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Compile Data Set for Download or QSAR

Found 1400 hits with Last Name = 'tivitmahaisoon' and Initial = 'p'   
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
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50394918
PNG
(CHEMBL2165504)
Show SMILES CC(C)(N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2c(F)ccc3[nH]ccc23)CC1)C(N)=O
Show InChI InChI=1S/C27H32FN7O2S/c1-27(2,26(29)36)35-9-7-33(8-10-35)16-17-15-21-23(38-17)25(34-11-13-37-14-12-34)32-24(31-21)22-18-5-6-30-20(18)4-3-19(22)28/h3-6,15,30H,7-14,16H2,1-2H3,(H2,29,36)
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 6.60E+3n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP3A4 in human liver microsomes preincubated for 30 mins

J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50394917
PNG
(CHEMBL2165505)
Show SMILES Fc1ccc2[nH]ccc2c1-c1nc(N2CCOCC2)c2sc(CN3CCN4CCOC[C@H]4C3)cc2n1 |r|
Show InChI InChI=1S/C26H29FN6O2S/c27-20-1-2-21-19(3-4-28-21)23(20)25-29-22-13-18(15-31-5-6-32-7-12-35-16-17(32)14-31)36-24(22)26(30-25)33-8-10-34-11-9-33/h1-4,13,17,28H,5-12,14-16H2/t17-/m1/s1
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 7.80E+4n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP3A4 in human liver microsomes preincubated for 30 mins

J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM50433240
PNG
(CHEMBL2376157)
Show SMILES C[C@@H](NC(=O)c1c[nH]c2ncc(nc12)-c1ncn2cc(F)ccc12)C(=O)N1CC(C1)C#N |r|
Show InChI InChI=1S/C21H17FN8O2/c1-11(21(32)29-7-12(4-23)8-29)27-20(31)14-5-24-19-17(14)28-15(6-25-19)18-16-3-2-13(22)9-30(16)10-26-18/h2-3,5-6,9-12H,7-8H2,1H3,(H,24,25)(H,27,31)/t11-/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVKD as substrate incubated for 10 mins prior to substrate addition meas...

Bioorg Med Chem Lett 23: 2793-800 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.012
BindingDB Entry DOI: 10.7270/Q2QR4ZG3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM50433243
PNG
(CHEMBL2376154)
Show SMILES Cn1nc(-c2cnc3[nH]cc(C(=O)N[C@H](C4CC4)C(=O)N4CC(C4)C#N)c3n2)c2ccc(Cl)cc12 |r|
Show InChI InChI=1S/C24H21ClN8O2/c1-32-18-6-14(25)4-5-15(18)20(31-32)17-9-28-22-21(29-17)16(8-27-22)23(34)30-19(13-2-3-13)24(35)33-10-12(7-26)11-33/h4-6,8-9,12-13,19H,2-3,10-11H2,1H3,(H,27,28)(H,30,34)/t19-/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVKD as substrate incubated for 10 mins prior to substrate addition meas...

Bioorg Med Chem Lett 23: 2793-800 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.012
BindingDB Entry DOI: 10.7270/Q2QR4ZG3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM50426601
PNG
(CHEMBL2325895)
Show SMILES CC(C)(C)[C@@H](NC(=O)c1c[nH]c2ncc(nc12)C1CC1)C(=O)N1CC(C1)C#N |r|
Show InChI InChI=1S/C20H24N6O2/c1-20(2,3)16(19(28)26-9-11(6-21)10-26)25-18(27)13-7-22-17-15(13)24-14(8-23-17)12-4-5-12/h7-8,11-12,16H,4-5,9-10H2,1-3H3,(H,22,23)(H,25,27)/t16-/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVKD as substrate incubated for 10 mins prior to substrate addition meas...

Bioorg Med Chem Lett 23: 2793-800 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.012
BindingDB Entry DOI: 10.7270/Q2QR4ZG3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM50433254
PNG
(CHEMBL2376040)
Show SMILES COc1cc(cc(OC)c1OC)-c1cnc2[nH]cc(C(=O)N[C@H](C)C(=O)N3CC(C3)C#N)c2n1 |r|
Show InChI InChI=1S/C23H24N6O5/c1-12(23(31)29-10-13(7-24)11-29)27-22(30)15-8-25-21-19(15)28-16(9-26-21)14-5-17(32-2)20(34-4)18(6-14)33-3/h5-6,8-9,12-13H,10-11H2,1-4H3,(H,25,26)(H,27,30)/t12-/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVKD as substrate incubated for 10 mins prior to substrate addition meas...

Bioorg Med Chem Lett 23: 2793-800 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.012
BindingDB Entry DOI: 10.7270/Q2QR4ZG3
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))		BDBM50394916
PNG
(CHEMBL2165506)
Show SMILES CC(C)(N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cc(F)cc3[nH]ccc23)CC1)C(N)=O
Show InChI InChI=1S/C27H32FN7O2S/c1-27(2,26(29)36)35-7-5-33(6-8-35)16-18-15-22-23(38-18)25(34-9-11-37-12-10-34)32-24(31-22)20-13-17(28)14-21-19(20)3-4-30-21/h3-4,13-15,30H,5-12,16H2,1-2H3,(H2,29,36)
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n/an/a 0.480n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay

J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM50433249
PNG
(CHEMBL2376147)
Show SMILES C[C@@H](NC(=O)c1c[nH]c2ncc(nc12)-c1nn(C)c2cc(F)ccc12)C(=O)N1CC(C1)C#N |r|
Show InChI InChI=1S/C22H19FN8O2/c1-11(22(33)31-9-12(6-24)10-31)27-21(32)15-7-25-20-19(15)28-16(8-26-20)18-14-4-3-13(23)5-17(14)30(2)29-18/h3-5,7-8,11-12H,9-10H2,1-2H3,(H,25,26)(H,27,32)/t11-/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVKD as substrate incubated for 10 mins prior to substrate addition meas...

