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Compile Data Set for Download or QSAR

Found 1740 hits with Last Name = 'lau' and Initial = 'k'   
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 ITK/TSK


(Homo sapiens (Human))
BDBM50086681
PNG
(CHEMBL3426309)
Show SMILES [H][C@]12Cc3c(C[C@@]1(C)C2(F)F)[nH]nc3C(=O)Nc1cnn(c1)[C@H](c1ccccc1)[C@@]1([H])CCCCS1(=O)=O |r|
Show InChI InChI=1/C25H27F2N5O3S/c1-24-12-18-17(11-20(24)25(24,26)27)21(31-30-18)23(33)29-16-13-28-32(14-16)22(15-7-3-2-4-8-15)19-9-5-6-10-36(19,34)35/h2-4,7-8,13-14,19-20,22H,5-6,9-12H2,1H3,(H,29,33)(H,30,31)/t19-,20+,22-,24-/s2
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0.0900n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK-NH2 as substrate after 35 mins by Morrison plot analysis


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50015266
PNG
(CHEMBL3263053)
Show SMILES CN(C)CC[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3cc(ccc23)-c2cn[nH]c2)cn1 |r|
Show InChI InChI=1S/C25H26N8O/c1-32(2)11-10-23(17-6-4-3-5-7-17)33-16-20(15-28-33)29-25(34)24-21-9-8-18(12-22(21)30-31-24)19-13-26-27-14-19/h3-9,12-16,23H,10-11H2,1-2H3,(H,26,27)(H,29,34)(H,30,31)/t23-/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50086667
PNG
(CHEMBL3426302)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CCCS(=O)(=O)C1)c1ccccc1 |r|
Show InChI InChI=1/C25H31N5O3S/c1-25(2)11-10-20-21(13-25)28-29-22(20)24(31)27-19-14-26-30(15-19)23(17-7-4-3-5-8-17)18-9-6-12-34(32,33)16-18/h3-5,7-8,14-15,18,23H,6,9-13,16H2,1-2H3,(H,27,31)(H,28,29)/t18?,23-/s2
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0.200n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK-NH2 as substrate after 35 mins by Morrison plot analysis


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50086604
PNG
(CHEMBL3426308)
Show SMILES [H][C@@]12C[C@]1(C)Cc1[nH]nc(C(=O)Nc3cnn(c3)[C@@H](C3CCS(=O)(=O)CC3)c3ccccc3)c1C2 |r|
Show InChI InChI=1/C25H29N5O3S/c1-25-12-18(25)11-20-21(13-25)28-29-22(20)24(31)27-19-14-26-30(15-19)23(16-5-3-2-4-6-16)17-7-9-34(32,33)10-8-17/h2-6,14-15,17-18,23H,7-13H2,1H3,(H,27,31)(H,28,29)/t18-,23-,25-/s2
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0.200n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK-NH2 as substrate after 35 mins by Morrison plot analysis


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50086671
PNG
(CHEMBL3426305)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CC[S+]([O-])CC1)c1ccccc1 |r,wU:19.22,(6.24,-16.51,;7.44,-16.22,;7.85,-15.06,;8.94,-15.9,;10,-17.05,;9.51,-18.51,;8.01,-18.84,;6.96,-17.71,;7.86,-20.36,;9.28,-20.98,;10.28,-19.84,;11.81,-20,;12.53,-19,;12.44,-21.4,;13.97,-21.56,;14.72,-22.89,;16.23,-22.57,;16.38,-21.03,;14.97,-20.41,;17.71,-20.26,;17.71,-18.72,;19.04,-17.95,;19.04,-16.41,;17.7,-15.64,;17.7,-14.41,;16.37,-16.42,;16.38,-17.96,;19.05,-21.03,;20.38,-20.26,;21.72,-21.03,;21.72,-22.57,;20.38,-23.34,;19.05,-22.57,)|
Show InChI InChI=1/C25H31N5O2S/c1-25(2)11-8-20-21(14-25)28-29-22(20)24(31)27-19-15-26-30(16-19)23(17-6-4-3-5-7-17)18-9-12-33(32)13-10-18/h3-7,15-16,18,23H,8-14H2,1-2H3,(H,27,31)(H,28,29)/t18?,23-,33?/s2
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0.200n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK-NH2 as substrate after 35 mins by Morrison plot analysis


