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Compile Data Set for Download or QSAR

Found 2720 hits with Last Name = 'zhao' and Initial = 'x'   
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
Mitogen-activated protein kinase kinase kinase 12


(Homo sapiens (Human))
BDBM50059194
PNG
(CHEMBL3393337)
Show SMILES N#Cc1ccnc(Nc2cc(cc(OC3CCC3)n2)C2CCN(CC2)C2COC2)c1
Show InChI InChI=1S/C23H27N5O2/c24-13-16-4-7-25-21(10-16)26-22-11-18(12-23(27-22)30-20-2-1-3-20)17-5-8-28(9-6-17)19-14-29-15-19/h4,7,10-12,17,19-20H,1-3,5-6,8-9,14-15H2,(H,25,26,27)
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0.200n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of DLK (unknown origin)


J Med Chem 58: 401-18 (2015)


Article DOI: 10.1021/jm5013984
BindingDB Entry DOI: 10.7270/Q22J6DJ5
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50252829
PNG
((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-9H-purin-9-...)
Show SMILES CNC(=O)[C@H]1S[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12 |r|
Show InChI InChI=1S/C18H19IN6O3S/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1
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0.25n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL




J Med Chem 60: 3422-3437 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00241
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
Mitogen-activated protein kinase kinase kinase 12


(Homo sapiens (Human))
BDBM50059190
PNG
(CHEMBL3393333)
Show SMILES FC1(F)CCN(C1)c1cc(cc(Nc2cc(ccn2)C#N)n1)C1CCN(CC1)C1COC1
Show InChI InChI=1S/C23H26F2N6O/c24-23(25)4-8-31(15-23)22-11-18(17-2-6-30(7-3-17)19-13-32-14-19)10-21(29-22)28-20-9-16(12-26)1-5-27-20/h1,5,9-11,17,19H,2-4,6-8,13-15H2,(H,27,28,29)
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<0.5n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of DLK (unknown origin)


J Med Chem 58: 401-18 (2015)


Article DOI: 10.1021/jm5013984
BindingDB Entry DOI: 10.7270/Q22J6DJ5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50237784
PNG
(CHEMBL4088081)
Show SMILES CNC(=O)[C@H]1[Se][C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12 |r|
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0.570n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL




J Med Chem 60: 3422-3437 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00241
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM109106
PNG
(US8609852, 13)
Show SMILES Cc1nc(cs1)C#Cc1cnc(nc1)-c1ccccc1C
Show InChI InChI=1S/C17H13N3S/c1-12-5-3-4-6-16(12)17-18-9-14(10-19-17)7-8-15-11-21-13(2)20-15/h3-6,9-11H,1-2H3
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US Patent
0.600 -52.6n/an/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Wo...


US Patent US8609852 (2013)


BindingDB Entry DOI: 10.7270/Q27M06K3
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM50147093
PNG
(6-Carbamimidoyl-4-(pyrimidin-2-ylamino)-naphthalen...)
Show SMILES NCc1ccc(NC(=O)c2cc(Nc3ncccn3)c3cc(ccc3c2)C(N)=N)cc1
Show InChI InChI=1S/C23H21N7O/c24-13-14-2-6-18(7-3-14)29-22(31)17-10-15-4-5-16(21(25)26)11-19(15)20(12-17)30-23-27-8-1-9-28-23/h1-12H,13,24H2,(H3,25,26)(H,29,31)(H,27,28,30)
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0.620n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Urokinase-type plasminogen activator (urokinase)


Bioorg Med Chem Lett 14: 3063-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.030
BindingDB Entry DOI: 10.7270/Q29K49PG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM109136
PNG
(US8609852, 43)
Show SMILES Cc1nc(cs1)C#Cc1cncc(c1)-c1cccc(Cl)c1
Show InChI InChI=1S/C17H11ClN2S/c1-12-20-17(11-21-12)6-5-13-7-15(10-19-9-13)14-3-2-4-16(18)8-14/h2-4,7-11H,1H3
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0.650 -52.4n/an/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Wo...