Bioorg Med Chem Lett 23: 2793-800 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.012
BindingDB Entry DOI: 10.7270/Q2QR4ZG3
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))		BDBM50394910
PNG
(CHEMBL2165512)
Show SMILES CC(C)(N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cncc3[nH]ccc23)CC1)C(N)=O
Show InChI InChI=1S/C26H32N8O2S/c1-26(2,25(27)35)34-7-5-32(6-8-34)16-17-13-20-22(37-17)24(33-9-11-36-12-10-33)31-23(30-20)19-14-28-15-21-18(19)3-4-29-21/h3-4,13-15,29H,5-12,16H2,1-2H3,(H2,27,35)
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n/an/a 0.670n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay

J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
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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n/an/a 0.800n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK1 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVKD as substrate incubated for 10 mins prior to substrate addition meas...

Bioorg Med Chem Lett 23: 2793-800 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.012
BindingDB Entry DOI: 10.7270/Q2QR4ZG3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM50433254
PNG
(CHEMBL2376040)
Show SMILES COc1cc(cc(OC)c1OC)-c1cnc2[nH]cc(C(=O)N[C@H](C)C(=O)N3CC(C3)C#N)c2n1 |r|
Show InChI InChI=1S/C23H24N6O5/c1-12(23(31)29-10-13(7-24)11-29)27-22(30)15-8-25-21-19(15)28-16(9-26-21)14-5-17(32-2)20(34-4)18(6-14)33-3/h5-6,8-9,12-13H,10-11H2,1-4H3,(H,25,26)(H,27,30)/t12-/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVKD as substrate incubated for 10 mins prior to substrate addition meas...

Bioorg Med Chem Lett 23: 2793-800 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.012
BindingDB Entry DOI: 10.7270/Q2QR4ZG3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM50433243
PNG
(CHEMBL2376154)
Show SMILES Cn1nc(-c2cnc3[nH]cc(C(=O)N[C@H](C4CC4)C(=O)N4CC(C4)C#N)c3n2)c2ccc(Cl)cc12 |r|
Show InChI InChI=1S/C24H21ClN8O2/c1-32-18-6-14(25)4-5-15(18)20(31-32)17-9-28-22-21(29-17)16(8-27-22)23(34)30-19(13-2-3-13)24(35)33-10-12(7-26)11-33/h4-6,8-9,12-13,19H,2-3,10-11H2,1H3,(H,27,28)(H,30,34)/t19-/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK1 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVKD as substrate incubated for 10 mins prior to substrate addition meas...

Bioorg Med Chem Lett 23: 2793-800 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.012
BindingDB Entry DOI: 10.7270/Q2QR4ZG3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM50426601
PNG
(CHEMBL2325895)
Show SMILES CC(C)(C)[C@@H](NC(=O)c1c[nH]c2ncc(nc12)C1CC1)C(=O)N1CC(C1)C#N |r|
Show InChI InChI=1S/C20H24N6O2/c1-20(2,3)16(19(28)26-9-11(6-21)10-26)25-18(27)13-7-22-17-15(13)24-14(8-23-17)12-4-5-12/h7-8,11-12,16H,4-5,9-10H2,1-3H3,(H,22,23)(H,25,27)/t16-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVKD as substrate incubated for 10 mins prior to substrate addition meas...

Bioorg Med Chem Lett 23: 2793-800 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.012
BindingDB Entry DOI: 10.7270/Q2QR4ZG3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM50433253
PNG
(CHEMBL2376143)
Show SMILES C[C@@H](NC(=O)c1c[nH]c2ncc(nc12)-c1cn(C)c2cc(Cl)ccc12)C(=O)N1CC(C1)C#N |r|
Show InChI InChI=1S/C23H20ClN7O2/c1-12(23(33)31-9-13(6-25)10-31)28-22(32)16-7-26-21-20(16)29-18(8-27-21)17-11-30(2)19-5-14(24)3-4-15(17)19/h3-5,7-8,11-13H,9-10H2,1-2H3,(H,26,27)(H,28,32)/t12-/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVKD as substrate incubated for 10 mins prior to substrate addition meas...

Bioorg Med Chem Lett 23: 2793-800 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.012
BindingDB Entry DOI: 10.7270/Q2QR4ZG3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM50433242
PNG
(CHEMBL2376155)
Show SMILES Cn1nc(-c2cnc3[nH]cc(C(=O)N[C@@H](C(=O)N4CC(C4)C#N)C(C)(C)C)c3n2)c2ccc(Cl)cc12 |r|
Show InChI InChI=1S/C25H25ClN8O2/c1-25(2,3)21(24(36)34-11-13(8-27)12-34)31-23(35)16-9-28-22-20(16)30-17(10-29-22)19-15-6-5-14(26)7-18(15)33(4)32-19/h5-7,9-10,13,21H,11-12H2,1-4H3,(H,28,29)(H,31,35)/t21-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVKD as substrate incubated for 10 mins prior to substrate addition meas...

Bioorg Med Chem Lett 23: 2793-800 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.012
BindingDB Entry DOI: 10.7270/Q2QR4ZG3
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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n/an/a 1n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...

Bioorg Med Chem Lett 24: 4969-75 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.031
BindingDB Entry DOI: 10.7270/Q25X2BPB
More data for this
Ligand-Target Pair
Corticotropin-releasing factor receptor 1


(Rattus norvegicus (rat))		BDBM29466
PNG
(Pyrazolo[1,5-a]-1,3,5-triazine, 12-35)
Show SMILES CCC(CC)Nc1nc(C)nc2c(c(C)nn12)-c1cc(F)c(OC)cc1Cl |(2.48,7.45,;.99,7.08,;-.08,8.19,;.35,9.67,;1.85,10.04,;-1.57,7.83,;-2.07,6.37,;-3.58,6.06,;-4.07,4.61,;-5.58,4.3,;-3.05,3.45,;-1.54,3.75,;-.31,2.83,;.95,3.72,;2.41,3.23,;.49,5.19,;-1.05,5.21,;-.33,1.29,;-1.66,.52,;-1.66,-1.02,;-2.99,-1.79,;-.33,-1.79,;-.33,-3.33,;1.01,-4.1,;1.01,-1.02,;1.01,.52,;2.34,1.29,)|
Show InChI InChI=1S/C19H23ClFN5O/c1-6-12(7-2)24-19-23-11(4)22-18-17(10(3)25-26(18)19)13-8-15(21)16(27-5)9-14(13)20/h8-9,12H,6-7H2,1-5H3,(H,22,23,24)
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n/an/a 1n/an/an/an/an/a25



Bristol-Myers Squibb Company



Assay Description
Naive rats were sacrificed by decapitation, and the brain and pituitary were collected. Slide-mounted brain sections were preincubated in an assay so...

