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Compile Data Set for Download or QSAR

Found 3034 hits with Last Name = 'rodriguez' and Initial = 'm'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50355501
PNG
(INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE ...)
Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12 |r|
Show InChI InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK2 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 m...


J Med Chem 55: 6176-93 (2012)


Article DOI: 10.1021/jm300628c
BindingDB Entry DOI: 10.7270/Q25Q4X6S
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50355501
PNG
(INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE ...)
Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12 |r|
Show InChI InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK1 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 m...


J Med Chem 55: 6176-93 (2012)


Article DOI: 10.1021/jm300628c
BindingDB Entry DOI: 10.7270/Q25Q4X6S
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50083197
PNG
(6-Chloro-1H-benzoimidazole-4-carboxylic acid (1-az...)
Show SMILES Clc1cc(C(=O)NC2CN3CCC2CC3)c2[nH]cnc2c1 |THB:6:7:13.14:11.10,(-1.03,-3.27,;.07,-4.38,;1.41,-3.61,;2.74,-4.39,;4.08,-3.62,;4.09,-2.08,;5.41,-4.39,;6.75,-3.64,;7.8,-4.64,;7.25,-2.85,;8.5,-1.48,;7.53,-.47,;6.32,-1.82,;5.26,-1.62,;5.91,-2.57,;2.74,-5.93,;3.88,-6.97,;3.25,-8.38,;1.71,-8.22,;1.4,-6.7,;.07,-5.91,)|
Show InChI InChI=1S/C15H17ClN4O/c16-10-5-11(14-12(6-10)17-8-18-14)15(21)19-13-7-20-3-1-9(13)2-4-20/h5-6,8-9,13H,1-4,7H2,(H,17,18)(H,19,21)
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0.290n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




Bioorg Med Chem Lett 6: 1195-1198 (1996)


Article DOI: 10.1016/0960-894X(96)00200-4
BindingDB Entry DOI: 10.7270/Q23J3DGF
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50000492
PNG
((zacopride)4-Amino-N-(1-aza-bicyclo[2.2.2]oct-3-yl...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)NC1CN2CCC1CC2 |(27.19,-33.96,;28.52,-34.73,;28.53,-36.27,;27.2,-37.04,;27.2,-38.58,;25.86,-39.35,;28.53,-39.36,;28.53,-40.89,;29.87,-38.58,;29.86,-37.03,;31.19,-36.26,;31.19,-34.72,;32.53,-37.02,;33.86,-36.25,;35.2,-37.02,;36.52,-36.25,;36.52,-34.71,;35.19,-33.94,;33.85,-34.71,;34.61,-36.04,;35.74,-34.91,)|
Show InChI InChI=1S/C15H20ClN3O2/c1-21-14-7-12(17)11(16)6-10(14)15(20)18-13-8-19-4-2-9(13)3-5-19/h6-7,9,13H,2-5,8,17H2,1H3,(H,18,20)
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0.420n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




Bioorg Med Chem Lett 6: 1195-1198 (1996)


Article DOI: 10.1016/0960-894X(96)00200-4
BindingDB Entry DOI: 10.7270/Q23J3DGF
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50355501
PNG
(INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE ...)
Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12 |r|
Show InChI InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of TYK2 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 m...


J Med Chem 55: 6176-93 (2012)


Article DOI: 10.1021/jm300628c
BindingDB Entry DOI: 10.7270/Q25Q4X6S
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM141768
PNG
(US8921397, 10)
Show SMILES Cc1cc(CC(=O)N[C@H]2CC[C@H](CCN3CCC(CC3)c3coc4ccccc34)CC2)on1 |r,wU:11.11,wD:8.7,(11.52,-2.23,;10.18,-1.46,;9.71,,;8.17,,;7.4,1.33,;5.86,1.33,;5.09,2.67,;5.09,,;3.55,,;2.78,1.33,;1.24,1.33,;.47,,;-1.07,,;-1.84,-1.33,;-3.38,-1.33,;-4.15,-2.67,;-5.69,-2.67,;-6.46,-1.33,;-5.69,,;-4.15,,;-8,-1.33,;-8.91,-2.58,;-10.37,-2.1,;-10.37,-.56,;-11.52,.47,;-11.2,1.97,;-9.73,2.45,;-8.59,1.42,;-8.91,-.09,;1.24,-1.33,;2.78,-1.33,;7.69,-1.46,;8.94,-2.37,)|
Show InChI InChI=1/C27H35N3O3/c1-19-16-23(33-29-19)17-27(31)28-22-8-6-20(7-9-22)10-13-30-14-11-21(12-15-30)25-18-32-26-5-3-2-4-24(25)26/h2-5,16,18,20-22H,6-15,17H2,1H3,(H,28,31)/t20-,22-
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0.680n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1...


US Patent US8921397 (2014)


BindingDB Entry DOI: 10.7270/Q2VQ31C3
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM141781
PNG
(US8921397, 23)
Show SMILES O=C(CC#N)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:9.9,wD:6.5,(6.38,2.67,;7.15,1.33,;8.69,1.33,;9.46,0,;10.23,-1.33,;6.38,,;4.84,,;4.07,1.33,;2.53,1.33,;1.76,,;.22,,;-.55,-1.33,;-2.09,-1.33,;-2.86,-2.67,;-4.4,-2.67,;-5.17,-1.33,;-4.4,,;-2.86,,;-6.71,-1.33,;-7.62,-2.58,;-9.08,-2.1,;-9.08,-.56,;-10.23,.47,;-9.91,1.97,;-8.44,2.45,;-7.3,1.42,;-7.62,-.09,;2.53,-1.33,;4.07,-1.33,)|
Show InChI InChI=1/C24H31N3O2/c25-13-9-24(28)26-20-7-5-18(6-8-20)10-14-27-15-11-19(12-16-27)22-17-29-23-4-2-1-3-21(22)23/h1-4,17-20H,5-12,14-16H2,(H,26,28)/t18-,20-
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0.840n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1...


US Patent US8921397 (2014)


BindingDB Entry DOI: 10.7270/Q2VQ31C3
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM121503
PNG
(US8722683, 50)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2cccc3OCOc23)CC1)C1COc2ccccc2C1 |r,wU:3.2,wD:6.6,(4.23,-.82,;5,.52,;4.23,1.85,;2.69,1.85,;1.92,.52,;.38,.52,;-.38,1.85,;-1.92,1.85,;-2.69,.52,;-4.23,.52,;-5,-.82,;-6.54,-.82,;-7.31,.52,;-6.54,1.85,;-5,1.85,;-8.85,.52,;-9.62,1.85,;-11.16,1.85,;-11.93,.52,;-11.16,-.82,;-11.64,-2.28,;-10.39,-3.19,;-9.15,-2.28,;-9.62,-.82,;.38,3.19,;1.92,3.19,;6.54,.52,;7.31,-.82,;8.85,-.82,;9.62,.52,;11.16,.52,;11.93,1.85,;11.16,3.19,;9.62,3.19,;8.85,1.85,;7.31,1.85,)|
Show InChI InChI=1S/C29H37N3O4/c33-29(23-18-22-4-1-2-6-26(22)34-19-23)30-24-10-8-21(9-11-24)12-13-31-14-16-32(17-15-31)25-5-3-7-27-28(25)36-20-35-27/h1-7,21,23-24H,8-20H2,(H,30,33)/t21-,23?,24-
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0.870n/an/an/an/an/an/an/an/a



Hoffmann LA-Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl...