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022940
PNG
(CHEMBL3298373)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CCNCC1)c1ccccc1 |r|
Show InChI InChI=1S/C25H32N6O/c1-25(2)11-8-20-21(14-25)29-30-22(20)24(32)28-19-15-27-31(16-19)23(17-6-4-3-5-7-17)18-9-12-26-13-10-18/h3-7,15-16,18,23,26H,8-14H2,1-2H3,(H,28,32)(H,29,30)/t23-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50086676
PNG
(CHEMBL3426304)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CCS(=O)(=O)CC1)c1ccccc1 |r|
Show InChI InChI=1/C25H31N5O3S/c1-25(2)11-8-20-21(14-25)28-29-22(20)24(31)27-19-15-26-30(16-19)23(17-6-4-3-5-7-17)18-9-12-34(32,33)13-10-18/h3-7,15-16,18,23H,8-14H2,1-2H3,(H,27,31)(H,28,29)/t23-/s2
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0.300n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK-NH2 as substrate after 35 mins by Morrison plot analysis


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50086659
PNG
(CHEMBL3426303)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CCCCS1(=O)=O)c1ccccc1 |r|
Show InChI InChI=1/C25H31N5O3S/c1-25(2)12-11-19-20(14-25)28-29-22(19)24(31)27-18-15-26-30(16-18)23(17-8-4-3-5-9-17)21-10-6-7-13-34(21,32)33/h3-5,8-9,15-16,21,23H,6-7,10-14H2,1-2H3,(H,27,31)(H,28,29)/t21?,23-/s2
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0.300n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK-NH2 as substrate after 35 mins by Morrison plot analysis


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50181362
PNG
((R)-(+)-7,9-difluoro-5-[4-(2-piperidin-1-ylethoxy)...)
Show SMILES Oc1ccc2c3[C@H](Oc4c(F)cc(F)cc4-c3ccc2c1)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C30H27F2NO3/c31-21-17-26-25-10-6-20-16-22(34)7-11-24(20)28(25)29(36-30(26)27(32)18-21)19-4-8-23(9-5-19)35-15-14-33-12-2-1-3-13-33/h4-11,16-18,29,34H,1-3,12-15H2/t29-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]17beta-estradiol from ERalpha


J Med Chem 49: 843-6 (2006)


Article DOI: 10.1021/jm0509795
BindingDB Entry DOI: 10.7270/Q20R9Q60
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50086671
PNG
(CHEMBL3426305)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CC[S+]([O-])CC1)c1ccccc1 |r,wU:19.22,(6.24,-16.51,;7.44,-16.22,;7.85,-15.06,;8.94,-15.9,;10,-17.05,;9.51,-18.51,;8.01,-18.84,;6.96,-17.71,;7.86,-20.36,;9.28,-20.98,;10.28,-19.84,;11.81,-20,;12.53,-19,;12.44,-21.4,;13.97,-21.56,;14.72,-22.89,;16.23,-22.57,;16.38,-21.03,;14.97,-20.41,;17.71,-20.26,;17.71,-18.72,;19.04,-17.95,;19.04,-16.41,;17.7,-15.64,;17.7,-14.41,;16.37,-16.42,;16.38,-17.96,;19.05,-21.03,;20.38,-20.26,;21.72,-21.03,;21.72,-22.57,;20.38,-23.34,;19.05,-22.57,)|
Show InChI InChI=1/C25H31N5O2S/c1-25(2)11-8-20-21(14-25)28-29-22(20)24(31)27-19-15-26-30(16-19)23(17-6-4-3-5-7-17)18-9-12-33(32)13-10-18/h3-7,15-16,18,23H,8-14H2,1-2H3,(H,27,31)(H,28,29)/t18?,23-,33?/s2
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0.300n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK-NH2 as substrate after 35 mins by Morrison plot analysis


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50086605
PNG
(CHEMBL3426307)
Show SMILES CC12Cc3[nH]nc(C(=O)Nc4cnn(Cc5ccccc5)c4)c3CC1C2(F)F
Show InChI InChI=1/C20H19F2N5O/c1-19-8-15-14(7-16(19)20(19,21)22)17(26-25-15)18(28)24-13-9-23-27(11-13)10-12-5-3-2-4-6-12/h2-6,9,11,16H,7-8,10H2,1H3,(H,24,28)(H,25,26)
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0.300n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK-NH2 as substrate after 35 mins by Morrison plot analysis


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50086659
PNG
(CHEMBL3426303)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CCCCS1(=O)=O)c1ccccc1 |r|
Show InChI InChI=1/C25H31N5O3S/c1-25(2)12-11-19-20(14-25)28-29-22(19)24(31)27-18-15-26-30(16-18)23(17-8-4-3-5-9-17)21-10-6-7-13-34(21,32)33/h3-5,8-9,15-16,21,23H,6-7,10-14H2,1-2H3,(H,27,31)(H,28,29)/t21?,23-/s2
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0.300n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK-NH2 as substrate after 35 mins by Morrison plot analysis


