(10-26)24-18-15(8-20-12-23-18)17-9-22-19-16(25-17)5-6-21-19/h5-6,8-9,12-14H,3-4,7,10-11H2,1-2H3,(H,21,22)(H,20,23,24)/t14-/m0/s1
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0.000980n/a 0.00196n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.


US Patent US8618103 (2013)


BindingDB Entry DOI: 10.7270/Q25H7DZH
More data for this
Ligand-Target Pair
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
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM112601
PNG
(US8618103, I-97)
Show SMILES CN1CCN(CC1)c1ncc(c(N[C@H]2CCCN(C2)S(=O)(=O)CCC(C)(C)C)n1)-c1cnc2[nH]ccc2n1 |r|
Show InChI InChI=1S/C26H39N9O2S/c1-26(2,3)8-15-38(36,37)35-10-5-6-19(18-35)30-23-20(22-17-28-24-21(31-22)7-9-27-24)16-29-25(32-23)34-13-11-33(4)12-14-34/h7,9,16-17,19H,5-6,8,10-15,18H2,1-4H3,(H,27,28)(H,29,30,32)/t19-/m0/s1
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0.00109n/a 0.00218n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.


US Patent US8618103 (2013)


BindingDB Entry DOI: 10.7270/Q25H7DZH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM112536
PNG
(US8618103, I-32)
Show SMILES CC(C)(C)CS(=O)(=O)N1CCC[C@@H](C1)Nc1ncccc1-c1cnc2[nH]ccc2n1 |r|
Show InChI InChI=1S/C21H28N6O2S/c1-21(2,3)14-30(28,29)27-11-5-6-15(13-27)25-19-16(7-4-9-22-19)18-12-24-20-17(26-18)8-10-23-20/h4,7-10,12,15H,5-6,11,13-14H2,1-3H3,(H,22,25)(H,23,24)/t15-/m0/s1
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0.00120n/a 0.00240n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.


US Patent US8618103 (2013)


BindingDB Entry DOI: 10.7270/Q25H7DZH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM112583
PNG
(US8618103, I-79)
Show SMILES CSc1ncc(c(N[C@H]2CCCN(C2)S(=O)(=O)CCC(C)(C)C)n1)-c1cnc2[nH]ccc2n1 |r|
Show InChI InChI=1S/C22H31N7O2S2/c1-22(2,3)8-11-33(30,31)29-10-5-6-15(14-29)26-19-16(12-25-21(28-19)32-4)18-13-24-20-17(27-18)7-9-23-20/h7,9,12-13,15H,5-6,8,10-11,14H2,1-4H3,(H,23,24)(H,25,26,28)/t15-/m0/s1
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0.00121n/a 0.00242n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.


US Patent US8618103 (2013)


BindingDB Entry DOI: 10.7270/Q25H7DZH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM112616
PNG
(US8618103, I-112)
Show SMILES C[C@H]1C[C@@H](CN(C1)S(=O)(=O)CC#N)Nc1nc(ncc1-c1cnc2[nH]ccc2n1)N1CCN(C)CC1 |r|
Show InChI InChI=1S/C23H30N10O2S/c1-16-11-17(15-33(14-16)36(34,35)10-4-24)28-21-18(20-13-26-22-19(29-20)3-5-25-22)12-27-23(30-21)32-8-6-31(2)7-9-32/h3,5,12-13,16-17H,6-11,14-15H2,1-2H3,(H,25,26)(H,27,28,30)/t16-,17-/m0/s1
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0.00207n/a 0.00415n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.


US Patent US8618103 (2013)


BindingDB Entry DOI: 10.7270/Q25H7DZH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM112568
PNG
(US8618103, I-64)
Show SMILES CC(C)CS(=O)(=O)N1CC[C@@H](O)[C@@H](C1)Nc1ncccc1-c1cnc2[nH]ccc2n1 |r|
Show InChI InChI=1S/C20H26N6O3S/c1-13(2)12-30(28,29)26-9-6-18(27)17(11-26)25-19-14(4-3-7-21-19)16-10-23-20-15(24-16)5-8-22-20/h3-5,7-8,10,13,17-18,27H,6,9,11-12H2,1-2H3,(H,21,25)(H,22,23)/t17-,18-/m1/s1
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0.00210n/a 0.00421n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.