US Patent US8722683 (2014)


BindingDB Entry DOI: 10.7270/Q2J101VJ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50393757
PNG
(CHEMBL2159143)
Show SMILES Cc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1
Show InChI InChI=1S/C17H20N6/c1-12-21-15-11-20-17-14(3-7-19-17)16(15)23(12)13-4-9-22(10-5-13)8-2-6-18/h3,7,11,13H,2,4-5,8-10H2,1H3,(H,19,20)
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0.900n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK1 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 m...


J Med Chem 55: 6176-93 (2012)


Article DOI: 10.1021/jm300628c
BindingDB Entry DOI: 10.7270/Q25Q4X6S
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM121467
PNG
(US8722683, 14)
Show SMILES O=C(CC#N)N[C@H]1CC[C@H](CCN2CCN(CC2)c2cccc3OCOc23)CC1 |r,wU:6.5,wD:9.9,(6.16,-.82,;6.93,.52,;8.47,.52,;9.24,-.82,;10.01,-2.15,;6.16,1.85,;4.62,1.85,;3.85,.52,;2.31,.52,;1.54,1.85,;,1.85,;-.77,.52,;-2.31,.52,;-3.08,-.82,;-4.62,-.82,;-5.39,.52,;-4.62,1.85,;-3.08,1.85,;-6.93,.52,;-7.7,1.85,;-9.24,1.85,;-10.01,.52,;-9.24,-.82,;-9.72,-2.28,;-8.47,-3.19,;-7.22,-2.28,;-7.7,-.82,;2.31,3.19,;3.85,3.19,)|
Show InChI InChI=1S/C22H30N4O3/c23-10-8-21(27)24-18-6-4-17(5-7-18)9-11-25-12-14-26(15-13-25)19-2-1-3-20-22(19)29-16-28-20/h1-3,17-18H,4-9,11-16H2,(H,24,27)/t17-,18-
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0.910n/an/an/an/an/an/an/an/a



Hoffmann LA-Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl...


US Patent US8722683 (2014)


BindingDB Entry DOI: 10.7270/Q2J101VJ
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM141770
PNG
(US8921397, 12)
Show SMILES FC(F)(F)CC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:11.11,wD:8.7,(10.51,.77,;9.18,,;7.84,-.77,;9.95,-1.33,;8.41,1.33,;6.87,1.33,;6.1,2.67,;6.1,,;4.56,,;3.79,1.33,;2.25,1.33,;1.48,,;-.06,,;-.83,-1.33,;-2.37,-1.33,;-3.14,-2.67,;-4.68,-2.67,;-5.45,-1.33,;-4.68,,;-3.14,,;-6.99,-1.33,;-7.9,-2.58,;-9.36,-2.1,;-9.36,-.56,;-10.51,.47,;-10.19,1.97,;-8.72,2.45,;-7.58,1.42,;-7.9,-.09,;2.25,-1.33,;3.79,-1.33,)|
Show InChI InChI=1/C24H31F3N2O2/c25-24(26,27)15-23(30)28-19-7-5-17(6-8-19)9-12-29-13-10-18(11-14-29)21-16-31-22-4-2-1-3-20(21)22/h1-4,16-19H,5-15H2,(H,28,30)/t17-,19-
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0.990n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1...


US Patent US8921397 (2014)


BindingDB Entry DOI: 10.7270/Q2VQ31C3
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM121528
PNG
(US8722683, 75)
Show SMILES Clc1ccc(NC(=O)N[C@H]2CC[C@H](CCN3CCN(CC3)c3cccc4OCOc34)CC2)cc1 |r,wU:9.8,wD:12.12,(10.78,4.52,;10.01,3.19,;8.47,3.19,;7.7,1.85,;8.47,.52,;7.7,-.82,;6.16,-.82,;5.39,-2.15,;5.39,.52,;3.85,.52,;3.08,-.82,;1.54,-.82,;.77,.52,;-.77,.52,;-1.54,-.82,;-3.08,-.82,;-3.85,-2.15,;-5.39,-2.15,;-6.16,-.82,;-5.39,.52,;-3.85,.52,;-7.7,-.82,;-8.47,.52,;-10.01,.52,;-10.78,-.82,;-10.01,-2.15,;-10.49,-3.61,;-9.24,-4.52,;-7.99,-3.61,;-8.47,-2.15,;1.54,1.85,;3.08,1.85,;10.01,.52,;10.78,1.85,)|
Show InChI InChI=1S/C26H33ClN4O3/c27-20-6-10-22(11-7-20)29-26(32)28-21-8-4-19(5-9-21)12-13-30-14-16-31(17-15-30)23-2-1-3-24-25(23)34-18-33-24/h1-3,6-7,10-11,19,21H,4-5,8-9,12-18H2,(H2,28,29,32)/t19-,21-
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1.04n/an/an/an/an/an/an/an/a



Hoffmann LA-Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl...


US Patent US8722683 (2014)


BindingDB Entry DOI: 10.7270/Q2J101VJ
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM141759
PNG
(US8921397, 1)
Show SMILES CC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:7.7,wD:4.3,(9.46,1.33,;7.92,1.33,;7.15,2.67,;7.15,,;5.61,,;4.84,1.33,;3.3,1.33,;2.53,,;.99,,;.22,-1.33,;-1.32,-1.33,;-2.09,-2.67,;-3.63,-2.67,;-4.4,-1.33,;-3.63,,;-2.09,,;-5.94,-1.33,;-6.85,-2.58,;-8.31,-2.1,;-8.31,-.56,;-9.46,.47,;-9.14,1.97,;-7.67,2.45,;-6.53,1.42,;-6.85,-.09,;3.3,-1.33,;4.84,-1.33,)|
Show InChI InChI=1/C23H32N2O2/c1-17(26)24-20-8-6-18(7-9-20)10-13-25-14-11-19(12-15-25)22-16-27-23-5-3-2-4-21(22)23/h2-5,16,18-20H,6-15H2,1H3,(H,24,26)/t18-,20-
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1.08n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1...


US Patent US8921397 (2014)


BindingDB Entry DOI: 10.7270/Q2VQ31C3
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM121454
PNG
(US8722683, 1)
Show SMILES CC(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2cccc3OCOc23)CC1 |r,wU:4.3,wD:7.7,(9.24,.52,;7.7,.52,;6.93,-.82,;6.93,1.85,;5.39,1.85,;4.62,.52,;3.08,.52,;2.31,1.85,;.77,1.85,;,.52,;-1.54,.52,;-2.31,-.82,;-3.85,-.82,;-4.62,.52,;-3.85,1.85,;-2.31,1.85,;-6.16,.52,;-6.93,1.85,;-8.47,1.85,;-9.24,.52,;-8.47,-.82,;-8.95,-2.28,;-7.7,-3.19,;-6.45,-2.28,;-6.93,-.82,;3.08,3.19,;4.62,3.19,)|
Show InChI InChI=1S/C21H31N3O3/c1-16(25)22-18-7-5-17(6-8-18)9-10-23-11-13-24(14-12-23)19-3-2-4-20-21(19)27-15-26-20/h2-4,17-18H,5-15H2,1H3,(H,22,25)/t17-,18-
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1.15n/an/an/an/an/an/an/an/a



Hoffmann LA-Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl...