US Patent US8609852 (2013)


BindingDB Entry DOI: 10.7270/Q27M06K3
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
Mitogen-activated protein kinase kinase kinase 12


(Homo sapiens (Human))
BDBM50059191
PNG
(CHEMBL3393334)
Show SMILES FC1(F)CCN(C1)c1cc(cc(Nc2cc(ccn2)C#N)n1)C1CN(C1)C1COC1
Show InChI InChI=1S/C21H22F2N6O/c22-21(23)2-4-28(13-21)20-7-15(16-9-29(10-16)17-11-30-12-17)6-19(27-20)26-18-5-14(8-24)1-3-25-18/h1,3,5-7,16-17H,2,4,9-13H2,(H,25,26,27)
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0.700n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of DLK (unknown origin)


J Med Chem 58: 401-18 (2015)


Article DOI: 10.1021/jm5013984
BindingDB Entry DOI: 10.7270/Q22J6DJ5
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM109101
PNG
(US8609852, 7)
Show SMILES Cc1nc(cs1)C#Cc1ccc(nc1)-c1ccccc1Cl
Show InChI InChI=1S/C17H11ClN2S/c1-12-20-14(11-21-12)8-6-13-7-9-17(19-10-13)15-4-2-3-5-16(15)18/h2-5,7,9-11H,1H3
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US Patent
0.700 -52.3n/an/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Wo...


US Patent US8609852 (2013)


BindingDB Entry DOI: 10.7270/Q27M06K3
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
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM109157
PNG
(US8609852, 64)
Show SMILES CSc1ccccc1-c1ccc(c[nH+]1)C#Cc1csc(C)n1
Show InChI InChI=1S/C18H14N2S2/c1-13-20-15(12-22-13)9-7-14-8-10-17(19-11-14)16-5-3-4-6-18(16)21-2/h3-6,8,10-12H,1-2H3/p+1
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0.800 -51.9n/an/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Wo...


US Patent US8609852 (2013)


BindingDB Entry DOI: 10.7270/Q27M06K3
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM109102
PNG
(US8609852, 8)
Show SMILES COc1ccccc1-c1ccc(cn1)C#Cc1csc(C)n1
Show InChI InChI=1S/C18H14N2OS/c1-13-20-15(12-22-13)9-7-14-8-10-17(19-11-14)16-5-3-4-6-18(16)21-2/h3-6,8,10-12H,1-2H3
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0.900 -51.6n/an/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Wo...


US Patent US8609852 (2013)


BindingDB Entry DOI: 10.7270/Q27M06K3
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50237775
PNG
(CHEMBL4068467)
Show SMILES CNC(=O)[C@H]1[Se][C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(Br)c3)ncnc12 |r|
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0.900n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL




J Med Chem 60: 3422-3437 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00241
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM109115
PNG
(US8609852, 117 | US8609852, 34)
Show SMILES Cc1[nH+]c(cs1)C#Cc1cnc(NC(C)(C)C)nc1
Show InChI InChI=1S/C14H16N4S/c1-10-17-12(9-19-10)6-5-11-7-15-13(16-8-11)18-14(2,3)4/h7-9H,1-4H3,(H,15,16,18)/p+1
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0.900 -51.6n/an/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Wo...


US Patent US8609852 (2013)


BindingDB Entry DOI: 10.7270/Q27M06K3
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM109121
PNG
(US8609852, 28)
Show SMILES Cc1nc(cs1)C#Cc1ccc(SC(C)(C)C)nc1
Show InChI InChI=1S/C15H16N2S2/c1-11-17-13(10-18-11)7-5-12-6-8-14(16-9-12)19-15(2,3)4/h6,8-10H,1-4H3
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0.900 -51.6n/an/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Wo...