US Patent US8618103 (2013)


BindingDB Entry DOI: 10.7270/Q25H7DZH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM112575
PNG
(US8618103, I-71)
Show SMILES CC(C)CS(=O)(=O)N1CCC[C@@H](C1)Nc1nc(ncc1-c1cnc2[nH]ccc2n1)N(C)C |r|
Show InChI InChI=1S/C21H30N8O2S/c1-14(2)13-32(30,31)29-9-5-6-15(12-29)25-19-16(10-24-21(27-19)28(3)4)18-11-23-20-17(26-18)7-8-22-20/h7-8,10-11,14-15H,5-6,9,12-13H2,1-4H3,(H,22,23)(H,24,25,27)/t15-/m0/s1
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0.00248n/a 0.00496n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.


US Patent US8618103 (2013)


BindingDB Entry DOI: 10.7270/Q25H7DZH
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50398057
PNG
(CHEMBL2181924)
Show SMILES FCCCc1ccc2n(CCN3CCCCCC3)c(=O)sc2c1
Show InChI InChI=1S/C18H25FN2OS/c19-9-5-6-15-7-8-16-17(14-15)23-18(22)21(16)13-12-20-10-3-1-2-4-11-20/h7-8,14H,1-6,9-13H2
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0.00250n/an/an/an/an/an/an/an/a



Stanford University

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from Sigma1 receptor in rat liver homogenate


J Med Chem 55: 8272-82 (2012)


Article DOI: 10.1021/jm300371c
BindingDB Entry DOI: 10.7270/Q2V40WB0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM112622
PNG
(US8618103, I-118)
Show SMILES C[C@H]1C[C@@H](CN(C1)S(=O)(=O)CC#N)Nc1ncccc1-c1cnc2[nH]ccc2n1 |r|
Show InChI InChI=1S/C19H21N7O2S/c1-13-9-14(12-26(11-13)29(27,28)8-5-20)24-18-15(3-2-6-21-18)17-10-23-19-16(25-17)4-7-22-19/h2-4,6-7,10,13-14H,8-9,11-12H2,1H3,(H,21,24)(H,22,23)/t13-,14-/m0/s1
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0.00260n/a 0.00521n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.


US Patent US8618103 (2013)


BindingDB Entry DOI: 10.7270/Q25H7DZH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM112597
PNG
(US8618103, I-93)
Show SMILES CS(=O)(=O)N1CCC[C@@H](C1)Nc1nc(ncc1-c1cnc2[nH]ccc2n1)N1CCC(CC(N)=O)CC1 |r|
Show InChI InChI=1S/C23H31N9O3S/c1-36(34,35)32-8-2-3-16(14-32)28-21-17(19-13-26-22-18(29-19)4-7-25-22)12-27-23(30-21)31-9-5-15(6-10-31)11-20(24)33/h4,7,12-13,15-16H,2-3,5-6,8-11,14H2,1H3,(H2,24,33)(H,25,26)(H,27,28,30)/t16-/m0/s1
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0.00265n/a 0.00530n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.


US Patent US8618103 (2013)


BindingDB Entry DOI: 10.7270/Q25H7DZH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM112614
PNG
(US8618103, I-110)
Show SMILES CC(C)CS(=O)(=O)N1CCC[C@@H](C1)Nc1nc(ncc1-c1cnc2[nH]ccc2n1)N1CCN(C)CC1 |r|
Show InChI InChI=1S/C24H35N9O2S/c1-17(2)16-36(34,35)33-8-4-5-18(15-33)28-22-19(21-14-26-23-20(29-21)6-7-25-23)13-27-24(30-22)32-11-9-31(3)10-12-32/h6-7,13-14,17-18H,4-5,8-12,15-16H2,1-3H3,(H,25,26)(H,27,28,30)/t18-/m0/s1
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0.00337n/a 0.00675n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.