J Med Chem 52: 3073-83 (2009)


Article DOI: 10.1021/jm9000242
BindingDB Entry DOI: 10.7270/Q23R0R6X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM50433253
PNG
(CHEMBL2376143)
Show SMILES C[C@@H](NC(=O)c1c[nH]c2ncc(nc12)-c1cn(C)c2cc(Cl)ccc12)C(=O)N1CC(C1)C#N |r|
Show InChI InChI=1S/C23H20ClN7O2/c1-12(23(33)31-9-13(6-25)10-31)28-22(32)16-7-26-21-20(16)29-18(8-27-21)17-11-30(2)19-5-14(24)3-4-15(17)19/h3-5,7-8,11-13H,9-10H2,1-2H3,(H,26,27)(H,28,32)/t12-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK1 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVKD as substrate incubated for 10 mins prior to substrate addition meas...

Bioorg Med Chem Lett 23: 2793-800 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.012
BindingDB Entry DOI: 10.7270/Q2QR4ZG3
More data for this
Ligand-Target Pair
Corticotropin-releasing factor receptor 1


(Rattus norvegicus (rat))		BDBM29452
PNG
(Pyrazolo[1,5-a]-1,3,5-triazine, 12-21)
Show SMILES COc1cc(C)c(-c2c(C)nn3c(nc(C)nc23)N(CC=C)CC=C)c(OC)c1 |(1.01,-4.1,;-.33,-3.33,;-.33,-1.79,;1.01,-1.02,;1.01,.52,;2.34,1.29,;-.33,1.29,;-.31,2.83,;.95,3.72,;2.41,3.23,;.49,5.19,;-1.05,5.21,;-2.07,6.37,;-3.58,6.06,;-4.07,4.61,;-5.58,4.3,;-3.05,3.45,;-1.54,3.75,;-1.57,7.83,;-.06,8.13,;.43,9.59,;1.94,9.89,;-2.59,8.98,;-4.1,8.68,;-5.12,9.84,;-1.66,.52,;-2.99,1.29,;-4.33,.52,;-1.66,-1.02,)|
Show InChI InChI=1S/C22H27N5O2/c1-8-10-26(11-9-2)22-24-16(5)23-21-20(15(4)25-27(21)22)19-14(3)12-17(28-6)13-18(19)29-7/h8-9,12-13H,1-2,10-11H2,3-7H3
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n/an/a 1n/an/an/an/a7.223



Bristol-Myers Squibb Company



Assay Description
Naive rats were sacrificed by decapitation, and the brain and pituitary were collected. Slide-mounted brain sections were preincubated in an assay so...

J Med Chem 52: 3073-83 (2009)


Article DOI: 10.1021/jm9000242
BindingDB Entry DOI: 10.7270/Q23R0R6X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...

Bioorg Med Chem Lett 24: 4969-75 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.031
BindingDB Entry DOI: 10.7270/Q25X2BPB
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM50433239
PNG
(CHEMBL2376158)
Show SMILES C[C@@H](NC(=O)c1c[nH]c2ncc(nc12)-c1ncn2cc(F)cc(F)c12)C(=O)N1CC(C1)C#N |r|
Show InChI InChI=1S/C21H16F2N8O2/c1-10(21(33)30-6-11(3-24)7-30)28-20(32)13-4-25-19-16(13)29-15(5-26-19)17-18-14(23)2-12(22)8-31(18)9-27-17/h2,4-5,8-11H,6-7H2,1H3,(H,25,26)(H,28,32)/t10-/m1/s1
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Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVKD as substrate incubated for 10 mins prior to substrate addition meas...

Bioorg Med Chem Lett 23: 2793-800 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.012
BindingDB Entry DOI: 10.7270/Q2QR4ZG3
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))		BDBM50394913
PNG
(CHEMBL2165509)
Show SMILES Cc1cc2c(cccc2[nH]1)-c1nc(N2CCOCC2)c2sc(CN3CCN(CC3)C(C)(C)C(N)=O)cc2n1
Show InChI InChI=1S/C28H35N7O2S/c1-18-15-21-20(5-4-6-22(21)30-18)25-31-23-16-19(38-24(23)26(32-25)34-11-13-37-14-12-34)17-33-7-9-35(10-8-33)28(2,3)27(29)36/h4-6,15-16,30H,7-14,17H2,1-3H3,(H2,29,36)
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n/an/a 1.10n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay

J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM50433252
PNG
(CHEMBL2376144)
Show SMILES C[C@@H](NC(=O)c1c[nH]c2ncc(nc12)-c1nn(C)c2cc(Cl)ccc12)C(=O)N1CC(C1)C#N |r|
Show InChI InChI=1S/C22H19ClN8O2/c1-11(22(33)31-9-12(6-24)10-31)27-21(32)15-7-25-20-19(15)28-16(8-26-20)18-14-4-3-13(23)5-17(14)30(2)29-18/h3-5,7-8,11-12H,9-10H2,1-2H3,(H,25,26)(H,27,32)/t11-/m1/s1
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Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVKD as substrate incubated for 10 mins prior to substrate addition meas...