US Patent US8609852 (2013)


BindingDB Entry DOI: 10.7270/Q27M06K3
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 12


(Homo sapiens (Human))
BDBM50059201
PNG
(CHEMBL3393329)
Show SMILES FC1(F)CCN(C1)c1cc(cc(Nc2cc(ccn2)C#N)n1)C1CCOCC1
Show InChI InChI=1S/C20H21F2N5O/c21-20(22)4-6-27(13-20)19-11-16(15-2-7-28-8-3-15)10-18(26-19)25-17-9-14(12-23)1-5-24-17/h1,5,9-11,15H,2-4,6-8,13H2,(H,24,25,26)
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0.900n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of DLK (unknown origin)


J Med Chem 58: 401-18 (2015)


Article DOI: 10.1021/jm5013984
BindingDB Entry DOI: 10.7270/Q22J6DJ5
More data for this
Ligand-Target Pair
PAK1


(Homo sapiens (Human))
BDBM50181451
PNG
(CHEMBL3818265)
Show SMILES CNc1ncc2cc(-c3ccc(cc3Cl)-n3cccc(C)c3=O)c(=O)n(CCC3(F)CN(C)C3)c2n1
Show InChI InChI=1S/C26H26ClFN6O2/c1-16-5-4-9-33(23(16)35)18-6-7-19(21(27)12-18)20-11-17-13-30-25(29-2)31-22(17)34(24(20)36)10-8-26(28)14-32(3)15-26/h4-7,9,11-13H,8,10,14-15H2,1-3H3,(H,29,30,31)
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0.950n/an/an/an/an/an/an/an/a



Shanghai Chempartner Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal 6-His-tagged PAK1 kinase domain (249 to 545 residues) expressed in Escherichia coli BL21(DE3) assessed as ...


J Med Chem 59: 5520-41 (2016)


BindingDB Entry DOI: 10.7270/Q23X88KT
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM109099
PNG
(US8609852, 5)
Show SMILES Cc1nc(cs1)C#Cc1ccc(nc1)-c1ccccc1C
Show InChI InChI=1S/C18H14N2S/c1-13-5-3-4-6-17(13)18-10-8-15(11-19-18)7-9-16-12-21-14(2)20-16/h3-6,8,10-12H,1-2H3
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1 -51.4n/an/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Wo...


US Patent US8609852 (2013)


BindingDB Entry DOI: 10.7270/Q27M06K3
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
Mitogen-activated protein kinase kinase kinase 12


(Homo sapiens (Human))
BDBM50059198
PNG
(CHEMBL3393340)
Show SMILES N#Cc1ccnc(Nc2cc(cc(n2)C2CC2)C2CCN(CC2)C2COC2)c1
Show InChI InChI=1S/C22H25N5O/c23-12-15-3-6-24-21(9-15)26-22-11-18(10-20(25-22)17-1-2-17)16-4-7-27(8-5-16)19-13-28-14-19/h3,6,9-11,16-17,19H,1-2,4-5,7-8,13-14H2,(H,24,25,26)
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1n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of DLK (unknown origin)


J Med Chem 58: 401-18 (2015)


Article DOI: 10.1021/jm5013984
BindingDB Entry DOI: 10.7270/Q22J6DJ5
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM109182
PNG
(US8609852, 91)
Show SMILES Cc1[nH+]c(cs1)C#Cc1cncc(Oc2cccnc2)c1
Show InChI InChI=1S/C16H11N3OS/c1-12-19-14(11-21-12)5-4-13-7-16(10-18-8-13)20-15-3-2-6-17-9-15/h2-3,6-11H,1H3/p+1
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1 -51.4n/an/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Wo...


US Patent US8609852 (2013)


BindingDB Entry DOI: 10.7270/Q27M06K3
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM109176
PNG
(US8609852, 85)
Show SMILES Cc1nc(cs1)C#Cc1cncc(c1)-c1cccc(c1)C#N
Show InChI InChI=1S/C18H11N3S/c1-13-21-18(12-22-13)6-5-15-8-17(11-20-10-15)16-4-2-3-14(7-16)9-19/h2-4,7-8,10-12H,1H3
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1 -51.4n/an/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Wo...