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50343775
PNG
((S)-1-ethyl-3-(4-(7-(2-hydroxyethyl)-7-methyl-4-mo...)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2c(CO[C@@]2(C)CCO)c(n1)N1CCOCC1 |r|
Show InChI InChI=1S/C22H29N5O4/c1-3-23-21(29)24-16-6-4-15(5-7-16)19-25-18-17(14-31-22(18,2)8-11-28)20(26-19)27-9-12-30-13-10-27/h4-7,28H,3,8-14H2,1-2H3,(H2,23,24,29)/t22-/m0/s1
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0.340n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mTOR expressed in insect cells using 4E-BP1 substrate after 30 mins by fluorescence resonance energy transfer assay


J Med Chem 54: 3426-35 (2011)


Article DOI: 10.1021/jm200215y
BindingDB Entry DOI: 10.7270/Q29C6XRH
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50428131
PNG
(CHEMBL2331687)
Show SMILES C[C@H]1COCCN1c1nc(nc2CN(CCc12)c1ncccn1)-c1ccc(Nc2nccc(=O)[nH]2)cc1 |r|
Show InChI InChI=1S/C26H27N9O2/c1-17-16-37-14-13-35(17)24-20-8-12-34(26-28-9-2-10-29-26)15-21(20)31-23(33-24)18-3-5-19(6-4-18)30-25-27-11-7-22(36)32-25/h2-7,9-11,17H,8,12-16H2,1H3,(H2,27,30,32,36)/t17-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant mTOR (1360 to 2549)+GBL (unknown origin) using GFP-4E-BP1 as substrate after 30 mins by FRET assay


ACS Med Chem Lett 4: 103-7 (2013)


Article DOI: 10.1021/ml3003132
BindingDB Entry DOI: 10.7270/Q28C9XK3
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM19441
PNG
(2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethox...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
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0.400n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for estrogen receptor alpha


Bioorg Med Chem Lett 13: 1907-10 (2003)


BindingDB Entry DOI: 10.7270/Q2K35T16
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50443182
PNG
(CHEMBL3086538)
Show SMILES CCN(CC)Cc1cc(ccc1OC)[C@H]1C[C@@H]1C(=O)Nc1nc2ccc(cc2s1)-c1cn[nH]c1 |r|
Show InChI InChI=1S/C26H29N5O2S/c1-4-31(5-2)15-18-10-17(7-9-23(18)33-3)20-12-21(20)25(32)30-26-29-22-8-6-16(11-24(22)34-26)19-13-27-28-14-19/h6-11,13-14,20-21H,4-5,12,15H2,1-3H3,(H,27,28)(H,29,30,32)/t20-,21+/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Evotec (UK) Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 23: 6331-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.069
BindingDB Entry DOI: 10.7270/Q2GX4D16
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50086680
PNG
(CHEMBL3426306)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](CS(C)(=O)=O)c1ccccc1 |r|
Show InChI InChI=1/C22H27N5O3S/c1-22(2)10-9-17-18(11-22)25-26-20(17)21(28)24-16-12-23-27(13-16)19(14-31(3,29)30)15-7-5-4-6-8-15/h4-8,12-13,19H,9-11,14H2,1-3H3,(H,24,28)(H,25,26)/t19-/s2
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0.5n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK-NH2 as substrate after 35 mins by Morrison plot analysis


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50181362
PNG
((R)-(+)-7,9-difluoro-5-[4-(2-piperidin-1-ylethoxy)...)
Show SMILES Oc1ccc2c3[C@H](Oc4c(F)cc(F)cc4-c3ccc2c1)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C30H27F2NO3/c31-21-17-26-25-10-6-20-16-22(34)7-11-24(20)28(25)29(36-30(26)27(32)18-21)19-4-8-23(9-5-19)35-15-14-33-12-2-1-3-13-33/h4-11,16-18,29,34H,1-3,12-15H2/t29-/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]17beta-estradiol from ERbeta


J Med Chem 49: 843-6 (2006)


Article DOI: 10.1021/jm0509795
BindingDB Entry DOI: 10.7270/Q20R9Q60
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM20608
PNG
(4-Hydroxytamoxifen | 4-Hydroxytamoxifen (9) | 4-[(...)
Show SMILES CC\C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-
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0.5n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for estrogen receptor alpha


Bioorg Med Chem Lett 13: 1907-10 (2003)


BindingDB Entry DOI: 10.7270/Q2K35T16
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM20608
PNG
(4-Hydroxytamoxifen | 4-Hydroxytamoxifen (9) | 4-[(...)
Show SMILES CC\C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-
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0.5n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for estrogen receptor beta