Bioorg Med Chem Lett 23: 2793-800 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.012
BindingDB Entry DOI: 10.7270/Q2QR4ZG3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM50433243
PNG
(CHEMBL2376154)
Show SMILES Cn1nc(-c2cnc3[nH]cc(C(=O)N[C@H](C4CC4)C(=O)N4CC(C4)C#N)c3n2)c2ccc(Cl)cc12 |r|
Show InChI InChI=1S/C24H21ClN8O2/c1-32-18-6-14(25)4-5-15(18)20(31-32)17-9-28-22-21(29-17)16(8-27-22)23(34)30-19(13-2-3-13)24(35)33-10-12(7-26)11-33/h4-6,8-9,12-13,19H,2-3,10-11H2,1H3,(H,27,28)(H,30,34)/t19-/m1/s1
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n/an/a 1.10n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVKD as substrate incubated for 10 mins prior to substrate addition meas...

Bioorg Med Chem Lett 23: 2793-800 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.012
BindingDB Entry DOI: 10.7270/Q2QR4ZG3
More data for this
Ligand-Target Pair
Corticotropin-releasing factor receptor 1


(Rattus norvegicus (rat))		BDBM29468
PNG
(Pyrazolo[1,5-a]-1,3,5-triazine, 12-37)
Show SMILES COCCN(CCOC)c1nc(C)nc2c(c(C)nn12)-c1cc(F)c(OC)cc1Cl |(-2.73,13.03,;-3.19,11.56,;-2.15,10.43,;-2.61,8.96,;-1.57,7.83,;-.08,8.19,;.35,9.67,;1.85,10.04,;2.28,11.52,;-2.07,6.37,;-3.58,6.06,;-4.07,4.61,;-5.58,4.3,;-3.05,3.45,;-1.54,3.75,;-.31,2.83,;.95,3.72,;2.41,3.23,;.49,5.19,;-1.05,5.21,;-.33,1.29,;-1.66,.52,;-1.66,-1.02,;-2.99,-1.79,;-.33,-1.79,;-.33,-3.33,;1.01,-4.1,;1.01,-1.02,;1.01,.52,;2.34,1.29,)|
Show InChI InChI=1S/C20H25ClFN5O3/c1-12-18(14-10-16(22)17(30-5)11-15(14)21)19-23-13(2)24-20(27(19)25-12)26(6-8-28-3)7-9-29-4/h10-11H,6-9H2,1-5H3
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n/an/a 1.18n/an/an/an/an/a25



Bristol-Myers Squibb Company



Assay Description
Naive rats were sacrificed by decapitation, and the brain and pituitary were collected. Slide-mounted brain sections were preincubated in an assay so...

J Med Chem 52: 3073-83 (2009)


Article DOI: 10.1021/jm9000242
BindingDB Entry DOI: 10.7270/Q23R0R6X
More data for this
Ligand-Target Pair
Corticotropin-releasing factor receptor 1


(Rattus norvegicus (rat))		BDBM29450
PNG
(Pyrazolo[1,5-a]-1,3,5-triazine, 12-19)
Show SMILES CCN(CC)c1nc(C)nc2c(c(C)nn12)-c1c(C)cc(OC)cc1OC |(.43,9.59,;-.06,8.13,;-1.57,7.83,;-2.59,8.98,;-4.1,8.68,;-2.07,6.37,;-3.58,6.06,;-4.07,4.61,;-5.58,4.3,;-3.05,3.45,;-1.54,3.75,;-.31,2.83,;.95,3.72,;2.41,3.23,;.49,5.19,;-1.05,5.21,;-.33,1.29,;1.01,.52,;2.34,1.29,;1.01,-1.02,;-.33,-1.79,;-.33,-3.33,;1.01,-4.1,;-1.66,-1.02,;-1.66,.52,;-2.99,1.29,;-4.33,.52,)|
Show InChI InChI=1S/C20H27N5O2/c1-8-24(9-2)20-22-14(5)21-19-18(13(4)23-25(19)20)17-12(3)10-15(26-6)11-16(17)27-7/h10-11H,8-9H2,1-7H3
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n/an/a 1.20n/an/an/an/a7.223



Bristol-Myers Squibb Company



Assay Description
Naive rats were sacrificed by decapitation, and the brain and pituitary were collected. Slide-mounted brain sections were preincubated in an assay so...

J Med Chem 52: 3073-83 (2009)


Article DOI: 10.1021/jm9000242
BindingDB Entry DOI: 10.7270/Q23R0R6X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM50433242
PNG
(CHEMBL2376155)
Show SMILES Cn1nc(-c2cnc3[nH]cc(C(=O)N[C@@H](C(=O)N4CC(C4)C#N)C(C)(C)C)c3n2)c2ccc(Cl)cc12 |r|
Show InChI InChI=1S/C25H25ClN8O2/c1-25(2,3)21(24(36)34-11-13(8-27)12-34)31-23(35)16-9-28-22-20(16)30-17(10-29-22)19-15-6-5-14(26)7-18(15)33(4)32-19/h5-7,9-10,13,21H,11-12H2,1-4H3,(H,28,29)(H,31,35)/t21-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVKD as substrate incubated for 10 mins prior to substrate addition meas...

Bioorg Med Chem Lett 23: 2793-800 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.012
BindingDB Entry DOI: 10.7270/Q2QR4ZG3
More data for this
Ligand-Target Pair
Corticotropin-releasing factor receptor 1


(Rattus norvegicus (rat))		BDBM29453
PNG
(Pyrazolo[1,5-a]-1,3,5-triazine, 12-22)
Show SMILES CCCN(CC1CC1)c1nc(C)nc2c(c(C)nn12)-c1c(C)cc(OC)cc1OC |(-5.12,9.84,;-4.1,8.68,;-2.59,8.98,;-1.57,7.83,;-.06,8.13,;.43,9.59,;.04,11.08,;1.52,10.67,;-2.07,6.37,;-3.58,6.06,;-4.07,4.61,;-5.58,4.3,;-3.05,3.45,;-1.54,3.75,;-.31,2.83,;.95,3.72,;2.41,3.23,;.49,5.19,;-1.05,5.21,;-.33,1.29,;1.01,.52,;2.34,1.29,;1.01,-1.02,;-.33,-1.79,;-.33,-3.33,;1.01,-4.1,;-1.66,-1.02,;-1.66,.52,;-2.99,1.29,;-4.33,.52,)|
Show InChI InChI=1S/C23H31N5O2/c1-7-10-27(13-17-8-9-17)23-25-16(4)24-22-21(15(3)26-28(22)23)20-14(2)11-18(29-5)12-19(20)30-6/h11-12,17H,7-10,13H2,1-6H3
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n/an/a 1.48n/an/an/an/a7.223



Bristol-Myers Squibb Company



Assay Description
Naive rats were sacrificed by decapitation, and the brain and pituitary were collected. Slide-mounted brain sections were preincubated in an assay so...