US Patent US8722683 (2014)


BindingDB Entry DOI: 10.7270/Q2J101VJ
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM107516
PNG
(US8598357, 19)
Show SMILES Cc1cc(CC(=O)N[C@H]2CC[C@H](CCN3CCC(CC3)c3cccc4OCOc34)CC2)on1 |r,wU:8.7,wD:11.11,(11.3,-3.05,;9.97,-2.28,;9.49,-.82,;7.95,-.82,;7.18,.52,;5.64,.52,;4.87,-.82,;4.87,1.85,;3.33,1.85,;2.56,.52,;1.02,.52,;.25,1.85,;-1.29,1.85,;-2.06,.52,;-3.6,.52,;-4.37,-.82,;-5.91,-.82,;-6.68,.52,;-5.91,1.85,;-4.37,1.85,;-8.22,.52,;-8.99,1.85,;-10.53,1.85,;-11.3,.52,;-10.53,-.82,;-11.01,-2.28,;-9.76,-3.19,;-8.51,-2.28,;-8.99,-.82,;1.02,3.19,;2.56,3.19,;7.47,-2.28,;8.72,-3.19,)|
Show InChI InChI=1S/C26H35N3O4/c1-18-15-22(33-28-18)16-25(30)27-21-7-5-19(6-8-21)9-12-29-13-10-20(11-14-29)23-3-2-4-24-26(23)32-17-31-24/h2-4,15,19-21H,5-14,16-17H2,1H3,(H,27,30)/t19-,21-
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1.19n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expr...


US Patent US8598357 (2013)


BindingDB Entry DOI: 10.7270/Q27P8X2S
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50393753
PNG
(CHEMBL2159202)
Show SMILES Cc1nc2cnc3[nH]ccc3c2n1[C@@H]1CCNC[C@H]1F |r|
Show InChI InChI=1S/C14H16FN5/c1-8-19-11-7-18-14-9(2-5-17-14)13(11)20(8)12-3-4-16-6-10(12)15/h2,5,7,10,12,16H,3-4,6H2,1H3,(H,17,18)/t10-,12-/m1/s1
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1.20n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK1 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 m...


J Med Chem 55: 6176-93 (2012)


Article DOI: 10.1021/jm300628c
BindingDB Entry DOI: 10.7270/Q25Q4X6S
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM141760
PNG
(US8921397, 2)
Show SMILES COCCC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:10.10,wD:7.6,(11,-1.33,;10.23,,;8.69,,;7.92,1.33,;6.38,1.33,;5.61,2.67,;5.61,,;4.07,,;3.3,1.33,;1.76,1.33,;.99,,;-.55,,;-1.32,-1.33,;-2.86,-1.33,;-3.63,-2.67,;-5.17,-2.67,;-5.94,-1.33,;-5.17,,;-3.63,,;-7.48,-1.33,;-8.39,-2.58,;-9.85,-2.1,;-9.85,-.56,;-11,.47,;-10.68,1.97,;-9.21,2.45,;-8.07,1.42,;-8.39,-.09,;1.76,-1.33,;3.3,-1.33,)|
Show InChI InChI=1/C25H36N2O3/c1-29-17-13-25(28)26-21-8-6-19(7-9-21)10-14-27-15-11-20(12-16-27)23-18-30-24-5-3-2-4-22(23)24/h2-5,18-21H,6-17H2,1H3,(H,26,28)/t19-,21-
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1.22n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1...


US Patent US8921397 (2014)


BindingDB Entry DOI: 10.7270/Q2VQ31C3
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM121461
PNG
(US8722683, 8)
Show SMILES O=C(CC1CC1)N[C@H]1CC[C@H](CCN2CCN(CC2)c2cccc3OCOc23)CC1 |r,wU:7.7,wD:10.11,(5.88,-.82,;6.65,.52,;8.19,.52,;8.96,-.82,;8.96,-2.36,;10.29,-1.59,;5.88,1.85,;4.34,1.85,;3.57,.52,;2.03,.52,;1.26,1.85,;-.28,1.85,;-1.05,.52,;-2.59,.52,;-3.36,-.82,;-4.9,-.82,;-5.67,.52,;-4.9,1.85,;-3.36,1.85,;-7.21,.52,;-7.98,1.85,;-9.52,1.85,;-10.29,.52,;-9.52,-.82,;-10,-2.28,;-8.75,-3.19,;-7.51,-2.28,;-7.98,-.82,;2.03,3.19,;3.57,3.19,)|
Show InChI InChI=1S/C24H35N3O3/c28-23(16-19-4-5-19)25-20-8-6-18(7-9-20)10-11-26-12-14-27(15-13-26)21-2-1-3-22-24(21)30-17-29-22/h1-3,18-20H,4-17H2,(H,25,28)/t18-,20-
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1.23n/an/an/an/an/an/an/an/a



Hoffmann LA-Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl...


US Patent US8722683 (2014)


BindingDB Entry DOI: 10.7270/Q2J101VJ
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM141763
PNG
(US8921397, 5)
Show SMILES CCC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:8.8,wD:5.4,(9.84,,;9.07,1.33,;7.53,1.33,;6.76,2.67,;6.76,,;5.22,,;4.45,1.33,;2.91,1.33,;2.14,,;.6,,;-.17,-1.33,;-1.71,-1.33,;-2.48,-2.67,;-4.02,-2.67,;-4.79,-1.33,;-4.02,,;-2.48,,;-6.33,-1.33,;-7.23,-2.58,;-8.7,-2.1,;-8.7,-.56,;-9.84,.47,;-9.52,1.97,;-8.06,2.45,;-6.91,1.42,;-7.23,-.09,;2.91,-1.33,;4.45,-1.33,)|
Show InChI InChI=1/C24H34N2O2/c1-2-24(27)25-20-9-7-18(8-10-20)11-14-26-15-12-19(13-16-26)22-17-28-23-6-4-3-5-21(22)23/h3-6,17-20H,2,7-16H2,1H3,(H,25,27)/t18-,20-
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1.23n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1...


US Patent US8921397 (2014)


BindingDB Entry DOI: 10.7270/Q2VQ31C3
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM141779
PNG
(US8921397, 21)
Show SMILES OCCC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:9.9,wD:6.5,(10.61,0,;9.07,0,;8.3,1.33,;6.76,1.33,;5.99,2.67,;5.99,,;4.45,,;3.68,1.33,;2.14,1.33,;1.37,,;-.17,,;-.94,-1.33,;-2.48,-1.33,;-3.25,-2.67,;-4.79,-2.67,;-5.56,-1.33,;-4.79,,;-3.25,,;-7.1,-1.33,;-8,-2.58,;-9.47,-2.1,;-9.47,-.56,;-10.61,.47,;-10.29,1.97,;-8.83,2.45,;-7.68,1.42,;-8,-.09,;2.14,-1.33,;3.68,-1.33,)|
Show InChI InChI=1/C24H34N2O3/c27-16-12-24(28)25-20-7-5-18(6-8-20)9-13-26-14-10-19(11-15-26)22-17-29-23-4-2-1-3-21(22)23/h1-4,17-20,27H,5-16H2,(H,25,28)/t18-,20-
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1.27n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1...