US Patent US8618103 (2013)


BindingDB Entry DOI: 10.7270/Q25H7DZH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM112530
PNG
(US8618103, I-26)
Show SMILES CC(C)CS(=O)(=O)N1C[C@@H](C)C[C@@H](C1)Nc1ncccc1-c1cnc2[nH]ccc2n1 |r|
Show InChI InChI=1S/C21H28N6O2S/c1-14(2)13-30(28,29)27-11-15(3)9-16(12-27)25-20-17(5-4-7-22-20)19-10-24-21-18(26-19)6-8-23-21/h4-8,10,14-16H,9,11-13H2,1-3H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1
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0.00344n/a 0.00670n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.


US Patent US8618103 (2013)


BindingDB Entry DOI: 10.7270/Q25H7DZH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM112542
PNG
(US8618103, I-38)
Show SMILES O=S(=O)(CC1CC1)N1CCC[C@@H](C1)Nc1ncccc1-c1cnc2[nH]ccc2n1 |r|
Show InChI InChI=1S/C20H24N6O2S/c27-29(28,13-14-5-6-14)26-10-2-3-15(12-26)24-19-16(4-1-8-21-19)18-11-23-20-17(25-18)7-9-22-20/h1,4,7-9,11,14-15H,2-3,5-6,10,12-13H2,(H,21,24)(H,22,23)/t15-/m0/s1
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0.00373n/a 0.00747n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.


US Patent US8618103 (2013)


BindingDB Entry DOI: 10.7270/Q25H7DZH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM112569
PNG
(US8618103, I-65)
Show SMILES CS(=O)(=O)N1CC[C@@H](O)[C@@H](C1)Nc1ncccc1-c1cnc2[nH]ccc2n1 |r|
Show InChI InChI=1S/C17H20N6O3S/c1-27(25,26)23-8-5-15(24)14(10-23)22-16-11(3-2-6-18-16)13-9-20-17-12(21-13)4-7-19-17/h2-4,6-7,9,14-15,24H,5,8,10H2,1H3,(H,18,22)(H,19,20)/t14-,15-/m1/s1
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0.00380n/a 0.00762n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.


US Patent US8618103 (2013)


BindingDB Entry DOI: 10.7270/Q25H7DZH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM112567
PNG
(US8618103, I-63)
Show SMILES CS(=O)(=O)N1CCC[C@@H](C1)Nc1ncccc1-c1cnc2[nH]cc(Cl)c2n1 |r|
Show InChI InChI=1S/C17H19ClN6O2S/c1-27(25,26)24-7-3-4-11(10-24)22-16-12(5-2-6-19-16)14-9-21-17-15(23-14)13(18)8-20-17/h2,5-6,8-9,11H,3-4,7,10H2,1H3,(H,19,22)(H,20,21)/t11-/m0/s1
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0.00386n/a 0.00773n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.


US Patent US8618103 (2013)


BindingDB Entry DOI: 10.7270/Q25H7DZH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM112529
PNG
(US8618103, I-25)
Show SMILES CCCS(=O)(=O)N1C[C@@H](C)C[C@@H](C1)Nc1ncccc1-c1cnc2[nH]ccc2n1 |r|
Show InChI InChI=1S/C20H26N6O2S/c1-3-9-29(27,28)26-12-14(2)10-15(13-26)24-19-16(5-4-7-21-19)18-11-23-20-17(25-18)6-8-22-20/h4-8,11,14-15H,3,9-10,12-13H2,1-2H3,(H,21,24)(H,22,23)/t14-,15-/m0/s1
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0.00398n/a 0.00776n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.