Bioorg Med Chem Lett 13: 1907-10 (2003)


BindingDB Entry DOI: 10.7270/Q2K35T16
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50086669
PNG
(CHEMBL3426301)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CCS(=O)(=O)C1)c1ccccc1 |r|
Show InChI InChI=1/C24H29N5O3S/c1-24(2)10-8-19-20(12-24)27-28-21(19)23(30)26-18-13-25-29(14-18)22(16-6-4-3-5-7-16)17-9-11-33(31,32)15-17/h3-7,13-14,17,22H,8-12,15H2,1-2H3,(H,26,30)(H,27,28)/t17?,22-/s2
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0.5n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK-NH2 as substrate after 35 mins by Morrison plot analysis


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50128396
PNG
(2-(3-Hydroxy-phenyl)-1-[4-(2-piperidin-1-yl-ethoxy...)
Show SMILES Oc1cccc(c1)C1CCc2cc(O)ccc2N1Cc1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C29H34N2O3/c32-25-6-4-5-23(19-25)28-13-9-24-20-26(33)10-14-29(24)31(28)21-22-7-11-27(12-8-22)34-18-17-30-15-2-1-3-16-30/h4-8,10-12,14,19-20,28,32-33H,1-3,9,13,15-18,21H2
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0.600n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for estrogen receptor alpha


Bioorg Med Chem Lett 13: 1907-10 (2003)


BindingDB Entry DOI: 10.7270/Q2K35T16
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50443181
PNG
(CHEMBL3086535)
Show SMILES CN(C)Cc1ccc(cc1)C1CC1C(=O)Nc1nc2ccc(cc2s1)-c1cn[nH]c1
Show InChI InChI=1S/C23H23N5OS/c1-28(2)13-14-3-5-15(6-4-14)18-10-19(18)22(29)27-23-26-20-8-7-16(9-21(20)30-23)17-11-24-25-12-17/h3-9,11-12,18-19H,10,13H2,1-2H3,(H,24,25)(H,26,27,29)
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0.600n/an/an/an/an/an/an/an/a



Evotec (UK) Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 23: 6331-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.069
BindingDB Entry DOI: 10.7270/Q2GX4D16
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50128392
PNG
(2-(4-Hydroxy-phenyl)-1-[4-(2-piperidin-1-yl-ethoxy...)
Show SMILES Oc1ccc(cc1)C1CCc2cc(O)ccc2N1Cc1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C29H34N2O3/c32-25-9-6-23(7-10-25)28-14-8-24-20-26(33)11-15-29(24)31(28)21-22-4-12-27(13-5-22)34-19-18-30-16-2-1-3-17-30/h4-7,9-13,15,20,28,32-33H,1-3,8,14,16-19,21H2
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0.600n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for estrogen receptor alpha


Bioorg Med Chem Lett 13: 1907-10 (2003)


BindingDB Entry DOI: 10.7270/Q2K35T16
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50343776
PNG
(1-(4-((S)-4-((1R,5S)-8-oxa-3-azabicyclo[3.2.1]octa...)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2c(CO[C@@]2(C)CCO)c(n1)N1C[C@@H]2CC[C@H](C1)O2 |r|
Show InChI InChI=1S/C24H31N5O4/c1-3-25-23(31)26-16-6-4-15(5-7-16)21-27-20-19(14-32-24(20,2)10-11-30)22(28-21)29-12-17-8-9-18(13-29)33-17/h4-7,17-18,30H,3,8-14H2,1-2H3,(H2,25,26,31)/t17-,18+,24-/m0/s1
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0.660n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mTOR expressed in insect cells using 4E-BP1 substrate after 30 mins by fluorescence resonance energy transfer assay


J Med Chem 54: 3426-35 (2011)


Article DOI: 10.1021/jm200215y
BindingDB Entry DOI: 10.7270/Q29C6XRH
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50343774
PNG
(1-Ethyl-3-(4-((S)-7-(2-hydroxyethyl)-7-methyl-4-((...)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2c(CO[C@@]2(C)CCO)c(n1)N1CCOC[C@@H]1C |r|
Show InChI InChI=1S/C23H31N5O4/c1-4-24-22(30)25-17-7-5-16(6-8-17)20-26-19-18(14-32-23(19,3)9-11-29)21(27-20)28-10-12-31-13-15(28)2/h5-8,15,29H,4,9-14H2,1-3H3,(H2,24,25,30)/t15-,23-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mTOR expressed in insect cells using 4E-BP1 substrate after 30 mins by fluorescence resonance energy transfer assay