US Patent US8609852 (2013)


BindingDB Entry DOI: 10.7270/Q27M06K3
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 12


(Homo sapiens (Human))
BDBM50059202
PNG
(CHEMBL3393327)
Show SMILES CC(=O)N1CCC(CC1)c1cc(Nc2cc(ccn2)C(F)(F)F)nc(c1)N1CCC(F)(F)C1
Show InChI InChI=1S/C22H24F5N5O/c1-14(33)31-7-3-15(4-8-31)16-10-19(29-18-12-17(2-6-28-18)22(25,26)27)30-20(11-16)32-9-5-21(23,24)13-32/h2,6,10-12,15H,3-5,7-9,13H2,1H3,(H,28,29,30)
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1n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of DLK (unknown origin)


J Med Chem 58: 401-18 (2015)


Article DOI: 10.1021/jm5013984
BindingDB Entry DOI: 10.7270/Q22J6DJ5
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM109120
PNG
(US8609852, 27)
Show SMILES Cc1nc(cs1)C#Cc1ccc(OC(C)(C)C)nc1
Show InChI InChI=1S/C15H16N2OS/c1-11-17-13(10-19-11)7-5-12-6-8-14(16-9-12)18-15(2,3)4/h6,8-10H,1-4H3
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1 -51.4n/an/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Wo...


US Patent US8609852 (2013)


BindingDB Entry DOI: 10.7270/Q27M06K3
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM109115
PNG
(US8609852, 117 | US8609852, 34)
Show SMILES Cc1[nH+]c(cs1)C#Cc1cnc(NC(C)(C)C)nc1
Show InChI InChI=1S/C14H16N4S/c1-10-17-12(9-19-10)6-5-11-7-15-13(16-8-11)18-14(2,3)4/h7-9H,1-4H3,(H,15,16,18)/p+1
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1 -51.4n/an/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Wo...


US Patent US8609852 (2013)


BindingDB Entry DOI: 10.7270/Q27M06K3
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
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50237788
PNG
(CHEMBL4087331)
Show SMILES CNC(=O)[C@H]1[Se][C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCC3)nc(Cl)nc12 |r|
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1n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL




J Med Chem 60: 3422-3437 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00241
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
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM109105
PNG
(US8609852, 12)
Show SMILES Cc1nc(cs1)C#Cc1ccc([nH+]c1)-c1cc(F)ccc1C
Show InChI InChI=1S/C18H13FN2S/c1-12-3-6-15(19)9-17(12)18-8-5-14(10-20-18)4-7-16-11-22-13(2)21-16/h3,5-6,8-11H,1-2H3/p+1
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US Patent
1.10 -51.1n/an/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Wo...


US Patent US8609852 (2013)


BindingDB Entry DOI: 10.7270/Q27M06K3
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))
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
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM109100
PNG
(US8609852, 6)
Show SMILES COc1ccc(F)cc1-c1ccc(cn1)C#Cc1csc(C)n1
Show InChI InChI=1S/C18H13FN2OS/c1-12-21-15(11-23-12)6-3-13-4-7-17(20-10-13)16-9-14(19)5-8-18(16)22-2/h4-5,7-11H,1-2H3
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1.20 -50.9n/an/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Wo...


US Patent US8609852 (2013)


BindingDB Entry DOI: 10.7270/Q27M06K3
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
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50237770
PNG
(CHEMBL4067750)
Show SMILES CNC(=O)[C@H]1[Se][C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCC3)ncnc12 |r|
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1.40n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Binding affinity to human sphingosine 1-phosphate receptor 5 expressed in CHO cells was determined by using [33P]-S1P as radioligand


J Med Chem 60: 3422-3437 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00241
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50181753
PNG
(3-[(2-methyl-4-thiazolyl)ethynyl]-5-vinylpyridine ...)
Show SMILES Cc1nc(cs1)C#Cc1cncc(C=C)c1
Show InChI InChI=1S/C13H10N2S/c1-3-11-6-12(8-14-7-11)4-5-13-9-16-10(2)15-13/h3,6-9H,1H2,2H3
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1.40 -50.5n/an/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Wo...