US Patent US8921397 (2014)


BindingDB Entry DOI: 10.7270/Q2VQ31C3
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM121460
PNG
(US8722683, 7)
Show SMILES CCC(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2cccc3OCOc23)CC1 |r,wU:5.4,wD:8.8,(9.63,1.85,;8.85,.52,;7.31,.52,;6.54,-.82,;6.54,1.85,;5,1.85,;4.23,.52,;2.69,.52,;1.93,1.85,;.38,1.85,;-.38,.52,;-1.93,.52,;-2.69,-.82,;-4.23,-.82,;-5,.52,;-4.23,1.85,;-2.69,1.85,;-6.54,.52,;-7.31,1.85,;-8.85,1.85,;-9.63,.52,;-8.85,-.82,;-9.33,-2.28,;-8.08,-3.19,;-6.84,-2.28,;-7.31,-.82,;2.69,3.19,;4.23,3.19,)|
Show InChI InChI=1S/C22H33N3O3/c1-2-21(26)23-18-8-6-17(7-9-18)10-11-24-12-14-25(15-13-24)19-4-3-5-20-22(19)28-16-27-20/h3-5,17-18H,2,6-16H2,1H3,(H,23,26)/t17-,18-
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1.28n/an/an/an/an/an/an/an/a



Hoffmann LA-Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl...


US Patent US8722683 (2014)


BindingDB Entry DOI: 10.7270/Q2J101VJ
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM121465
PNG
(US8722683, 12)
Show SMILES COC(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2cccc3OCOc23)CC1 |r,wU:5.4,wD:8.8,(9.63,1.85,;8.86,.52,;7.32,.52,;6.55,-.82,;6.55,1.85,;5.01,1.85,;4.24,.52,;2.69,.52,;1.93,1.85,;.38,1.85,;-.39,.52,;-1.93,.52,;-2.69,-.82,;-4.24,-.82,;-5.01,.52,;-4.24,1.85,;-2.69,1.85,;-6.55,.52,;-7.32,1.85,;-8.86,1.85,;-9.63,.52,;-8.86,-.82,;-9.33,-2.28,;-8.09,-3.19,;-6.84,-2.28,;-7.32,-.82,;2.69,3.19,;4.24,3.19,)|
Show InChI InChI=1S/C21H31N3O4/c1-26-21(25)22-17-7-5-16(6-8-17)9-10-23-11-13-24(14-12-23)18-3-2-4-19-20(18)28-15-27-19/h2-4,16-17H,5-15H2,1H3,(H,22,25)/t16-,17-
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1.29n/an/an/an/an/an/an/an/a



Hoffmann LA-Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl...


US Patent US8722683 (2014)


BindingDB Entry DOI: 10.7270/Q2J101VJ
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM121530
PNG
(US8722683, 77)
Show SMILES O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(CC2)c2cccc3OCOc23)CC1)N1CCOCC1 |r,wU:4.3,wD:7.7,(5.31,-.25,;6.64,.52,;7.98,1.29,;5.87,1.85,;4.33,1.85,;3.56,.52,;2.02,.52,;1.25,1.85,;-.29,1.85,;-1.06,.52,;-2.6,.52,;-3.37,-.82,;-4.91,-.82,;-5.68,.52,;-4.91,1.85,;-3.37,1.85,;-7.22,.52,;-7.99,1.85,;-9.53,1.85,;-10.3,.52,;-9.53,-.82,;-10,-2.28,;-8.76,-3.19,;-7.51,-2.28,;-7.99,-.82,;2.02,3.19,;3.56,3.19,;7.73,-.57,;7.33,-2.06,;8.44,-3.12,;9.91,-2.72,;10.3,-1.25,;9.22,-.17,)|
Show InChI InChI=1S/C23H36N4O5S/c28-33(29,27-14-16-30-17-15-27)24-20-6-4-19(5-7-20)8-9-25-10-12-26(13-11-25)21-2-1-3-22-23(21)32-18-31-22/h1-3,19-20,24H,4-18H2/t19-,20-
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1.29n/an/an/an/an/an/an/an/a



Hoffmann LA-Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl...


US Patent US8722683 (2014)


BindingDB Entry DOI: 10.7270/Q2J101VJ
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50108392
PNG
((3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-I...)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c[nH]c2ccccc12 |r,THB:9:7:4.3:1|
Show InChI InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13+
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1.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




Bioorg Med Chem Lett 6: 1195-1198 (1996)


Article DOI: 10.1016/0960-894X(96)00200-4
BindingDB Entry DOI: 10.7270/Q23J3DGF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50393756
PNG
(CHEMBL2159198)
Show SMILES Cc1nc2cnc3[nH]ccc3c2n1C1CCCCC1
Show InChI InChI=1S/C15H18N4/c1-10-18-13-9-17-15-12(7-8-16-15)14(13)19(10)11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3,(H,16,17)
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1.30n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK1 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 m...


J Med Chem 55: 6176-93 (2012)


Article DOI: 10.1021/jm300628c
BindingDB Entry DOI: 10.7270/Q25Q4X6S
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50393739
PNG
(CHEMBL2159142)
Show SMILES Cc1nc2cnc3[nH]ccc3c2n1C1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C21H23N5/c1-15-24-19-13-23-21-18(7-10-22-21)20(19)26(15)17-8-11-25(12-9-17)14-16-5-3-2-4-6-16/h2-7,10,13,17H,8-9,11-12,14H2,1H3,(H,22,23)
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1.30n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK1 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 m...


J Med Chem 55: 6176-93 (2012)


Article DOI: 10.1021/jm300628c
BindingDB Entry DOI: 10.7270/Q25Q4X6S
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM141839
PNG
(US8921397, 81)
Show SMILES CCc1ccc(cc1)C(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:14.15,wD:11.11,(12.15,,;11.38,1.33,;9.84,1.33,;9.07,,;7.53,,;6.76,1.33,;7.53,2.67,;9.07,2.67,;5.22,1.33,;4.45,2.67,;4.45,,;2.91,,;2.14,1.33,;.6,1.33,;-.17,,;-1.71,,;-2.48,-1.33,;-4.02,-1.33,;-4.79,-2.67,;-6.33,-2.67,;-7.1,-1.33,;-6.33,,;-4.79,,;-8.64,-1.33,;-9.54,-2.58,;-11.01,-2.1,;-11.01,-.56,;-12.15,.47,;-11.83,1.97,;-10.37,2.45,;-9.22,1.42,;-9.54,-.09,;.6,-1.33,;2.14,-1.33,)|
Show InChI InChI=1/C30H38N2O2/c1-2-22-7-11-25(12-8-22)30(33)31-26-13-9-23(10-14-26)15-18-32-19-16-24(17-20-32)28-21-34-29-6-4-3-5-27(28)29/h3-8,11-12,21,23-24,26H,2,9-10,13-20H2,1H3,(H,31,33)/t23-,26-
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1.33n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1...


US Patent US8921397 (2014)


BindingDB Entry DOI: 10.7270/Q2VQ31C3
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM121466
PNG
(US8722683, 13)
Show SMILES Cc1cc(CC(=O)N[C@H]2CC[C@H](CCN3CCN(CC3)c3cccc4OCOc34)CC2)on1 |r,wU:8.7,wD:11.11,(11.3,3.57,;9.97,2.8,;9.49,1.33,;7.95,1.33,;7.18,,;5.64,,;4.87,-1.33,;4.87,1.33,;3.33,1.33,;2.56,,;1.02,,;.25,1.33,;-1.29,1.33,;-2.06,,;-3.6,,;-4.37,-1.33,;-5.91,-1.33,;-6.68,,;-5.91,1.33,;-4.37,1.33,;-8.22,,;-8.99,1.33,;-10.53,1.33,;-11.3,,;-10.53,-1.33,;-11.01,-2.8,;-9.76,-3.7,;-8.51,-2.8,;-8.99,-1.33,;1.02,2.67,;2.56,2.67,;7.47,2.8,;8.72,3.7,)|
Show InChI InChI=1S/C25H34N4O4/c1-18-15-21(33-27-18)16-24(30)26-20-7-5-19(6-8-20)9-10-28-11-13-29(14-12-28)22-3-2-4-23-25(22)32-17-31-23/h2-4,15,19-20H,5-14,16-17H2,1H3,(H,26,30)/t19-,20-
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1.34n/an/an/an/an/an/an/an/a



Hoffmann LA-Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl...