US Patent US8618103 (2013)


BindingDB Entry DOI: 10.7270/Q25H7DZH
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))
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
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM112589
PNG
(US8618103, I-85)
Show SMILES CS(=O)(=O)N1CCC[C@@H](C1)Nc1nc(NCCO)ncc1-c1cnc2[nH]ccc2n1 |r|
Show InChI InChI=1S/C18H24N8O3S/c1-30(28,29)26-7-2-3-12(11-26)23-16-13(9-22-18(25-16)20-6-8-27)15-10-21-17-14(24-15)4-5-19-17/h4-5,9-10,12,27H,2-3,6-8,11H2,1H3,(H,19,21)(H2,20,22,23,25)/t12-/m0/s1
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0.00402n/a 0.00805n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.


US Patent US8618103 (2013)


BindingDB Entry DOI: 10.7270/Q25H7DZH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM112599
PNG
(US8618103, I-95)
Show SMILES CC[C@H](CO)Nc1ncc(c(N[C@H]2CCCN(C2)S(C)(=O)=O)n1)-c1cnc2[nH]ccc2n1 |r|
Show InChI InChI=1S/C20H28N8O3S/c1-3-13(12-29)25-20-23-9-15(17-10-22-19-16(26-17)6-7-21-19)18(27-20)24-14-5-4-8-28(11-14)32(2,30)31/h6-7,9-10,13-14,29H,3-5,8,11-12H2,1-2H3,(H,21,22)(H2,23,24,25,27)/t13-,14+/m1/s1
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0.00429n/a 0.00858n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.


US Patent US8618103 (2013)


BindingDB Entry DOI: 10.7270/Q25H7DZH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM112506
PNG
(US8618103, I-2)
Show SMILES CS(=O)(=O)N1CCC[C@H](C1)Nc1ncccc1-c1cnc2[nH]ccc2n1 |r|
Show InChI InChI=1S/C17H20N6O2S/c1-26(24,25)23-9-3-4-12(11-23)21-16-13(5-2-7-18-16)15-10-20-17-14(22-15)6-8-19-17/h2,5-8,10,12H,3-4,9,11H2,1H3,(H,18,21)(H,19,20)/t12-/m1/s1
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0.00429n/a 0.00837n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.


US Patent US8618103 (2013)


BindingDB Entry DOI: 10.7270/Q25H7DZH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM112577
PNG
(US8618103, I-73)
Show SMILES CSc1ncc(c(N[C@H]2CCCN(C2)S(=O)(=O)CC(C)C)n1)-c1cnc2[nH]ccc2n1 |r|
Show InChI InChI=1S/C20H27N7O2S2/c1-13(2)12-31(28,29)27-8-4-5-14(11-27)24-18-15(9-23-20(26-18)30-3)17-10-22-19-16(25-17)6-7-21-19/h6-7,9-10,13-14H,4-5,8,11-12H2,1-3H3,(H,21,22)(H,23,24,26)/t14-/m0/s1
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0.00448n/a 0.00897n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.


US Patent US8618103 (2013)


BindingDB Entry DOI: 10.7270/Q25H7DZH
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
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM112578
PNG
(US8618103, I-74)
Show SMILES CC(C)CS(=O)(=O)N1CCC[C@@H](C1)Nc1nc(ncc1-c1cnc2[nH]ccc2n1)N1CCOCC1 |r|
Show InChI InChI=1S/C23H32N8O3S/c1-16(2)15-35(32,33)31-7-3-4-17(14-31)27-21-18(20-13-25-22-19(28-20)5-6-24-22)12-26-23(29-21)30-8-10-34-11-9-30/h5-6,12-13,16-17H,3-4,7-11,14-15H2,1-2H3,(H,24,25)(H,26,27,29)/t17-/m0/s1
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0.00525n/a 0.0105n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.