J Med Chem 52: 3073-83 (2009)


Article DOI: 10.1021/jm9000242
BindingDB Entry DOI: 10.7270/Q23R0R6X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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n/an/a 1.60n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK1 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVKD as substrate incubated for 10 mins prior to substrate addition meas...

Bioorg Med Chem Lett 23: 2793-800 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.012
BindingDB Entry DOI: 10.7270/Q2QR4ZG3
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Corticotropin-releasing factor receptor 1


(Rattus norvegicus (rat))		BDBM29467
PNG
(Pyrazolo[1,5-a]-1,3,5-triazine, 12-36)
Show SMILES CCN(CC)c1nc(C)nc2c(c(C)nn12)-c1cc(F)c(OC)cc1Cl |(-2.15,10.43,;-2.61,8.96,;-1.57,7.83,;-.08,8.19,;.35,9.67,;-2.07,6.37,;-3.58,6.06,;-4.07,4.61,;-5.58,4.3,;-3.05,3.45,;-1.54,3.75,;-.31,2.83,;.95,3.72,;2.41,3.23,;.49,5.19,;-1.05,5.21,;-.33,1.29,;-1.66,.52,;-1.66,-1.02,;-2.99,-1.79,;-.33,-1.79,;-.33,-3.33,;1.01,-4.1,;1.01,-1.02,;1.01,.52,;2.34,1.29,)|
Show InChI InChI=1S/C18H21ClFN5O/c1-6-24(7-2)18-22-11(4)21-17-16(10(3)23-25(17)18)12-8-14(20)15(26-5)9-13(12)19/h8-9H,6-7H2,1-5H3
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n/an/a 1.64n/an/an/an/an/a25



Bristol-Myers Squibb Company



Assay Description
Naive rats were sacrificed by decapitation, and the brain and pituitary were collected. Slide-mounted brain sections were preincubated in an assay so...

J Med Chem 52: 3073-83 (2009)


Article DOI: 10.1021/jm9000242
BindingDB Entry DOI: 10.7270/Q23R0R6X
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))		BDBM50394920
PNG
(CHEMBL2165672)
Show SMILES CS(=O)(=O)N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc3[nH]ccc23)CC1
Show InChI InChI=1S/C24H28N6O3S2/c1-35(31,32)30-9-7-28(8-10-30)16-17-15-21-22(34-17)24(29-11-13-33-14-12-29)27-23(26-21)19-3-2-4-20-18(19)5-6-25-20/h2-6,15,25H,7-14,16H2,1H3
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n/an/a 1.70n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay

J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Corticotropin-releasing factor receptor 1


(Rattus norvegicus (rat))		BDBM29456
PNG
(Pyrazolo[1,5-a]-1,3,5-triazine, 12-25)
Show SMILES CCCCN(CC)c1nc(C)nc2c(c(C)nn12)-c1c(C)cc(OC)cc1OC |(2.43,11.35,;1.94,9.89,;.43,9.59,;-.06,8.13,;-1.57,7.83,;-2.59,8.98,;-4.1,8.68,;-2.07,6.37,;-3.58,6.06,;-4.07,4.61,;-5.58,4.3,;-3.05,3.45,;-1.54,3.75,;-.31,2.83,;.95,3.72,;2.41,3.23,;.49,5.19,;-1.05,5.21,;-.33,1.29,;1.01,.52,;2.34,1.29,;1.01,-1.02,;-.33,-1.79,;-.33,-3.33,;1.01,-4.1,;-1.66,-1.02,;-1.66,.52,;-2.99,1.29,;-4.33,.52,)|
Show InChI InChI=1S/C22H31N5O2/c1-8-10-11-26(9-2)22-24-16(5)23-21-20(15(4)25-27(21)22)19-14(3)12-17(28-6)13-18(19)29-7/h12-13H,8-11H2,1-7H3
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n/an/a 1.72n/an/an/an/a7.223



Bristol-Myers Squibb Company



Assay Description
Naive rats were sacrificed by decapitation, and the brain and pituitary were collected. Slide-mounted brain sections were preincubated in an assay so...

J Med Chem 52: 3073-83 (2009)


Article DOI: 10.1021/jm9000242
BindingDB Entry DOI: 10.7270/Q23R0R6X
More data for this
Ligand-Target Pair
Corticotropin-releasing factor receptor 1


(Rattus norvegicus (rat))		BDBM29457
PNG
(Pyrazolo[1,5-a]-1,3,5-triazine, 12-26)
Show SMILES CCN(CCOC)c1nc(C)nc2c(c(C)nn12)-c1c(C)cc(OC)cc1OC |(-4.1,8.68,;-2.59,8.98,;-1.57,7.83,;-.06,8.13,;.43,9.59,;1.94,9.89,;2.43,11.35,;-2.07,6.37,;-3.58,6.06,;-4.07,4.61,;-5.58,4.3,;-3.05,3.45,;-1.54,3.75,;-.31,2.83,;.95,3.72,;2.41,3.23,;.49,5.19,;-1.05,5.21,;-.33,1.29,;1.01,.52,;2.34,1.29,;1.01,-1.02,;-.33,-1.79,;-.33,-3.33,;1.01,-4.1,;-1.66,-1.02,;-1.66,.52,;-2.99,1.29,;-4.33,.52,)|
Show InChI InChI=1S/C21H29N5O3/c1-8-25(9-10-27-5)21-23-15(4)22-20-19(14(3)24-26(20)21)18-13(2)11-16(28-6)12-17(18)29-7/h11-12H,8-10H2,1-7H3
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n/an/a 1.78n/an/an/an/a7.223



Bristol-Myers Squibb Company



Assay Description
Naive rats were sacrificed by decapitation, and the brain and pituitary were collected. Slide-mounted brain sections were preincubated in an assay so...