US Patent US8722683 (2014)


BindingDB Entry DOI: 10.7270/Q2J101VJ
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM141767
PNG
(US8921397, 9)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1)c1ccccc1 |r,wU:6.6,wD:3.2,(5.61,2.67,;6.38,1.33,;5.61,,;4.07,,;3.3,1.33,;1.76,1.33,;.99,,;-.55,,;-1.32,-1.33,;-2.86,-1.33,;-3.63,-2.67,;-5.17,-2.67,;-5.94,-1.33,;-5.17,,;-3.63,,;-7.48,-1.33,;-8.39,-2.58,;-9.85,-2.1,;-9.85,-.56,;-11,.47,;-10.68,1.97,;-9.21,2.45,;-8.07,1.42,;-8.39,-.09,;1.76,-1.33,;3.3,-1.33,;7.92,1.33,;8.69,,;10.23,,;11,1.33,;10.23,2.67,;8.69,2.67,)|
Show InChI InChI=1/C28H34N2O2/c31-28(23-6-2-1-3-7-23)29-24-12-10-21(11-13-24)14-17-30-18-15-22(16-19-30)26-20-32-27-9-5-4-8-25(26)27/h1-9,20-22,24H,10-19H2,(H,29,31)/t21-,24-
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1.34n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1...


US Patent US8921397 (2014)


BindingDB Entry DOI: 10.7270/Q2VQ31C3
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM106438
PNG
(US8586579, 27)
Show SMILES OCC(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nccc3sccc23)CC1 |r,wU:5.4,wD:8.8,(9.63,1.85,;8.86,.52,;7.32,.52,;6.55,-.82,;6.55,1.85,;5.01,1.85,;4.23,.52,;2.69,.52,;1.92,1.85,;.38,1.85,;-.39,.52,;-1.93,.52,;-2.7,-.82,;-4.24,-.82,;-5.01,.52,;-4.24,1.85,;-2.7,1.85,;-6.55,.52,;-7.32,1.85,;-8.86,1.85,;-9.63,.52,;-8.86,-.82,;-9.33,-2.28,;-8.09,-3.19,;-6.84,-2.28,;-7.32,-.82,;2.69,3.19,;4.23,3.19,)|
Show InChI InChI=1S/C21H30N4O2S/c26-15-20(27)23-17-3-1-16(2-4-17)6-9-24-10-12-25(13-11-24)21-18-7-14-28-19(18)5-8-22-21/h5,7-8,14,16-17,26H,1-4,6,9-13,15H2,(H,23,27)/t16-,17-
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1.40n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expr...


US Patent US8586579 (2013)


BindingDB Entry DOI: 10.7270/Q2QV3K55
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM106438
PNG
(US8586579, 27)
Show SMILES OCC(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nccc3sccc23)CC1 |r,wU:5.4,wD:8.8,(9.63,1.85,;8.86,.52,;7.32,.52,;6.55,-.82,;6.55,1.85,;5.01,1.85,;4.23,.52,;2.69,.52,;1.92,1.85,;.38,1.85,;-.39,.52,;-1.93,.52,;-2.7,-.82,;-4.24,-.82,;-5.01,.52,;-4.24,1.85,;-2.7,1.85,;-6.55,.52,;-7.32,1.85,;-8.86,1.85,;-9.63,.52,;-8.86,-.82,;-9.33,-2.28,;-8.09,-3.19,;-6.84,-2.28,;-7.32,-.82,;2.69,3.19,;4.23,3.19,)|
Show InChI InChI=1S/C21H30N4O2S/c26-15-20(27)23-17-3-1-16(2-4-17)6-9-24-10-12-25(13-11-24)21-18-7-14-28-19(18)5-8-22-21/h5,7-8,14,16-17,26H,1-4,6,9-13,15H2,(H,23,27)/t16-,17-
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1.40n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expr...


US Patent US8586579 (2013)


BindingDB Entry DOI: 10.7270/Q2QV3K55
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM121481
PNG
(US8722683, 28)
Show SMILES OC1(CC(=O)N[C@H]2CC[C@H](CCN3CCN(CC3)c3cccc4OCOc34)CC2)CCC1 |r,wU:6.5,wD:9.9,(7.24,-1.59,;8.57,-.82,;7.8,.52,;6.26,.52,;5.49,-.82,;5.49,1.85,;3.95,1.85,;3.18,.52,;1.64,.52,;.87,1.85,;-.67,1.85,;-1.44,.52,;-2.98,.52,;-3.75,-.82,;-5.29,-.82,;-6.06,.52,;-5.29,1.85,;-3.75,1.85,;-7.6,.52,;-8.37,1.85,;-9.91,1.85,;-10.68,.52,;-9.91,-.82,;-10.38,-2.28,;-9.14,-3.19,;-7.89,-2.28,;-8.37,-.82,;1.64,3.19,;3.18,3.19,;9.34,-2.15,;10.68,-1.38,;9.91,-.05,)|
Show InChI InChI=1S/C25H37N3O4/c29-23(17-25(30)10-2-11-25)26-20-7-5-19(6-8-20)9-12-27-13-15-28(16-14-27)21-3-1-4-22-24(21)32-18-31-22/h1,3-4,19-20,30H,2,5-18H2,(H,26,29)/t19-,20-
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1.40n/an/an/an/an/an/an/an/a



Hoffmann LA-Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl...


US Patent US8722683 (2014)


BindingDB Entry DOI: 10.7270/Q2J101VJ
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM141765
PNG
(US8921397, 7)
Show SMILES CS(=O)(=O)CC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:11.11,wD:8.7,(9.95,-1.33,;9.18,,;10.51,.77,;7.84,-.77,;8.41,1.33,;6.87,1.33,;6.1,2.67,;6.1,,;4.56,,;3.79,1.33,;2.25,1.33,;1.48,,;-.06,,;-.83,-1.33,;-2.37,-1.33,;-3.14,-2.67,;-4.68,-2.67,;-5.45,-1.33,;-4.68,,;-3.14,,;-6.99,-1.33,;-7.9,-2.58,;-9.36,-2.1,;-9.36,-.56,;-10.51,.47,;-10.19,1.97,;-8.72,2.45,;-7.58,1.42,;-7.9,-.09,;2.25,-1.33,;3.79,-1.33,)|
Show InChI InChI=1/C24H34N2O4S/c1-31(28,29)17-24(27)25-20-8-6-18(7-9-20)10-13-26-14-11-19(12-15-26)22-16-30-23-5-3-2-4-21(22)23/h2-5,16,18-20H,6-15,17H2,1H3,(H,25,27)/t18-,20-
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1.45n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1...