US Patent US8618103 (2013)


BindingDB Entry DOI: 10.7270/Q25H7DZH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM112590
PNG
(US8618103, I-86)
Show SMILES COCCNc1ncc(c(N[C@H]2CCCN(C2)S(C)(=O)=O)n1)-c1cnc2[nH]ccc2n1 |r|
Show InChI InChI=1S/C19H26N8O3S/c1-30-9-7-21-19-23-10-14(16-11-22-18-15(25-16)5-6-20-18)17(26-19)24-13-4-3-8-27(12-13)31(2,28)29/h5-6,10-11,13H,3-4,7-9,12H2,1-2H3,(H,20,22)(H2,21,23,24,26)/t13-/m0/s1
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0.00535n/a 0.0107n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.


US Patent US8618103 (2013)


BindingDB Entry DOI: 10.7270/Q25H7DZH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM112509
PNG
(US8618103, I-5)
Show SMILES CS(=O)(=O)N1CC[C@H](C1)Nc1ncccc1-c1cnc2[nH]ccc2n1 |r|
Show InChI InChI=1S/C16H18N6O2S/c1-25(23,24)22-8-5-11(10-22)20-15-12(3-2-6-17-15)14-9-19-16-13(21-14)4-7-18-16/h2-4,6-7,9,11H,5,8,10H2,1H3,(H,17,20)(H,18,19)/t11-/m1/s1
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0.00537n/a 0.0105n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.


US Patent US8618103 (2013)


BindingDB Entry DOI: 10.7270/Q25H7DZH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM112598
PNG
(US8618103, I-94)
Show SMILES CC[C@@H](CO)Nc1ncc(c(N[C@H]2CCCN(C2)S(C)(=O)=O)n1)-c1cnc2[nH]ccc2n1 |r|
Show InChI InChI=1S/C20H28N8O3S/c1-3-13(12-29)25-20-23-9-15(17-10-22-19-16(26-17)6-7-21-19)18(27-20)24-14-5-4-8-28(11-14)32(2,30)31/h6-7,9-10,13-14,29H,3-5,8,11-12H2,1-2H3,(H,21,22)(H2,23,24,25,27)/t13-,14-/m0/s1
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0.00548n/a 0.0110n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.


US Patent US8618103 (2013)


BindingDB Entry DOI: 10.7270/Q25H7DZH
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14065
PNG
((2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[1-(1,3-...)
Show SMILES [#7]-[#6@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-c1nc2ccccc2s1 |r|
Show InChI InChI=1S/C27H33N7O3S/c28-18(16-17-8-2-1-3-9-17)26(37)34-15-7-12-21(34)24(36)32-20(11-6-14-31-27(29)30)23(35)25-33-19-10-4-5-13-22(19)38-25/h1-5,8-10,13,18,20-21H,6-7,11-12,14-16,28H2,(H,32,36)(H4,29,30,31)/t18-,20?,21+/m1/s1
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0.00550 -66.9 21n/an/an/an/a7.437



Johnson & Johnson Pharmaceutical



Assay Description
Thrombin-catalyzed hydrolysis rates were measured spectrophotometrically using human alpha-thrombin, a chromogenic substrate in aqueous buffer, and a...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM112565
PNG
(US8618103, I-61)
Show SMILES Cc1c[nH]c2ncc(nc12)-c1cccnc1N[C@H]1CCCN(C1)S(C)(=O)=O |r|
Show InChI InChI=1S/C18H22N6O2S/c1-12-9-20-18-16(12)23-15(10-21-18)14-6-3-7-19-17(14)22-13-5-4-8-24(11-13)27(2,25)26/h3,6-7,9-10,13H,4-5,8,11H2,1-2H3,(H,19,22)(H,20,21)/t13-/m0/s1
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0.00587n/a 0.0117n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.


US Patent US8618103 (2013)


BindingDB Entry DOI: 10.7270/Q25H7DZH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM112606
PNG
(US8618103, I-102)
Show SMILES CS(=O)(=O)N1CCC[C@@H](C1)Nc1nc(ncc1-c1cnc2[nH]ccc2n1)N1CC(C1)C#N |r|
Show InChI InChI=1S/C20H23N9O2S/c1-32(30,31)29-6-2-3-14(12-29)25-18-15(17-9-23-19-16(26-17)4-5-22-19)8-24-20(27-18)28-10-13(7-21)11-28/h4-5,8-9,13-14H,2-3,6,10-12H2,1H3,(H,22,23)(H,24,25,27)/t14-/m0/s1
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0.00625n/a 0.0125n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.