J Med Chem 54: 3426-35 (2011)


Article DOI: 10.1021/jm200215y
BindingDB Entry DOI: 10.7270/Q29C6XRH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022934
PNG
(CHEMBL3298375)
Show SMILES CN(C)CC[C@@H](c1cccc(C)c1)n1cc(NC(=O)c2n[nH]c3CC(C)(C)CCc23)cn1 |r|
Show InChI InChI=1S/C25H34N6O/c1-17-7-6-8-18(13-17)22(10-12-30(4)5)31-16-19(15-26-31)27-24(32)23-20-9-11-25(2,3)14-21(20)28-29-23/h6-8,13,15-16,22H,9-12,14H2,1-5H3,(H,27,32)(H,28,29)/t22-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022932
PNG
(CHEMBL3298371)
Show SMILES CN(C)CC[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3CC(C)(C)CCc23)cn1 |r|
Show InChI InChI=1S/C24H32N6O/c1-24(2)12-10-19-20(14-24)27-28-22(19)23(31)26-18-15-25-30(16-18)21(11-13-29(3)4)17-8-6-5-7-9-17/h5-9,15-16,21H,10-14H2,1-4H3,(H,26,31)(H,27,28)/t21-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50443180
PNG
(CHEMBL3086536)
Show SMILES CN(C)Cc1ccc(cc1)[C@H]1C[C@@H]1C(=O)Nc1nc2ccc(cc2s1)-c1cn[nH]c1 |r|
Show InChI InChI=1S/C23H23N5OS/c1-28(2)13-14-3-5-15(6-4-14)18-10-19(18)22(29)27-23-26-20-8-7-16(9-21(20)30-23)17-11-24-25-12-17/h3-9,11-12,18-19H,10,13H2,1-2H3,(H,24,25)(H,26,27,29)/t18-,19+/m1/s1
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0.700n/an/an/an/an/an/an/an/a



Evotec (UK) Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 23: 6331-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.069
BindingDB Entry DOI: 10.7270/Q2GX4D16
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022927
PNG
(CHEMBL3298370)
Show SMILES CN(C)C[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3CC(C)(C)CCc23)cn1 |r|
Show InChI InChI=1S/C23H30N6O/c1-23(2)11-10-18-19(12-23)26-27-21(18)22(30)25-17-13-24-29(14-17)20(15-28(3)4)16-8-6-5-7-9-16/h5-9,13-14,20H,10-12,15H2,1-4H3,(H,25,30)(H,26,27)/t20-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50343769
PNG
((S)-1-(4-(7,7-Dimethyl-4-(3-methylmorpholino)-5,7-...)
Show SMILES C[C@H]1COCCN1c1nc(nc2c1COC2(C)C)-c1ccc(NC(=O)Nc2cnn(C)c2)cc1 |r|
Show InChI InChI=1S/C24H29N7O3/c1-15-13-33-10-9-31(15)22-19-14-34-24(2,3)20(19)28-21(29-22)16-5-7-17(8-6-16)26-23(32)27-18-11-25-30(4)12-18/h5-8,11-12,15H,9-10,13-14H2,1-4H3,(H2,26,27,32)/t15-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mTOR expressed in insect cells using 4E-BP1 substrate after 30 mins by fluorescence resonance energy transfer assay


J Med Chem 54: 3426-35 (2011)


Article DOI: 10.1021/jm200215y
BindingDB Entry DOI: 10.7270/Q29C6XRH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50086669
PNG
(CHEMBL3426301)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](C1CCS(=O)(=O)C1)c1ccccc1 |r|
Show InChI InChI=1/C24H29N5O3S/c1-24(2)10-8-19-20(12-24)27-28-21(19)23(30)26-18-13-25-29(14-18)22(16-6-4-3-5-7-16)17-9-11-33(31,32)15-17/h3-7,13-14,17,22H,8-12,15H2,1-2H3,(H,26,30)(H,27,28)/t17?,22-/s2
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0.900n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK-NH2 as substrate after 35 mins by Morrison plot analysis


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50128402
PNG
(2-(4-Hydroxy-phenyl)-1-[4-(2-pyrrolidin-1-yl-ethox...)
Show SMILES Oc1ccc(cc1)C1CCc2cc(O)ccc2N1c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C27H30N2O3/c30-23-8-3-20(4-9-23)26-13-5-21-19-24(31)10-14-27(21)29(26)22-6-11-25(12-7-22)32-18-17-28-15-1-2-16-28/h3-4,6-12,14,19,26,30-31H,1-2,5,13,15-18H2
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0.900n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for estrogen receptor alpha