US Patent US8921397 (2014)


BindingDB Entry DOI: 10.7270/Q2VQ31C3
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM121508
PNG
(US8722683, 55)
Show SMILES CS(=O)(=O)CC(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2cccc3OCOc23)CC1 |r,wU:8.7,wD:11.11,(9.73,-2.15,;8.96,-.82,;7.62,-1.59,;10.29,-.05,;8.19,.52,;6.65,.52,;5.88,-.82,;5.88,1.85,;4.34,1.85,;3.57,.52,;2.03,.52,;1.26,1.85,;-.28,1.85,;-1.05,.52,;-2.59,.52,;-3.36,-.82,;-4.9,-.82,;-5.67,.52,;-4.9,1.85,;-3.36,1.85,;-7.21,.52,;-7.98,1.85,;-9.52,1.85,;-10.29,.52,;-9.52,-.82,;-10,-2.28,;-8.75,-3.19,;-7.51,-2.28,;-7.98,-.82,;2.03,3.19,;3.57,3.19,)|
Show InChI InChI=1S/C22H33N3O5S/c1-31(27,28)15-21(26)23-18-7-5-17(6-8-18)9-10-24-11-13-25(14-12-24)19-3-2-4-20-22(19)30-16-29-20/h2-4,17-18H,5-16H2,1H3,(H,23,26)/t17-,18-
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1.45n/an/an/an/an/an/an/an/a



Hoffmann LA-Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl...


US Patent US8722683 (2014)


BindingDB Entry DOI: 10.7270/Q2J101VJ
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM141810
PNG
(US8921397, 52)
Show SMILES COC(CC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1)OC |r,wU:10.10,wD:7.6,(11,1.33,;10.23,,;8.69,,;7.92,1.33,;6.38,1.33,;5.61,2.67,;5.61,,;4.07,,;3.3,1.33,;1.76,1.33,;.99,,;-.55,,;-1.32,-1.33,;-2.86,-1.33,;-3.63,,;-5.17,,;-5.94,-1.33,;-5.17,-2.67,;-3.63,-2.67,;-7.48,-1.33,;-8.39,-2.58,;-9.85,-2.1,;-9.85,-.56,;-11,.47,;-10.68,1.97,;-9.21,2.45,;-8.07,1.42,;-8.39,-.09,;1.76,-1.33,;3.3,-1.33,;7.92,-1.33,;8.69,-2.67,)|
Show InChI InChI=1/C26H38N2O4/c1-30-26(31-2)17-25(29)27-21-9-7-19(8-10-21)11-14-28-15-12-20(13-16-28)23-18-32-24-6-4-3-5-22(23)24/h3-6,18-21,26H,7-17H2,1-2H3,(H,27,29)/t19-,21-
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1.46n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1...


US Patent US8921397 (2014)


BindingDB Entry DOI: 10.7270/Q2VQ31C3
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM141769
PNG
(US8921397, 11)
Show SMILES OCC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:8.8,wD:5.4,(9.84,,;9.07,1.33,;7.53,1.33,;6.76,2.67,;6.76,,;5.22,,;4.45,1.33,;2.91,1.33,;2.14,,;.6,,;-.17,-1.33,;-1.71,-1.33,;-2.48,-2.67,;-4.02,-2.67,;-4.79,-1.33,;-4.02,,;-2.48,,;-6.33,-1.33,;-7.23,-2.58,;-8.7,-2.1,;-8.7,-.56,;-9.84,.47,;-9.52,1.97,;-8.06,2.45,;-6.91,1.42,;-7.23,-.09,;2.91,-1.33,;4.45,-1.33,)|
Show InChI InChI=1/C23H32N2O3/c26-15-23(27)24-19-7-5-17(6-8-19)9-12-25-13-10-18(11-14-25)21-16-28-22-4-2-1-3-20(21)22/h1-4,16-19,26H,5-15H2,(H,24,27)/t17-,19-
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1.47n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1...


US Patent US8921397 (2014)


BindingDB Entry DOI: 10.7270/Q2VQ31C3
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM141780
PNG
(US8921397, 22)
Show SMILES OC1(CC1)C(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:10.11,wD:7.7,(9.48,2.67,;8.71,1.33,;9.11,-.15,;10.2,.94,;7.17,1.33,;6.4,2.67,;6.4,,;4.86,,;4.09,1.33,;2.55,1.33,;1.78,,;.24,,;-.53,-1.33,;-2.07,-1.33,;-2.84,-2.67,;-4.38,-2.67,;-5.15,-1.33,;-4.38,,;-2.84,,;-6.69,-1.33,;-7.59,-2.58,;-9.06,-2.1,;-9.06,-.56,;-10.2,.47,;-9.88,1.97,;-8.42,2.45,;-7.27,1.42,;-7.59,-.09,;2.55,-1.33,;4.09,-1.33,)|
Show InChI InChI=1/C25H34N2O3/c28-24(25(29)12-13-25)26-20-7-5-18(6-8-20)9-14-27-15-10-19(11-16-27)22-17-30-23-4-2-1-3-21(22)23/h1-4,17-20,29H,5-16H2,(H,26,28)/t18-,20-
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1.48n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1...


US Patent US8921397 (2014)


BindingDB Entry DOI: 10.7270/Q2VQ31C3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50393750
PNG
(CHEMBL2159205)
Show SMILES Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](CC1)NCCC#N |r,wU:16.22,wD:13.15,(11.06,-.77,;11.78,-2.13,;11.1,-3.52,;12.21,-4.59,;12.16,-6.13,;13.46,-6.94,;14.82,-6.22,;16.27,-6.76,;17.22,-5.54,;16.36,-4.26,;14.88,-4.68,;13.57,-3.87,;13.31,-2.35,;14.65,-1.58,;15.98,-2.35,;17.31,-1.58,;17.31,-.04,;15.98,.73,;14.64,-.04,;18.65,.73,;18.64,2.27,;17.31,3.04,;17.31,4.58,;17.31,6.12,)|
Show InChI InChI=1S/C18H22N6/c1-12-23-16-11-22-18-15(7-10-21-18)17(16)24(12)14-5-3-13(4-6-14)20-9-2-8-19/h7,10-11,13-14,20H,2-6,9H2,1H3,(H,21,22)/t13-,14-
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1.5n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK1 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 m...


J Med Chem 55: 6176-93 (2012)


Article DOI: 10.1021/jm300628c
BindingDB Entry DOI: 10.7270/Q25Q4X6S
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM121480
PNG
(US8722683, 27)
Show SMILES CC(C)(O)CC(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2cccc3OCOc23)CC1 |r,wU:8.7,wD:11.11,(9.73,-2.15,;8.96,-.82,;7.62,-1.59,;10.29,-.05,;8.19,.52,;6.65,.52,;5.88,-.82,;5.88,1.85,;4.34,1.85,;3.57,.52,;2.03,.52,;1.26,1.85,;-.28,1.85,;-1.05,.52,;-2.59,.52,;-3.36,-.82,;-4.9,-.82,;-5.67,.52,;-4.9,1.85,;-3.36,1.85,;-7.21,.52,;-7.98,1.85,;-9.52,1.85,;-10.29,.52,;-9.52,-.82,;-10,-2.28,;-8.75,-3.19,;-7.51,-2.28,;-7.98,-.82,;2.03,3.19,;3.57,3.19,)|
Show InChI InChI=1S/C24H37N3O4/c1-24(2,29)16-22(28)25-19-8-6-18(7-9-19)10-11-26-12-14-27(15-13-26)20-4-3-5-21-23(20)31-17-30-21/h3-5,18-19,29H,6-17H2,1-2H3,(H,25,28)/t18-,19-
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1.56n/an/an/an/an/an/an/an/a



Hoffmann LA-Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl...