US Patent US8618103 (2013)


BindingDB Entry DOI: 10.7270/Q25H7DZH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM112510
PNG
(US8618103, I-6)
Show SMILES CC(=O)N1CCC[C@H](C1)Nc1ncccc1-c1cnc2[nH]ccc2n1 |r|
Show InChI InChI=1S/C18H20N6O/c1-12(25)24-9-3-4-13(11-24)22-17-14(5-2-7-19-17)16-10-21-18-15(23-16)6-8-20-18/h2,5-8,10,13H,3-4,9,11H2,1H3,(H,19,22)(H,20,21)/t13-/m1/s1
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0.00657n/a 0.0128n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.


US Patent US8618103 (2013)


BindingDB Entry DOI: 10.7270/Q25H7DZH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM112607
PNG
(US8618103, I-103)
Show SMILES CS(=O)(=O)N1CCC[C@@H](C1)Nc1nc(NC2CCC(CC2)C#N)ncc1-c1cnc2[nH]ccc2n1 |r,wD:8.10,(4.63,8.38,;4.23,6.89,;5.71,7.29,;3.14,7.98,;3.83,5.41,;4.92,4.32,;4.52,2.83,;3.03,2.43,;1.94,3.52,;2.34,5.01,;.45,3.12,;.06,1.63,;1.15,.54,;.75,-.94,;1.84,-2.03,;1.44,-3.52,;-.05,-3.92,;-.45,-5.41,;.64,-6.49,;2.13,-6.1,;2.53,-4.61,;.24,-7.98,;-1.25,-8.38,;-.74,-1.34,;-1.83,-.25,;-1.43,1.23,;-2.52,2.32,;-3.98,1.85,;-5.13,2.88,;-4.81,4.38,;-5.71,5.63,;-4.81,6.88,;-3.34,6.4,;-3.34,4.86,;-2.2,3.83,)|
Show InChI InChI=1S/C23H29N9O2S/c1-35(33,34)32-10-2-3-17(14-32)28-21-18(20-13-26-22-19(30-20)8-9-25-22)12-27-23(31-21)29-16-6-4-15(11-24)5-7-16/h8-9,12-13,15-17H,2-7,10,14H2,1H3,(H,25,26)(H2,27,28,29,31)/t15?,16?,17-/m0/s1
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0.00679n/a 0.0136n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.


US Patent US8618103 (2013)


BindingDB Entry DOI: 10.7270/Q25H7DZH
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14127
PNG
(2-(5-carbamimidamido-2-{[(2S)-1-[(2R)-2-(methylami...)
Show SMILES [#6]-[#7]-[#6@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-c1nc2ccc(cc2s1)-[#6](-[#7])=O |r|
Show InChI InChI=1S/C29H36N8O4S/c1-33-21(15-17-7-3-2-4-8-17)28(41)37-14-6-10-22(37)26(40)35-20(9-5-13-34-29(31)32)24(38)27-36-19-12-11-18(25(30)39)16-23(19)42-27/h2-4,7-8,11-12,16,20-22,33H,5-6,9-10,13-15H2,1H3,(H2,30,39)(H,35,40)(H4,31,32,34)/t20?,21-,22+/m1/s1
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0.00700n/a 5n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical



Assay Description
Thrombin-catalyzed hydrolysis rates were measured spectrophotometrically using human alpha-thrombin, a chromogenic substrate in aqueous buffer, and a...