J Med Chem 52: 3073-83 (2009)


Article DOI: 10.1021/jm9000242
BindingDB Entry DOI: 10.7270/Q23R0R6X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM50433247
PNG
(CHEMBL2376149)
Show SMILES COc1ccc2c(nn(C)c2c1)-c1cnc2[nH]cc(C(=O)N[C@H](C)C(=O)N3CC(C3)C#N)c2n1 |r|
Show InChI InChI=1S/C23H22N8O3/c1-12(23(33)31-10-13(7-24)11-31)27-22(32)16-8-25-21-20(16)28-17(9-26-21)19-15-5-4-14(34-3)6-18(15)30(2)29-19/h4-6,8-9,12-13H,10-11H2,1-3H3,(H,25,26)(H,27,32)/t12-/m1/s1
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n/an/a 1.80n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVKD as substrate incubated for 10 mins prior to substrate addition meas...

Bioorg Med Chem Lett 23: 2793-800 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.012
BindingDB Entry DOI: 10.7270/Q2QR4ZG3
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))		BDBM50394908
PNG
(CHEMBL2165666)
Show SMILES CN(C)C1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2c(F)ccc3[nH]ccc23)CC1
Show InChI InChI=1S/C26H31FN6OS/c1-31(2)17-6-9-32(10-7-17)16-18-15-22-24(35-18)26(33-11-13-34-14-12-33)30-25(29-22)23-19-5-8-28-21(19)4-3-20(23)27/h3-5,8,15,17,28H,6-7,9-14,16H2,1-2H3
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n/an/a 1.80n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay

J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Corticotropin-releasing factor receptor 1


(Rattus norvegicus (rat))		BDBM29458
PNG
(Pyrazolo[1,5-a]-1,3,5-triazine, 12-27)
Show SMILES COCCN(CC1CC1)c1nc(C)nc2c(c(C)nn12)-c1c(C)cc(OC)cc1OC |(2.43,11.35,;1.94,9.89,;.43,9.59,;-.06,8.13,;-1.57,7.83,;-2.59,8.98,;-4.1,8.68,;-5.55,9.2,;-5.28,7.69,;-2.07,6.37,;-3.58,6.06,;-4.07,4.61,;-5.58,4.3,;-3.05,3.45,;-1.54,3.75,;-.31,2.83,;.95,3.72,;2.41,3.23,;.49,5.19,;-1.05,5.21,;-.33,1.29,;1.01,.52,;2.34,1.29,;1.01,-1.02,;-.33,-1.79,;-.33,-3.33,;1.01,-4.1,;-1.66,-1.02,;-1.66,.52,;-2.99,1.29,;-4.33,.52,)|
Show InChI InChI=1S/C23H31N5O3/c1-14-11-18(30-5)12-19(31-6)20(14)21-15(2)26-28-22(21)24-16(3)25-23(28)27(9-10-29-4)13-17-7-8-17/h11-12,17H,7-10,13H2,1-6H3
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n/an/a 1.80n/an/an/an/a7.223



Bristol-Myers Squibb Company



Assay Description
Naive rats were sacrificed by decapitation, and the brain and pituitary were collected. Slide-mounted brain sections were preincubated in an assay so...

J Med Chem 52: 3073-83 (2009)


Article DOI: 10.1021/jm9000242
BindingDB Entry DOI: 10.7270/Q23R0R6X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM50433244
PNG
(CHEMBL2376152)
Show SMILES C[C@@H](NC(=O)c1c[nH]c2ncc(nc12)-c1nn(C)c2cc(Cl)cc(F)c12)C(=O)N1CC(C1)C#N |r|
Show InChI InChI=1S/C22H18ClFN8O2/c1-10(22(34)32-8-11(5-25)9-32)28-21(33)13-6-26-20-18(13)29-15(7-27-20)19-17-14(24)3-12(23)4-16(17)31(2)30-19/h3-4,6-7,10-11H,8-9H2,1-2H3,(H,26,27)(H,28,33)/t10-/m1/s1
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n/an/a 1.80n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVKD as substrate incubated for 10 mins prior to substrate addition meas...

Bioorg Med Chem Lett 23: 2793-800 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.012
BindingDB Entry DOI: 10.7270/Q2QR4ZG3
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))		BDBM50394921
PNG
(CHEMBL2165671)
Show SMILES CC(C)(N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc3[nH]ccc23)CC1)C(N)=O
Show InChI InChI=1S/C27H33N7O2S/c1-27(2,26(28)35)34-10-8-32(9-11-34)17-18-16-22-23(37-18)25(33-12-14-36-15-13-33)31-24(30-22)20-4-3-5-21-19(20)6-7-29-21/h3-7,16,29H,8-15,17H2,1-2H3,(H2,28,35)
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n/an/a 1.80n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polarization assay

J Med Chem 55: 5887-900 (2012)


Article DOI: 10.1021/jm3003747
BindingDB Entry DOI: 10.7270/Q2V125XN
More data for this
Ligand-Target Pair
Corticotropin-releasing factor receptor 1


(Rattus norvegicus (rat))		BDBM29440
PNG
(Pyrazolo[1,5-a]-1,3,5-triazine, 12-9)
Show SMILES COc1ccc(-c2c(C)nn3c(nc(C)nc23)N(CCC#N)C2CC2)c(C)c1 |(1.01,-4.1,;-.33,-3.33,;-.33,-1.79,;-1.66,-1.02,;-1.66,.52,;-.33,1.29,;-.31,2.83,;.95,3.72,;2.41,3.23,;.49,5.19,;-1.05,5.21,;-2.07,6.37,;-3.58,6.06,;-4.07,4.61,;-5.58,4.3,;-3.05,3.45,;-1.54,3.75,;-1.57,7.83,;-.06,8.13,;.43,9.59,;1.94,9.89,;3.43,10.29,;-2.59,8.98,;-3.36,10.32,;-4.13,8.98,;1.01,.52,;2.34,1.29,;1.01,-1.02,)|
Show InChI InChI=1S/C21H24N6O/c1-13-12-17(28-4)8-9-18(13)19-14(2)25-27-20(19)23-15(3)24-21(27)26(11-5-10-22)16-6-7-16/h8-9,12,16H,5-7,11H2,1-4H3
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n/an/a 1.88n/an/an/an/a7.223



Bristol-Myers Squibb Company



Assay Description
Naive rats were sacrificed by decapitation, and the brain and pituitary were collected. Slide-mounted brain sections were preincubated in an assay so...