Bioorg Med Chem Lett 13: 1907-10 (2003)


BindingDB Entry DOI: 10.7270/Q2K35T16
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50129717
PNG
(7-(3,5-Diisopropyl-2-methoxy-phenyl)-3-methyl-octa...)
Show SMILES COc1c(cc(cc1\C(C)=C/C=C/C(/C)=C/C(O)=O)C(C)C)C(C)C
Show InChI InChI=1S/C22H30O3/c1-14(2)18-12-19(15(3)4)22(25-7)20(13-18)17(6)10-8-9-16(5)11-21(23)24/h8-15H,1-7H3,(H,23,24)/b9-8+,16-11+,17-10-
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1n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Binding affinity against Retinoic acid receptor RXR-alpha was determined in vitro by using [3H]-9-cis-RA as radioligand


J Med Chem 46: 2683-96 (2003)


Article DOI: 10.1021/jm020340q
BindingDB Entry DOI: 10.7270/Q27H1HZ3
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50439517
PNG
(CHEMBL2418349)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc(N2CCOC[C@@H]2CC)c2n(C)ncc2n1 |r|
Show InChI InChI=1S/C21H27N7O2/c1-4-16-13-30-11-10-28(16)20-18-17(12-23-27(18)3)25-19(26-20)14-6-8-15(9-7-14)24-21(29)22-5-2/h6-9,12,16H,4-5,10-11,13H2,1-3H3,(H2,22,24,29)/t16-/m0/s1
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1n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mTOR (1360-2549) expressed in insect cells assessed as phosphorylation of recombinant (GFP)-4-EBP1 after 30 mins by L...


Bioorg Med Chem Lett 23: 5097-104 (2013)


Article DOI: 10.1016/j.bmcl.2013.07.027
BindingDB Entry DOI: 10.7270/Q2QN687D
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50343779
PNG
(1-(4-((R)-4-((1R,5S)-8-oxa-3-azabicyclo[3.2.1]octa...)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2c(CO[C@]2(C)CCO)c(n1)N1C[C@@H]2CC[C@H](C1)O2 |r|
Show InChI InChI=1S/C24H31N5O4/c1-3-25-23(31)26-16-6-4-15(5-7-16)21-27-20-19(14-32-24(20,2)10-11-30)22(28-21)29-12-17-8-9-18(13-29)33-17/h4-7,17-18,30H,3,8-14H2,1-2H3,(H2,25,26,31)/t17-,18+,24-/m1/s1
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1n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mTOR expressed in insect cells using 4E-BP1 substrate after 30 mins by fluorescence resonance energy transfer assay


J Med Chem 54: 3426-35 (2011)


Article DOI: 10.1021/jm200215y
BindingDB Entry DOI: 10.7270/Q29C6XRH
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50343772
PNG
(1-(4-((R)-7-(cyclopropylmethyl)-7-methyl-4-((S)-3-...)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2c(CO[C@]2(C)CC2CC2)c(n1)N1CCOC[C@@H]1C |r|
Show InChI InChI=1S/C25H33N5O3/c1-4-26-24(31)27-19-9-7-18(8-10-19)22-28-21-20(15-33-25(21,3)13-17-5-6-17)23(29-22)30-11-12-32-14-16(30)2/h7-10,16-17H,4-6,11-15H2,1-3H3,(H2,26,27,31)/t16-,25+/m0/s1
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1n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mTOR expressed in insect cells using 4E-BP1 substrate after 30 mins by fluorescence resonance energy transfer assay


J Med Chem 54: 3426-35 (2011)


Article DOI: 10.1021/jm200215y
BindingDB Entry DOI: 10.7270/Q29C6XRH
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50129723
PNG
(7-[2-(2-Fluoro-ethoxy)-3,5-diisopropyl-phenyl]-3-m...)
Show SMILES CC(C)c1cc(C(C)C)c(OCCF)c(c1)C(\C)=C/C=C/C(/C)=C/C(O)=O
Show InChI InChI=1S/C23H31FO3/c1-15(2)19-13-20(16(3)4)23(27-11-10-24)21(14-19)18(6)9-7-8-17(5)12-22(25)26/h7-9,12-16H,10-11H2,1-6H3,(H,25,26)/b8-7+,17-12+,18-9-
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1n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Binding affinity against Retinoic acid receptor RXR-alpha was determined in vitro by using [3H]-9-cis-RA as radioligand


J Med Chem 46: 2683-96 (2003)


