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Compile Data Set for Download or QSAR

Found 1665 hits with Last Name = 'guo' and Initial = 'c'   
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
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50278436
PNG
((1R,13S,14R)-24-(cyclopropylmethyl)-13,20-dihydrox...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CC4)CC[C@@]4(Cc5[nH]c6ccccc6c5C[C@@]34O)c2c1O |r,TLB:10:9:7.30.6:28|
Show InChI InChI=1S/C27H29N3O3/c28-25(32)18-8-7-16-11-22-27(33)12-19-17-3-1-2-4-20(17)29-21(19)13-26(27,23(16)24(18)31)9-10-30(22)14-15-5-6-15/h1-4,7-8,15,22,29,31,33H,5-6,9-14H2,(H2,28,32)/t22-,26-,27-/m1/s1
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0.0250n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting


Bioorg Med Chem Lett 19: 2289-94 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.078
BindingDB Entry DOI: 10.7270/Q200030V
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50278265
PNG
(CCDC 710249, HCl salt | CHEMBL471243)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CC4)CC[C@@]4(CC(=O)CC[C@@]34O)c2c1O |r,TLB:10:9:7.24.6:22|
Show InChI InChI=1S/C21H26N2O4/c22-19(26)15-4-3-13-9-16-21(27)6-5-14(24)10-20(21,17(13)18(15)25)7-8-23(16)11-12-1-2-12/h3-4,12,16,25,27H,1-2,5-11H2,(H2,22,26)/t16-,20-,21-/m1/s1
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0.0520n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 19: 2289-94 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.078
BindingDB Entry DOI: 10.7270/Q200030V
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50334454
PNG
(CHEMBL1643895 | Ramosetron | US9045501, Ramosetron)
Show SMILES Cn1cc(C(=O)[C@@H]2CCc3nc[nH]c3C2)c2ccccc12 |r|
Show InChI InChI=1S/C17H17N3O/c1-20-9-13(12-4-2-3-5-16(12)20)17(21)11-6-7-14-15(8-11)19-10-18-14/h2-5,9-11H,6-8H2,1H3,(H,18,19)/t11-/m1/s1
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0.0600n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT3A receptor


Bioorg Med Chem Lett 21: 58-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.080
BindingDB Entry DOI: 10.7270/Q2474B4Q
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50278263
PNG
((1R,9R,10S,13R)-17-(cyclobutylmethyl)-3,10,13-trih...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CCC4)CC[C@@]4(C[C@H](O)CC[C@@]34O)c2c1O |r|
Show InChI InChI=1S/C22H30N2O4/c23-20(27)16-5-4-14-10-17-22(28)7-6-15(25)11-21(22,18(14)19(16)26)8-9-24(17)12-13-2-1-3-13/h4-5,13,15,17,25-26,28H,1-3,6-12H2,(H2,23,27)/t15-,17-,21-,22-/m1/s1
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0.0720n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 19: 2289-94 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.078
BindingDB Entry DOI: 10.7270/Q200030V
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM127387
PNG
(US8791131, 149)
Show SMILES CN(C)c1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n([C@H]4CC[C@@H](CC4)OCCO)c3c2n1 |r,wU:21.21,wD:24.28,(-7.32,-.2,;-5.98,.57,;-5.98,2.11,;-4.65,-.2,;-4.65,-1.74,;-3.32,-2.51,;-1.98,-1.74,;-1.98,-.2,;-3.32,.57,;-.65,-2.51,;-.65,-4.05,;.68,-4.82,;2.02,-4.05,;3.35,-4.82,;4.69,-4.05,;4.69,-2.51,;5.83,-1.48,;7.32,-1.87,;5.2,-.07,;5.97,1.26,;3.67,-.23,;2.58,.86,;1.1,.46,;.01,1.55,;.41,3.04,;1.89,3.44,;2.98,2.35,;-.68,4.13,;-2.17,3.73,;-3.26,4.82,;-4.75,4.42,;3.35,-1.74,;2.02,-2.51,;.68,-1.74,)|
Show InChI InChI=1S/C25H30N6O3/c1-29(2)22-11-4-16(14-27-22)19-9-10-20-23(28-19)24-21(15-26-20)30(3)25(33)31(24)17-5-7-18(8-6-17)34-13-12-32/h4,9-11,14-15,17-18,32H,5-8,12-13H2,1-3H3/t17-,18-
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US Patent
0.102 -57.0n/an/an/an/an/a7.425



Pfizer Inc.

US Patent


Assay Description
Compounds of the present invention were evaluated for potency against PI3-Kalpha using an in vitro kinase assay. PI3-Kalpha activity is measured in v...