J Med Chem 52: 3073-83 (2009)


Article DOI: 10.1021/jm9000242
BindingDB Entry DOI: 10.7270/Q23R0R6X
More data for this
Ligand-Target Pair
Corticotropin-releasing factor receptor 1


(Rattus norvegicus (rat))		BDBM29465
PNG
(Pyrazolo[1,5-a]-1,3,5-triazine, 12-34)
Show SMILES CCC(CC)Nc1nc(C)nc2c(c(C)nn12)-c1cc(F)c(OC)cc1C |(2.48,7.45,;.99,7.08,;-.08,8.19,;.35,9.67,;1.85,10.04,;-1.57,7.83,;-2.07,6.37,;-3.58,6.06,;-4.07,4.61,;-5.58,4.3,;-3.05,3.45,;-1.54,3.75,;-.31,2.83,;.95,3.72,;2.41,3.23,;.49,5.19,;-1.05,5.21,;-.33,1.29,;-1.66,.52,;-1.66,-1.02,;-2.99,-1.79,;-.33,-1.79,;-.33,-3.33,;1.01,-4.1,;1.01,-1.02,;1.01,.52,;2.34,1.29,)|
Show InChI InChI=1S/C20H26FN5O/c1-7-14(8-2)24-20-23-13(5)22-19-18(12(4)25-26(19)20)15-10-16(21)17(27-6)9-11(15)3/h9-10,14H,7-8H2,1-6H3,(H,22,23,24)
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n/an/a 1.90n/an/an/an/an/a25



Bristol-Myers Squibb Company



Assay Description
Naive rats were sacrificed by decapitation, and the brain and pituitary were collected. Slide-mounted brain sections were preincubated in an assay so...

J Med Chem 52: 3073-83 (2009)


Article DOI: 10.1021/jm9000242
BindingDB Entry DOI: 10.7270/Q23R0R6X
More data for this
Ligand-Target Pair
Corticotropin-releasing factor receptor 1


(Rattus norvegicus (rat))		BDBM29438
PNG
(Pyrazolo[1,5-a]-1,3,5-triazine, 12-7)
Show SMILES CCCN(CC1CC1)c1nc(C)nc2c(c(C)nn12)-c1ccc(OC)cc1C |(-3.11,11.6,;-2.1,10.44,;-2.59,8.98,;-1.57,7.83,;-.06,8.13,;.43,9.59,;.28,11.12,;1.68,10.48,;-2.07,6.37,;-3.58,6.06,;-4.07,4.61,;-5.58,4.3,;-3.05,3.45,;-1.54,3.75,;-.31,2.83,;.95,3.72,;2.41,3.23,;.49,5.19,;-1.05,5.21,;-.33,1.29,;-1.66,.52,;-1.66,-1.02,;-.33,-1.79,;-.33,-3.33,;1.01,-4.1,;1.01,-1.02,;1.01,.52,;2.34,1.29,)|
Show InChI InChI=1S/C22H29N5O/c1-6-11-26(13-17-7-8-17)22-24-16(4)23-21-20(15(3)25-27(21)22)19-10-9-18(28-5)12-14(19)2/h9-10,12,17H,6-8,11,13H2,1-5H3
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n/an/a 1.96n/an/an/an/a7.223



Bristol-Myers Squibb Company



Assay Description
Naive rats were sacrificed by decapitation, and the brain and pituitary were collected. Slide-mounted brain sections were preincubated in an assay so...

J Med Chem 52: 3073-83 (2009)


Article DOI: 10.1021/jm9000242
BindingDB Entry DOI: 10.7270/Q23R0R6X
More data for this
Ligand-Target Pair
Corticotropin-releasing factor receptor 1


(Rattus norvegicus (rat))		BDBM29464
PNG
(Pyrazolo[1,5-a]-1,3,5-triazine, 12-33)
Show SMILES COCCN(CCOC)c1nc(C)nc2c(c(C)nn12)-c1cc(C)c(OC)cc1C |(2.28,11.52,;1.85,10.04,;.35,9.67,;-.08,8.19,;-1.57,7.83,;-2.64,8.94,;-2.24,10.43,;-3.33,11.51,;-2.93,13,;-2.07,6.37,;-3.58,6.06,;-4.07,4.61,;-5.58,4.3,;-3.05,3.45,;-1.54,3.75,;-.31,2.83,;.95,3.72,;2.41,3.23,;.49,5.19,;-1.05,5.21,;-.33,1.29,;-1.66,.52,;-1.66,-1.02,;-2.99,-1.79,;-.33,-1.79,;-.33,-3.33,;1.01,-4.1,;1.01,-1.02,;1.01,.52,;2.34,1.29,)|
Show InChI InChI=1S/C22H31N5O3/c1-14-13-19(30-7)15(2)12-18(14)20-16(3)25-27-21(20)23-17(4)24-22(27)26(8-10-28-5)9-11-29-6/h12-13H,8-11H2,1-7H3
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n/an/a 1.98n/an/an/an/an/a25



Bristol-Myers Squibb Company



Assay Description
Naive rats were sacrificed by decapitation, and the brain and pituitary were collected. Slide-mounted brain sections were preincubated in an assay so...