US Patent US8722683 (2014)


BindingDB Entry DOI: 10.7270/Q2J101VJ
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM121469
PNG
(US8722683, 16)
Show SMILES FC(F)(F)CC(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2cccc3OCOc23)CC1 |r,wU:8.7,wD:11.11,(9.73,-2.15,;8.96,-.82,;10.29,-.05,;7.62,-1.59,;8.19,.52,;6.65,.52,;5.88,-.82,;5.88,1.85,;4.34,1.85,;3.57,.52,;2.03,.52,;1.26,1.85,;-.28,1.85,;-1.05,.52,;-2.59,.52,;-3.36,-.82,;-4.9,-.82,;-5.67,.52,;-4.9,1.85,;-3.36,1.85,;-7.21,.52,;-7.98,1.85,;-9.52,1.85,;-10.29,.52,;-9.52,-.82,;-10,-2.28,;-8.75,-3.19,;-7.51,-2.28,;-7.98,-.82,;2.03,3.19,;3.57,3.19,)|
Show InChI InChI=1S/C22H30F3N3O3/c23-22(24,25)14-20(29)26-17-6-4-16(5-7-17)8-9-27-10-12-28(13-11-27)18-2-1-3-19-21(18)31-15-30-19/h1-3,16-17H,4-15H2,(H,26,29)/t16-,17-
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1.57n/an/an/an/an/an/an/an/a



Hoffmann LA-Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl...


US Patent US8722683 (2014)


BindingDB Entry DOI: 10.7270/Q2J101VJ
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM121472
PNG
(US8722683, 19)
Show SMILES CCCC(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2cccc3OCOc23)CC1 |r,wU:6.5,wD:9.9,(10.39,-.82,;8.85,-.82,;8.08,.52,;6.54,.52,;5.77,-.82,;5.77,1.85,;4.23,1.85,;3.46,.52,;1.92,.52,;1.15,1.85,;-.38,1.85,;-1.15,.52,;-2.69,.52,;-3.46,-.82,;-5,-.82,;-5.77,.52,;-5,1.85,;-3.46,1.85,;-7.31,.52,;-8.08,1.85,;-9.62,1.85,;-10.39,.52,;-9.62,-.82,;-10.1,-2.28,;-8.85,-3.19,;-7.61,-2.28,;-8.08,-.82,;1.92,3.19,;3.46,3.19,)|
Show InChI InChI=1S/C23H35N3O3/c1-2-4-22(27)24-19-9-7-18(8-10-19)11-12-25-13-15-26(16-14-25)20-5-3-6-21-23(20)29-17-28-21/h3,5-6,18-19H,2,4,7-17H2,1H3,(H,24,27)/t18-,19-
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1.58n/an/an/an/an/an/an/an/a



Hoffmann LA-Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl...


US Patent US8722683 (2014)


BindingDB Entry DOI: 10.7270/Q2J101VJ
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM106429
PNG
(US8586579, 18)
Show SMILES CCC(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nccc3sccc23)CC1 |r,wU:5.4,wD:8.8,(9.63,1.85,;8.85,.52,;7.31,.52,;6.54,-.82,;6.54,1.85,;5,1.85,;4.23,.52,;2.69,.52,;1.93,1.85,;.38,1.85,;-.38,.52,;-1.93,.52,;-2.69,-.82,;-4.23,-.82,;-5,.52,;-4.23,1.85,;-2.69,1.85,;-6.54,.52,;-7.31,1.85,;-8.85,1.85,;-9.63,.52,;-8.85,-.82,;-9.33,-2.28,;-8.08,-3.19,;-6.84,-2.28,;-7.31,-.82,;2.69,3.19,;4.23,3.19,)|
Show InChI InChI=1S/C22H32N4OS/c1-2-21(27)24-18-5-3-17(4-6-18)8-11-25-12-14-26(15-13-25)22-19-9-16-28-20(19)7-10-23-22/h7,9-10,16-18H,2-6,8,11-15H2,1H3,(H,24,27)/t17-,18-
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1.60n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expr...


US Patent US8586579 (2013)


BindingDB Entry DOI: 10.7270/Q2QV3K55
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM141834
PNG
(US8921397, 76)
Show SMILES O=C(CC1COC1)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:11.12,wD:8.8,(6.02,2.67,;6.79,1.33,;8.33,1.33,;9.1,,;8.7,-1.49,;10.19,-1.89,;10.59,-.4,;6.02,,;4.48,,;3.71,1.33,;2.17,1.33,;1.4,,;-.14,,;-.91,-1.33,;-2.45,-1.33,;-3.22,-2.67,;-4.76,-2.67,;-5.53,-1.33,;-4.76,,;-3.22,,;-7.07,-1.33,;-7.98,-2.58,;-9.44,-2.1,;-9.44,-.56,;-10.59,.47,;-10.27,1.97,;-8.8,2.45,;-7.66,1.42,;-7.98,-.09,;2.17,-1.33,;3.71,-1.33,)|
Show InChI InChI=1/C26H36N2O3/c29-26(15-20-16-30-17-20)27-22-7-5-19(6-8-22)9-12-28-13-10-21(11-14-28)24-18-31-25-4-2-1-3-23(24)25/h1-4,18-22H,5-17H2,(H,27,29)/t19-,22-
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1.64n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1...


US Patent US8921397 (2014)


BindingDB Entry DOI: 10.7270/Q2VQ31C3
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM141832
PNG
(US8921397, 74)
Show SMILES O=C(Cc1ccc2OCOc2c1)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:16.18,wD:13.14,(4.77,3.24,;5.54,1.91,;7.08,1.91,;7.85,.57,;7.08,-.76,;7.85,-2.09,;9.39,-2.09,;10.42,-3.24,;11.83,-2.61,;11.67,-1.08,;10.16,-.76,;9.39,.57,;4.77,.57,;3.23,.57,;2.46,1.91,;.92,1.91,;.15,.57,;-1.39,.57,;-2.16,-.76,;-3.7,-.76,;-4.47,.57,;-6.01,.57,;-6.78,-.76,;-6.01,-2.09,;-4.47,-2.09,;-8.32,-.76,;-9.22,-2.01,;-10.69,-1.53,;-10.69,.01,;-11.83,1.04,;-11.51,2.55,;-10.05,3.02,;-8.9,1.99,;-9.22,.48,;.92,-.76,;2.46,-.76,)|
Show InChI InChI=1/C30H36N2O4/c33-30(18-22-7-10-28-29(17-22)36-20-35-28)31-24-8-5-21(6-9-24)11-14-32-15-12-23(13-16-32)26-19-34-27-4-2-1-3-25(26)27/h1-4,7,10,17,19,21,23-24H,5-6,8-9,11-16,18,20H2,(H,31,33)/t21-,24-
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1.66n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1...