Article DOI: 10.1021/jm020340q
BindingDB Entry DOI: 10.7270/Q27H1HZ3
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50129719
PNG
(7-(3,5-Di-tert-butyl-2-methoxy-phenyl)-3-methyl-oc...)
Show SMILES COc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(\C)=C/C=C/C(/C)=C/C(O)=O
Show InChI InChI=1S/C24H34O3/c1-16(13-21(25)26)11-10-12-17(2)19-14-18(23(3,4)5)15-20(22(19)27-9)24(6,7)8/h10-15H,1-9H3,(H,25,26)/b11-10+,16-13+,17-12-
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1n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Binding affinity against Retinoic acid receptor RXR-alpha was determined in vitro by using [3H]-9-cis-RA as radioligand


J Med Chem 46: 2683-96 (2003)


Article DOI: 10.1021/jm020340q
BindingDB Entry DOI: 10.7270/Q27H1HZ3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50015271
PNG
(CHEMBL3263036)
Show SMILES O=C(Nc1cnn(Cc2cccc(c2)C#N)c1)c1n[nH]c2cc(ccc12)-c1cn[nH]c1
Show InChI InChI=1S/C22H16N8O/c23-8-14-2-1-3-15(6-14)12-30-13-18(11-26-30)27-22(31)21-19-5-4-16(7-20(19)28-29-21)17-9-24-25-10-17/h1-7,9-11,13H,12H2,(H,24,25)(H,27,31)(H,28,29)
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1.10n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50128394
PNG
(2-(4-Hydroxy-phenyl)-1-[4-(2-pyrrolidin-1-yl-ethox...)
Show SMILES Oc1ccc(cc1)C1CCc2cc(O)ccc2N1Cc1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C28H32N2O3/c31-24-8-5-22(6-9-24)27-13-7-23-19-25(32)10-14-28(23)30(27)20-21-3-11-26(12-4-21)33-18-17-29-15-1-2-16-29/h3-6,8-12,14,19,27,31-32H,1-2,7,13,15-18,20H2
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1.10n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for estrogen receptor alpha


Bioorg Med Chem Lett 13: 1907-10 (2003)


BindingDB Entry DOI: 10.7270/Q2K35T16
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50343780
PNG
(1-methyl-4-(4-((R)-7-(2-cyanoethyl)-7-((S)-3-methy...)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2c(CO[C@]2(C)CCC#N)c(n1)N1CCOC[C@@H]1C |r|
Show InChI InChI=1S/C24H30N6O3/c1-4-26-23(31)27-18-8-6-17(7-9-18)21-28-20-19(15-33-24(20,3)10-5-11-25)22(29-21)30-12-13-32-14-16(30)2/h6-9,16H,4-5,10,12-15H2,1-3H3,(H2,26,27,31)/t16-,24+/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mTOR expressed in insect cells using 4E-BP1 substrate after 30 mins by fluorescence resonance energy transfer assay


J Med Chem 54: 3426-35 (2011)


Article DOI: 10.1021/jm200215y
BindingDB Entry DOI: 10.7270/Q29C6XRH
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50343771
PNG
((S)-6-(4-(7,7-Dimethyl-4-(3-methylmorpholino)-5,7-...)
Show SMILES C[C@H]1COCCN1c1nc(nc2c1COC2(C)C)-c1ccc(Nc2cccc(=O)[nH]2)cc1 |r|
Show InChI InChI=1S/C24H27N5O3/c1-15-13-31-12-11-29(15)23-18-14-32-24(2,3)21(18)27-22(28-23)16-7-9-17(10-8-16)25-19-5-4-6-20(30)26-19/h4-10,15H,11-14H2,1-3H3,(H2,25,26,30)/t15-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mTOR expressed in insect cells using 4E-BP1 substrate after 30 mins by fluorescence resonance energy transfer assay


J Med Chem 54: 3426-35 (2011)


Article DOI: 10.1021/jm200215y
BindingDB Entry DOI: 10.7270/Q29C6XRH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022929
PNG
(CHEMBL3298376)
Show SMILES CN(C)CC[C@@H](c1cccc(Cl)c1)n1cc(NC(=O)c2n[nH]c3CC(C)(C)CCc23)cn1 |r|
Show InChI InChI=1S/C24H31ClN6O/c1-24(2)10-8-19-20(13-24)28-29-22(19)23(32)27-18-14-26-31(15-18)21(9-11-30(3)4)16-6-5-7-17(25)12-16/h5-7,12,14-15,21H,8-11,13H2,1-4H3,(H,27,32)(H,28,29)/t21-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50343764
PNG
((S)-1-(4-(7,7-Dimethyl-4-(3-methylmorpholino)-5-ox...)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2c(C(=O)OC2(C)C)c(n1)N1CCOC[C@@H]1C |r|
Show InChI InChI=1S/C22H27N5O4/c1-5-23-21(29)24-15-8-6-14(7-9-15)18-25-17-16(20(28)31-22(17,3)4)19(26-18)27-10-11-30-12-13(27)2/h6-9,13H,5,10-12H2,1-4H3,(H2,23,24,29)/t13-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mTOR expressed in insect cells using 4E-BP1 substrate after 30 mins by fluorescence resonance energy transfer assay