US Patent US8791131 (2014)


BindingDB Entry DOI: 10.7270/Q23B5XV8
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM127481
PNG
(US8791131, 258)
Show SMILES C[C@@H](O)C(=O)N1CCC(CC1)n1c2c(cnc3ccc(nc23)-c2cnc3[nH]ncc3c2)n(C)c1=O |r|
Show InChI InChI=1S/C24H24N8O3/c1-13(33)23(34)31-7-5-16(6-8-31)32-21-19(30(2)24(32)35)12-25-18-4-3-17(28-20(18)21)14-9-15-11-27-29-22(15)26-10-14/h3-4,9-13,16,33H,5-8H2,1-2H3,(H,26,27,29)/t13-/m1/s1
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0.110 -56.8n/an/an/an/an/a7.425



Pfizer Inc.

US Patent


Assay Description
Compounds of the present invention were evaluated for potency against PI3-Kalpha using an in vitro kinase assay. PI3-Kalpha activity is measured in v...


US Patent US8791131 (2014)


BindingDB Entry DOI: 10.7270/Q23B5XV8
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM60212
PNG
((4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-bis(o...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
Show InChI InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1
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0.110n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 19: 2289-94 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.078
BindingDB Entry DOI: 10.7270/Q200030V
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM127483
PNG
(US8791131, 261)
Show SMILES Cn1c2cnc3ccc(nc3c2n(C2CCN(CC2)C(=O)C(C)(C)O)c1=O)-c1cnc2[nH]ncc2c1
Show InChI InChI=1S/C25H26N8O3/c1-25(2,36)23(34)32-8-6-16(7-9-32)33-21-19(31(3)24(33)35)13-26-18-5-4-17(29-20(18)21)14-10-15-12-28-30-22(15)27-11-14/h4-5,10-13,16,36H,6-9H2,1-3H3,(H,27,28,30)
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0.114 -56.8n/an/an/an/an/a7.425



Pfizer Inc.

US Patent


Assay Description
Compounds of the present invention were evaluated for potency against PI3-Kalpha using an in vitro kinase assay. PI3-Kalpha activity is measured in v...


US Patent US8791131 (2014)


BindingDB Entry DOI: 10.7270/Q23B5XV8
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM127490
PNG
(US8791131, 268)
Show SMILES Cn1c2cnc3ccc(nc3c2n([C@H]2CC[C@H](O)CC2)c1=O)-c1cnc2[nH]ncc2c1 |r,wU:13.14,wD:16.18,(7.27,-2.02,;5.78,-1.62,;4.64,-2.65,;4.64,-4.19,;3.31,-4.96,;1.97,-4.19,;.64,-4.96,;-.69,-4.19,;-.69,-2.65,;.64,-1.88,;1.97,-2.65,;3.31,-1.88,;3.63,-.37,;2.86,.96,;1.32,.96,;.55,2.29,;1.32,3.63,;.55,4.96,;2.86,3.63,;3.63,2.29,;5.16,-.21,;5.93,1.12,;-2.23,-2.65,;-2.23,-4.19,;-3.57,-4.96,;-4.9,-4.19,;-6.37,-4.67,;-7.27,-3.42,;-6.37,-2.17,;-4.9,-2.65,;-3.57,-1.88,)|
Show InChI InChI=1S/C22H21N7O2/c1-28-18-11-23-17-7-6-16(12-8-13-10-25-27-21(13)24-9-12)26-19(17)20(18)29(22(28)31)14-2-4-15(30)5-3-14/h6-11,14-15,30H,2-5H2,1H3,(H,24,25,27)/t14-,15-
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0.117 -56.7n/an/an/an/an/a7.525



Pfizer Inc.

US Patent


Assay Description
Compounds of the present invention were evaluated for potency against mTOR using an in vitro kinase assay. mTOR activity is measured in vitro by dete...


US Patent US8791131 (2014)


BindingDB Entry DOI: 10.7270/Q23B5XV8
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM21864
PNG
((21R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazahep...)
Show SMILES [H][C@@]12Cc3ccc(O)c4OC5c6[nH]c7ccccc7c6CC1(O)C5(CCN2CC1CC1)c34 |THB:27:26:21:31.2.3|
Show InChI InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/t20-,24?,25?,26?/m0/s1
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0.140n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting


Bioorg Med Chem Lett 19: 2289-94 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.078
BindingDB Entry DOI: 10.7270/Q200030V
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM127489
PNG
(US8791131, 267)
Show SMILES Cn1c2cnc3ccc(nc3c2n([C@H]2CC[C@H](O)CC2)c1=O)-c1ccc2[nH]ncc2c1 |r,wU:13.14,wD:16.18,(7.27,-2.02,;5.78,-1.62,;4.64,-2.65,;4.64,-4.19,;3.31,-4.96,;1.97,-4.19,;.64,-4.96,;-.69,-4.19,;-.69,-2.65,;.64,-1.88,;1.97,-2.65,;3.31,-1.88,;3.63,-.37,;2.86,.96,;1.32,.96,;.55,2.29,;1.32,3.63,;.55,4.96,;2.86,3.63,;3.63,2.29,;5.16,-.21,;5.93,1.12,;-2.23,-2.65,;-2.23,-4.19,;-3.57,-4.96,;-4.9,-4.19,;-6.37,-4.67,;-7.27,-3.42,;-6.37,-2.17,;-4.9,-2.65,;-3.57,-1.88,)|
Show InChI InChI=1S/C23H22N6O2/c1-28-20-12-24-19-9-8-17(13-2-7-18-14(10-13)11-25-27-18)26-21(19)22(20)29(23(28)31)15-3-5-16(30)6-4-15/h2,7-12,15-16,30H,3-6H2,1H3,(H,25,27)/t15-,16-
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0.145 -56.2n/an/an/an/an/a7.425



Pfizer Inc.

US Patent


Assay Description
Compounds of the present invention were evaluated for potency against PI3-Kalpha using an in vitro kinase assay. PI3-Kalpha activity is measured in v...


US Patent US8791131 (2014)


BindingDB Entry DOI: 10.7270/Q23B5XV8
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50278383
PNG
((1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CC4)CC[C@@]4(CCCC[C@@]34O)c2c1O |r,TLB:10:9:7.23.6:21|
Show InChI InChI=1S/C21H28N2O3/c22-19(25)15-6-5-14-11-16-21(26)8-2-1-7-20(21,17(14)18(15)24)9-10-23(16)12-13-3-4-13/h5-6,13,16,24,26H,1-4,7-12H2,(H2,22,25)/t16-,20+,21-/m1/s1
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0.160n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 19: 2289-94 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.078
BindingDB Entry DOI: 10.7270/Q200030V
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM127482
PNG
(US8791131, 260)
Show SMILES COCC(=O)N1CCC(CC1)n1c2c(cnc3ccc(nc23)-c2cnc3[nH]ncc3c2)n(C)c1=O
Show InChI InChI=1S/C24H24N8O3/c1-30-19-12-25-18-4-3-17(14-9-15-11-27-29-23(15)26-10-14)28-21(18)22(19)32(24(30)34)16-5-7-31(8-6-16)20(33)13-35-2/h3-4,9-12,16H,5-8,13H2,1-2H3,(H,26,27,29)
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0.167 -55.8n/an/an/an/an/a7.425



Pfizer Inc.

US Patent


Assay Description
Compounds of the present invention were evaluated for potency against PI3-Kalpha using an in vitro kinase assay. PI3-Kalpha activity is measured in v...


US Patent US8791131 (2014)


BindingDB Entry DOI: 10.7270/Q23B5XV8
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM60212
PNG
((4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-bis(o...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
Show InChI InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1
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0.190n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 19: 2289-94 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.078
BindingDB Entry DOI: 10.7270/Q200030V
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50428109
PNG
(CHEMBL2331668 | US8791131, 259)
Show SMILES CC(=O)N1CCC(CC1)n1c2c(cnc3ccc(nc23)-c2cnc3[nH]ncc3c2)n(C)c1=O
Show InChI InChI=1S/C23H22N8O2/c1-13(32)30-7-5-16(6-8-30)31-21-19(29(2)23(31)33)12-24-18-4-3-17(27-20(18)21)14-9-15-11-26-28-22(15)25-10-14/h3-4,9-12,16H,5-8H2,1-2H3,(H,25,26,28)
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0.191 -55.5n/an/an/an/an/a7.425



Pfizer Inc.

US Patent


Assay Description
Compounds of the present invention were evaluated for potency against PI3-Kalpha using an in vitro kinase assay. PI3-Kalpha activity is measured in v...


US Patent US8791131 (2014)


BindingDB Entry DOI: 10.7270/Q23B5XV8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50014549
PNG
(CHEMBL3261480 | US9045501, 4)
Show SMILES Cc1cn2CCN([C@@H]3CN4CCC3CC4)C(=O)c3cc(Cl)cc1c23 |r,wD:7.6,(8.92,-16.19,;8.45,-14.73,;9.36,-13.48,;8.42,-12.13,;8.87,-10.66,;7.99,-9.38,;6.46,-9.26,;5.89,-7.83,;4.36,-7.61,;3.8,-6.17,;4.77,-4.97,;6.29,-5.2,;6.84,-6.63,;5.89,-5.6,;5.13,-6.93,;5.4,-10.41,;3.93,-9.96,;5.64,-11.94,;4.31,-12.71,;4.31,-14.25,;2.98,-15.02,;5.64,-15.02,;6.97,-14.25,;6.98,-12.7,)|
Show InChI InChI=1S/C19H22ClN3O/c1-12-10-22-6-7-23(17-11-21-4-2-13(17)3-5-21)19(24)16-9-14(20)8-15(12)18(16)22/h8-10,13,17H,2-7,11H2,1H3/t17-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Displacement of [9-methyl-3H]BRL-43694 from human 5-HT3A receptor after overnight incubation by scintillation proximity assay