J Med Chem 52: 3073-83 (2009)


Article DOI: 10.1021/jm9000242
BindingDB Entry DOI: 10.7270/Q23R0R6X
More data for this
Ligand-Target Pair
eIF-2-alpha kinase GCN2


(Homo sapiens (Human))		BDBM50591075
PNG
(CHEMBL5200118)
Show SMILES CNC(=O)[C@]1(C)CC[C@H](C1)Nc1ncc2c(Br)nn(-c3ccc(-c4nnc(C)s4)c(CCS(C)(=O)=O)c3)c2n1 |r|
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n/an/a 2n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00736
BindingDB Entry DOI: 10.7270/Q27H1PJS
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...

Bioorg Med Chem Lett 24: 4969-75 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.031
BindingDB Entry DOI: 10.7270/Q25X2BPB
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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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n/an/a 2n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...

Bioorg Med Chem Lett 24: 4969-75 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.031
BindingDB Entry DOI: 10.7270/Q25X2BPB
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM50102648
PNG
(CHEMBL3335686)
Show SMILES CC(C)(C)CS(=O)(=O)N1CCC[C@@H](C1)NC(=O)Nc1cnc2[nH]ccc2n1 |r|
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n/an/a 2n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...

Bioorg Med Chem Lett 24: 4969-75 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.031
BindingDB Entry DOI: 10.7270/Q25X2BPB
More data for this
Ligand-Target Pair
Corticotropin-releasing factor receptor 1


(Rattus norvegicus (rat))		BDBM29448
PNG
(Pyrazolo[1,5-a]-1,3,5-triazine, 12-17)
Show SMILES CCCC(C)Nc1nc(C)nc2c(c(C)nn12)-c1c(C)cc(OC)cc1OC |(3.51,6.21,;2.45,7.33,;.95,6.97,;-.06,8.13,;.43,9.59,;-1.57,7.83,;-2.07,6.37,;-3.58,6.06,;-4.07,4.61,;-5.58,4.3,;-3.05,3.45,;-1.54,3.75,;-.31,2.83,;.95,3.72,;2.41,3.23,;.49,5.19,;-1.05,5.21,;-.33,1.29,;1.01,.52,;2.34,1.29,;1.01,-1.02,;-.33,-1.79,;-.33,-3.33,;1.01,-4.1,;-1.66,-1.02,;-1.66,.52,;-2.99,1.29,;-4.33,.52,)|
Show InChI InChI=1S/C21H29N5O2/c1-8-9-13(3)22-21-24-15(5)23-20-19(14(4)25-26(20)21)18-12(2)10-16(27-6)11-17(18)28-7/h10-11,13H,8-9H2,1-7H3,(H,22,23,24)
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n/an/a 2.14n/an/an/an/a7.223



Bristol-Myers Squibb Company



Assay Description
Naive rats were sacrificed by decapitation, and the brain and pituitary were collected. Slide-mounted brain sections were preincubated in an assay so...

J Med Chem 52: 3073-83 (2009)


Article DOI: 10.1021/jm9000242
BindingDB Entry DOI: 10.7270/Q23R0R6X
More data for this
Ligand-Target Pair
Corticotropin-releasing factor receptor 1


(Rattus norvegicus (rat))		BDBM29439
PNG
(Pyrazolo[1,5-a]-1,3,5-triazine, 12-8)
Show SMILES CCCN(CCC#N)c1nc(C)nc2c(c(C)nn12)-c1ccc(OC)cc1C |(-3.11,11.6,;-2.1,10.44,;-2.59,8.98,;-1.57,7.83,;-.06,8.13,;.43,9.59,;1.94,9.89,;3.43,10.29,;-2.07,6.37,;-3.58,6.06,;-4.07,4.61,;-5.58,4.3,;-3.05,3.45,;-1.54,3.75,;-.31,2.83,;.95,3.72,;2.41,3.23,;.49,5.19,;-1.05,5.21,;-.33,1.29,;-1.66,.52,;-1.66,-1.02,;-.33,-1.79,;-.33,-3.33,;1.01,-4.1,;1.01,-1.02,;1.01,.52,;2.34,1.29,)|
Show InChI InChI=1S/C21H26N6O/c1-6-11-26(12-7-10-22)21-24-16(4)23-20-19(15(3)25-27(20)21)18-9-8-17(28-5)13-14(18)2/h8-9,13H,6-7,11-12H2,1-5H3
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n/an/a 2.16n/an/an/an/a7.223



Bristol-Myers Squibb Company



Assay Description
Naive rats were sacrificed by decapitation, and the brain and pituitary were collected. Slide-mounted brain sections were preincubated in an assay so...

J Med Chem 52: 3073-83 (2009)


Article DOI: 10.1021/jm9000242
BindingDB Entry DOI: 10.7270/Q23R0R6X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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n/an/a 2.20n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVKD as substrate incubated for 10 mins prior to substrate addition meas...

Bioorg Med Chem Lett 23: 2793-800 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.012
BindingDB Entry DOI: 10.7270/Q2QR4ZG3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM50433248
PNG
(CHEMBL2376148)
Show SMILES C[C@@H](NC(=O)c1c[nH]c2ncc(nc12)-c1nn(C)c2cc(ccc12)C#N)C(=O)N1CC(C1)C#N |r|
Show InChI InChI=1S/C23H19N9O2/c1-12(23(34)32-10-14(7-25)11-32)28-22(33)16-8-26-21-20(16)29-17(9-27-21)19-15-4-3-13(6-24)5-18(15)31(2)30-19/h3-5,8-9,12,14H,10-11H2,1-2H3,(H,26,27)(H,28,33)/t12-/m1/s1
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n/an/a 2.30n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin) using [33gammaP]ATP and Biotin-KAIETDKEYYTVKD as substrate incubated for 10 mins prior to substrate addition meas...

Bioorg Med Chem Lett 23: 2793-800 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.012
BindingDB Entry DOI: 10.7270/Q2QR4ZG3
More data for this
Ligand-Target Pair
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