J Med Chem 54: 3426-35 (2011)


Article DOI: 10.1021/jm200215y
BindingDB Entry DOI: 10.7270/Q29C6XRH
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50343781
PNG
(1-(4-((S)-7-(2-cyanoethyl)-7-methyl-4-((S)-3-methy...)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2c(CO[C@@]2(C)CCC#N)c(n1)N1CCOC[C@@H]1C |r|
Show InChI InChI=1S/C24H30N6O3/c1-4-26-23(31)27-18-8-6-17(7-9-18)21-28-20-19(15-33-24(20,3)10-5-11-25)22(29-21)30-12-13-32-14-16(30)2/h6-9,16H,4-5,10,12-15H2,1-3H3,(H2,26,27,31)/t16-,24-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mTOR expressed in insect cells using 4E-BP1 substrate after 30 mins by fluorescence resonance energy transfer assay


J Med Chem 54: 3426-35 (2011)


Article DOI: 10.1021/jm200215y
BindingDB Entry DOI: 10.7270/Q29C6XRH
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50343773
PNG
(1-(4-((S)-7-(cyclopropylmethyl)-7-methyl-4-((S)-3-...)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2c(CO[C@@]2(C)CC2CC2)c(n1)N1CCOC[C@@H]1C |r|
Show InChI InChI=1S/C25H33N5O3/c1-4-26-24(31)27-19-9-7-18(8-10-19)22-28-21-20(15-33-25(21,3)13-17-5-6-17)23(29-22)30-11-12-32-14-16(30)2/h7-10,16-17H,4-6,11-15H2,1-3H3,(H2,26,27,31)/t16-,25-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mTOR expressed in insect cells using 4E-BP1 substrate after 30 mins by fluorescence resonance energy transfer assay


J Med Chem 54: 3426-35 (2011)


Article DOI: 10.1021/jm200215y
BindingDB Entry DOI: 10.7270/Q29C6XRH
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50400337
PNG
(CHEMBL2181523)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2CN(CCc2c(n1)N1CCOC[C@@H]1CC)c1ncccn1 |r|
Show InChI InChI=1S/C26H32N8O2/c1-3-20-17-36-15-14-34(20)24-21-10-13-33(25-28-11-5-12-29-25)16-22(21)31-23(32-24)18-6-8-19(9-7-18)30-26(35)27-4-2/h5-9,11-12,20H,3-4,10,13-17H2,1-2H3,(H2,27,30,35)/t20-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mTOR by FRET assay


J Med Chem 55: 10958-71 (2012)


Article DOI: 10.1021/jm301389h
BindingDB Entry DOI: 10.7270/Q2125TSR
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50400335
PNG
(CHEMBL2181525)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2CN(CCc2c(n1)N1CCOC[C@@H]1C)c1cccnn1 |r|
Show InChI InChI=1S/C25H30N8O2/c1-3-26-25(34)28-19-8-6-18(7-9-19)23-29-21-15-32(22-5-4-11-27-31-22)12-10-20(21)24(30-23)33-13-14-35-16-17(33)2/h4-9,11,17H,3,10,12-16H2,1-2H3,(H2,26,28,34)/t17-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mTOR by FRET assay


J Med Chem 55: 10958-71 (2012)


Article DOI: 10.1021/jm301389h
BindingDB Entry DOI: 10.7270/Q2125TSR
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50343763
PNG
((S)-1-(4-(7,7-Dimethyl-4-(3-methylmorpholino)-5,7-...)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2c(COC2(C)C)c(n1)N1CCOC[C@@H]1C |r|
Show InChI InChI=1S/C22H29N5O3/c1-5-23-21(28)24-16-8-6-15(7-9-16)19-25-18-17(13-30-22(18,3)4)20(26-19)27-10-11-29-12-14(27)2/h6-9,14H,5,10-13H2,1-4H3,(H2,23,24,28)/t14-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mTOR expressed in insect cells using 4E-BP1 substrate after 30 mins by fluorescence resonance energy transfer assay


J Med Chem 54: 3426-35 (2011)


Article DOI: 10.1021/jm200215y
BindingDB Entry DOI: 10.7270/Q29C6XRH
More data for this
Ligand-Target Pair
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