US Patent US8609852 (2013)


BindingDB Entry DOI: 10.7270/Q27M06K3
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50428125
PNG
(CHEMBL2331677)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2CN(CCc2c(n1)N1CCOC[C@@H]1C)c1nccn1C |r|
Show InChI InChI=1S/C25H32N8O2/c1-4-26-24(34)28-19-7-5-18(6-8-19)22-29-21-15-32(25-27-10-12-31(25)3)11-9-20(21)23(30-22)33-13-14-35-16-17(33)2/h5-8,10,12,17H,4,9,11,13-16H2,1-3H3,(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 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
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM109113
PNG
(US8609852, 20)
Show SMILES CC1CCCN1c1ccc(c[nH+]1)C#Cc1csc(C)n1
Show InChI InChI=1S/C16H17N3S/c1-12-4-3-9-19(12)16-8-6-14(10-17-16)5-7-15-11-20-13(2)18-15/h6,8,10-12H,3-4,9H2,1-2H3/p+1
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1.40 -50.5n/an/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Wo...


US Patent US8609852 (2013)


BindingDB Entry DOI: 10.7270/Q27M06K3
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
Adenosine receptor A3


(Homo sapiens (Human))
BDBM21221
PNG
((2S,3S,4R,5R)-5-(2-chloro-6-{[(3-iodophenyl)methyl...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1
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Seoul National University

Curated by ChEMBL




J Med Chem 60: 3422-3437 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00241
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM109153
PNG
(US8609852, 60)
Show SMILES Cc1nc(cs1)C#Cc1ccc([nH+]c1)-c1cccc(Cl)c1C
Show InChI InChI=1S/C18H13ClN2S/c1-12-16(4-3-5-17(12)19)18-9-7-14(10-20-18)6-8-15-11-22-13(2)21-15/h3-5,7,9-11H,1-2H3/p+1
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US Patent
1.5 -50.4n/an/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Wo...


US Patent US8609852 (2013)


BindingDB Entry DOI: 10.7270/Q27M06K3
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50400338
PNG
(CHEMBL2181522)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2CN(CCc2c(n1)N1CCOC[C@@H]1C)c1ncccn1 |r|
Show InChI InChI=1S/C25H30N8O2/c1-3-26-25(34)29-19-7-5-18(6-8-19)22-30-21-15-32(24-27-10-4-11-28-24)12-9-20(21)23(31-22)33-13-14-35-16-17(33)2/h4-8,10-11,17H,3,9,12-16H2,1-2H3,(H2,26,29,34)/t17-/m0/s1
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1.5n/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
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM109114
PNG
(US8609852, 21)
Show SMILES CC1CCCN1c1ncc(cn1)C#Cc1csc(C)n1
Show InChI InChI=1S/C15H16N4S/c1-11-4-3-7-19(11)15-16-8-13(9-17-15)5-6-14-10-20-12(2)18-14/h8-11H,3-4,7H2,1-2H3
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US Patent
1.5 -50.4n/an/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Wo...


US Patent US8609852 (2013)


BindingDB Entry DOI: 10.7270/Q27M06K3
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM109147
PNG
(US8609852, 54)
Show SMILES Cc1nc(cs1)C#Cc1ccc(nc1)-c1cc(C)ccc1F
Show InChI InChI=1S/C18H13FN2S/c1-12-3-7-17(19)16(9-12)18-8-5-14(10-20-18)4-6-15-11-22-13(2)21-15/h3,5,7-11H,1-2H3
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1.5 -50.4n/an/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Wo...


US Patent US8609852 (2013)


BindingDB Entry DOI: 10.7270/Q27M06K3
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM109151
PNG
(US8609852, 58)
Show SMILES CC1CCC(C)N1c1ccc(cn1)C#Cc1csc(C)[nH+]1
Show InChI InChI=1S/C17H19N3S/c1-12-4-5-13(2)20(12)17-9-7-15(10-18-17)6-8-16-11-21-14(3)19-16/h7,9-13H,4-5H2,1-3H3/p+1
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US Patent
1.5 -50.4n/an/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Wo...


US Patent US8609852 (2013)


BindingDB Entry DOI: 10.7270/Q27M06K3
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50237782
PNG
(CHEMBL4059977)
Show SMILES CNC(=O)[C@H]1[Se][C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC)ncnc12 |r|
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Seoul National University

Curated by ChEMBL




J Med Chem 60: 3422-3437 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00241
More data for this
Ligand-Target Pair
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