J Med Chem 48: 1984-2008 (2005)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2X0658X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM112605
PNG
(US8618103, I-101)
Show SMILES CS(=O)(=O)N1CCC[C@@H](C1)Nc1nc(ncc1-c1cnc2[nH]ccc2n1)N1CC[C@@H](O)C1 |r|
Show InChI InChI=1S/C20H26N8O3S/c1-32(30,31)28-7-2-3-13(11-28)24-18-15(17-10-22-19-16(25-17)4-6-21-19)9-23-20(26-18)27-8-5-14(29)12-27/h4,6,9-10,13-14,29H,2-3,5,7-8,11-12H2,1H3,(H,21,22)(H,23,24,26)/t13-,14+/m0/s1
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0.00756n/a 0.0151n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.


US Patent US8618103 (2013)


BindingDB Entry DOI: 10.7270/Q25H7DZH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM112540
PNG
(US8618103, I-36)
Show SMILES Cc1ccc(c(NC2CCCN(C2)S(=O)(=O)CC(C)(C)C)n1)-c1cnc2[nH]ccc2n1
Show InChI InChI=1S/C22H30N6O2S/c1-15-7-8-17(19-12-24-21-18(27-19)9-10-23-21)20(25-15)26-16-6-5-11-28(13-16)31(29,30)14-22(2,3)4/h7-10,12,16H,5-6,11,13-14H2,1-4H3,(H,23,24)(H,25,26)
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0.00838n/a 0.0168n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.


US Patent US8618103 (2013)


BindingDB Entry DOI: 10.7270/Q25H7DZH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM112587
PNG
(US8618103, I-83)
Show SMILES CS(=O)(=O)N1CCC[C@@H](C1)Nc1[nH]c(=O)ncc1-c1cnc2[nH]ccc2n1 |r|
Show InChI InChI=1S/C16H19N7O3S/c1-27(25,26)23-6-2-3-10(9-23)20-14-11(7-19-16(24)22-14)13-8-18-15-12(21-13)4-5-17-15/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,17,18)(H2,19,20,22,24)/t10-/m0/s1
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0.00860n/a 0.0172n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.


US Patent US8618103 (2013)


BindingDB Entry DOI: 10.7270/Q25H7DZH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM112564
PNG
(US8618103, I-60)
Show SMILES CS(=O)(=O)N1CCC[C@@H](C1)Nc1ncccc1-c1cnc2[nH]cc(C#N)c2n1 |r|
Show InChI InChI=1S/C18H19N7O2S/c1-28(26,27)25-7-3-4-13(11-25)23-17-14(5-2-6-20-17)15-10-22-18-16(24-15)12(8-19)9-21-18/h2,5-6,9-10,13H,3-4,7,11H2,1H3,(H,20,23)(H,21,22)/t13-/m0/s1
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0.00867n/a 0.0174n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.


US Patent US8618103 (2013)


BindingDB Entry DOI: 10.7270/Q25H7DZH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM112581
PNG
(US8618103, I-77)
Show SMILES CS(=O)(=O)N1CCC[C@@H](C1)Nc1nc(N)ncc1-c1cnc2[nH]ccc2n1 |r|
Show InChI InChI=1S/C16H20N8O2S/c1-27(25,26)24-6-2-3-10(9-24)21-14-11(7-20-16(17)23-14)13-8-19-15-12(22-13)4-5-18-15/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,18,19)(H3,17,20,21,23)/t10-/m0/s1
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0.00893n/a 0.0179n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.


US Patent US8618103 (2013)


BindingDB Entry DOI: 10.7270/Q25H7DZH
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
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM112515
PNG
(US8618103, I-11)
Show SMILES CS(=O)(=O)N1CC[C@@H](C1)Nc1ncccc1-c1cnc2[nH]ccc2n1 |r|
Show InChI InChI=1S/C16H18N6O2S/c1-25(23,24)22-8-5-11(10-22)20-15-12(3-2-6-17-15)14-9-19-16-13(21-14)4-7-18-16/h2-4,6-7,9,11H,5,8,10H2,1H3,(H,17,20)(H,18,19)/t11-/m0/s1
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0.00920n/a 0.0179n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.


US Patent US8618103 (2013)


BindingDB Entry DOI: 10.7270/Q25H7DZH
More data for this
Ligand-Target Pair
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