US Patent US8921397 (2014)


BindingDB Entry DOI: 10.7270/Q2VQ31C3
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM121463
PNG
(US8722683, 10)
Show SMILES OCC(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2cccc3OCOc23)CC1 |r,wU:5.4,wD:8.8,(9.63,1.85,;8.85,.52,;7.31,.52,;6.54,-.82,;6.54,1.85,;5,1.85,;4.23,.52,;2.69,.52,;1.93,1.85,;.38,1.85,;-.38,.52,;-1.93,.52,;-2.69,-.82,;-4.23,-.82,;-5,.52,;-4.23,1.85,;-2.69,1.85,;-6.54,.52,;-7.31,1.85,;-8.85,1.85,;-9.63,.52,;-8.85,-.82,;-9.33,-2.28,;-8.08,-3.19,;-6.84,-2.28,;-7.31,-.82,;2.69,3.19,;4.23,3.19,)|
Show InChI InChI=1S/C21H31N3O4/c25-14-20(26)22-17-6-4-16(5-7-17)8-9-23-10-12-24(13-11-23)18-2-1-3-19-21(18)28-15-27-19/h1-3,16-17,25H,4-15H2,(H,22,26)/t16-,17-
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1.69n/an/an/an/an/an/an/an/a



Hoffmann LA-Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl...


US Patent US8722683 (2014)


BindingDB Entry DOI: 10.7270/Q2J101VJ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM106435
PNG
(US8586579, 24)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nccc3sccc23)CC1)C1CCOCC1 |r,wU:3.2,wD:6.6,(5.39,-.82,;6.16,.52,;5.39,1.85,;3.85,1.85,;3.08,.52,;1.54,.52,;.77,1.85,;-.77,1.85,;-1.54,.52,;-3.08,.52,;-3.85,-.82,;-5.39,-.82,;-6.16,.52,;-5.39,1.85,;-3.85,1.85,;-7.7,.52,;-8.47,1.85,;-10.01,1.85,;-10.78,.52,;-10.01,-.82,;-10.49,-2.28,;-9.24,-3.19,;-7.99,-2.28,;-8.47,-.82,;1.54,3.19,;3.08,3.19,;7.7,.52,;8.47,-.82,;10.01,-.82,;10.78,.52,;10.01,1.85,;8.47,1.85,)|
Show InChI InChI=1S/C25H36N4O2S/c30-25(20-7-16-31-17-8-20)27-21-3-1-19(2-4-21)6-11-28-12-14-29(15-13-28)24-22-9-18-32-23(22)5-10-26-24/h5,9-10,18-21H,1-4,6-8,11-17H2,(H,27,30)/t19-,21-
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1.70n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expr...


US Patent US8586579 (2013)


BindingDB Entry DOI: 10.7270/Q2QV3K55
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM141791
PNG
(US8921397, 33)
Show SMILES CCCC(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:9.9,wD:6.5,(10.61,,;9.07,,;8.3,1.33,;6.76,1.33,;5.99,2.67,;5.99,,;4.45,,;3.68,1.33,;2.14,1.33,;1.37,,;-.17,,;-.94,-1.33,;-2.48,-1.33,;-3.25,-2.67,;-4.79,-2.67,;-5.56,-1.33,;-4.79,,;-3.25,,;-7.1,-1.33,;-8,-2.58,;-9.47,-2.1,;-9.47,-.56,;-10.61,.47,;-10.29,1.97,;-8.83,2.45,;-7.68,1.42,;-8,-.09,;2.14,-1.33,;3.68,-1.33,)|
Show InChI InChI=1/C25H36N2O2/c1-2-5-25(28)26-21-10-8-19(9-11-21)12-15-27-16-13-20(14-17-27)23-18-29-24-7-4-3-6-22(23)24/h3-4,6-7,18-21H,2,5,8-17H2,1H3,(H,26,28)/t19-,21-
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1.71n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1...


US Patent US8921397 (2014)


BindingDB Entry DOI: 10.7270/Q2VQ31C3
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM141772
PNG
(US8921397, 14)
Show SMILES CC(C)C(=O)N[C@H]1CC[C@H](CCN2CCC(CC2)c2coc3ccccc23)CC1 |r,wU:9.9,wD:6.5,(9.84,,;9.07,1.33,;9.84,2.67,;7.53,1.33,;6.76,2.67,;6.76,,;5.22,,;4.45,1.33,;2.91,1.33,;2.14,,;.6,,;-.17,-1.33,;-1.71,-1.33,;-2.48,-2.67,;-4.02,-2.67,;-4.79,-1.33,;-4.02,,;-2.48,,;-6.33,-1.33,;-7.23,-2.58,;-8.7,-2.1,;-8.7,-.56,;-9.84,.47,;-9.52,1.97,;-8.06,2.45,;-6.91,1.42,;-7.23,-.09,;2.91,-1.33,;4.45,-1.33,)|
Show InChI InChI=1/C25H36N2O2/c1-18(2)25(28)26-21-9-7-19(8-10-21)11-14-27-15-12-20(13-16-27)23-17-29-24-6-4-3-5-22(23)24/h3-6,17-21H,7-16H2,1-2H3,(H,26,28)/t19-,21-
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1.78n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
liquots of membrane preparations were thawed at RT, resuspended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KC1...


US Patent US8921397 (2014)


BindingDB Entry DOI: 10.7270/Q2VQ31C3
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM121501
PNG
(US8722683, 48)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2cccc3OCOc23)CC1)c1cccnc1 |r,wU:3.2,wD:6.6,(5.39,-.82,;6.16,.52,;5.39,1.85,;3.85,1.85,;3.08,.52,;1.54,.52,;.77,1.85,;-.77,1.85,;-1.54,.52,;-3.08,.52,;-3.85,-.82,;-5.39,-.82,;-6.16,.52,;-5.39,1.85,;-3.85,1.85,;-7.7,.52,;-8.47,1.85,;-10.01,1.85,;-10.78,.52,;-10.01,-.82,;-10.49,-2.28,;-9.24,-3.19,;-7.99,-2.28,;-8.47,-.82,;1.54,3.19,;3.08,3.19,;7.7,.52,;8.47,-.82,;10.01,-.82,;10.78,.52,;10.01,1.85,;8.47,1.85,)|
Show InChI InChI=1S/C25H32N4O3/c30-25(20-3-2-11-26-17-20)27-21-8-6-19(7-9-21)10-12-28-13-15-29(16-14-28)22-4-1-5-23-24(22)32-18-31-23/h1-5,11,17,19,21H,6-10,12-16,18H2,(H,27,30)/t19-,21-
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1.79n/an/an/an/an/an/an/an/a



Hoffmann LA-Roche Inc.

US Patent


Assay Description
Aliquots of membrane preparations were thawed at RT, resupended in assay buffer (D2, D3: 50 mM Tris-HCl, 120 mM NaCl, 5 mM MgCl2, 1 mM EDTA, 5 mM KCl...


US Patent US8722683 (2014)


BindingDB Entry DOI: 10.7270/Q2J101VJ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50393744
PNG
(CHEMBL2159210)
Show SMILES Cc1nc2cnc3[nH]ccc3c2n1[C@@H]1CCC[C@@H](O)C1 |r|
Show InChI InChI=1S/C15H18N4O/c1-9-18-13-8-17-15-12(5-6-16-15)14(13)19(9)10-3-2-4-11(20)7-10/h5-6,8,10-11,20H,2-4,7H2,1H3,(H,16,17)/t10-,11-/m1/s1
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1.80n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK1 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 m...


J Med Chem 55: 6176-93 (2012)


Article DOI: 10.1021/jm300628c
BindingDB Entry DOI: 10.7270/Q25Q4X6S
More data for this
Ligand-Target Pair
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