Bioorg Med Chem Lett 24: 2578-81 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.074
BindingDB Entry DOI: 10.7270/Q2DZ09VX
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM127403
PNG
(US8791131, 168)
Show SMILES Cn1c2cnc3ccc(nc3c2n([C@H]2CC[C@H](O)CC2)c1=O)-c1cn[nH]c1 |r,wU:13.14,wD:16.18,(5.84,-1.53,;4.35,-1.13,;3.2,-2.16,;3.2,-3.7,;1.87,-4.47,;.54,-3.7,;-.8,-4.47,;-2.13,-3.7,;-2.13,-2.16,;-.8,-1.39,;.54,-2.16,;1.87,-1.39,;2.19,.12,;1.1,1.2,;-.39,.81,;-1.48,1.89,;-1.08,3.38,;-2.17,4.47,;.41,3.78,;1.5,2.69,;3.72,.28,;4.49,1.61,;-3.47,-1.39,;-4.93,-1.87,;-5.84,-.62,;-4.93,.62,;-3.47,.15,)|
Show InChI InChI=1S/C19H20N6O2/c1-24-16-10-20-15-7-6-14(11-8-21-22-9-11)23-17(15)18(16)25(19(24)27)12-2-4-13(26)5-3-12/h6-10,12-13,26H,2-5H2,1H3,(H,21,22)/t12-,13-
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US Patent
0.204 -55.3n/an/an/an/an/a7.525



Pfizer Inc.

US Patent


Assay Description
Compounds of the present invention were evaluated for potency against mTOR using an in vitro kinase assay. mTOR activity is measured in vitro by dete...


US Patent US8791131 (2014)


BindingDB Entry DOI: 10.7270/Q23B5XV8
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50278265
PNG
(CCDC 710249, HCl salt | CHEMBL471243)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CC4)CC[C@@]4(CC(=O)CC[C@@]34O)c2c1O |r,TLB:10:9:7.24.6:22|
Show InChI InChI=1S/C21H26N2O4/c22-19(26)15-4-3-13-9-16-21(27)6-5-14(24)10-20(21,17(13)18(15)25)7-8-23(16)11-12-1-2-12/h3-4,12,16,25,27H,1-2,5-11H2,(H2,22,26)/t16-,20-,21-/m1/s1
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0.230n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 19: 2289-94 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.078
BindingDB Entry DOI: 10.7270/Q200030V
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50278385
PNG
(6-desoxonaltrexone | CHEMBL511816)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@]45[C@H](CCC[C@@]34O)Oc1c25 |r|
Show InChI InChI=1S/C20H25NO3/c22-14-6-5-13-10-15-20(23)7-1-2-16-19(20,17(13)18(14)24-16)8-9-21(15)11-12-3-4-12/h5-6,12,15-16,22-23H,1-4,7-11H2/t15-,16+,19-,20-/m1/s1
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0.240n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 19: 2289-94 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.078
BindingDB Entry DOI: 10.7270/Q200030V
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50278385
PNG
(6-desoxonaltrexone | CHEMBL511816)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@]45[C@H](CCC[C@@]34O)Oc1c25 |r|
Show InChI InChI=1S/C20H25NO3/c22-14-6-5-13-10-15-20(23)7-1-2-16-19(20,17(13)18(14)24-16)8-9-21(15)11-12-3-4-12/h5-6,12,15-16,22-23H,1-4,7-11H2/t15-,16+,19-,20-/m1/s1
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0.240n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 19: 2289-94 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.078
BindingDB Entry DOI: 10.7270/Q200030V
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM127481
PNG
(US8791131, 258)
Show SMILES C[C@@H](O)C(=O)N1CCC(CC1)n1c2c(cnc3ccc(nc23)-c2cnc3[nH]ncc3c2)n(C)c1=O |r|
Show InChI InChI=1S/C24H24N8O3/c1-13(33)23(34)31-7-5-16(6-8-31)32-21-19(30(2)24(32)35)12-25-18-4-3-17(28-20(18)21)14-9-15-11-27-29-22(15)26-10-14/h3-4,9-13,16,33H,5-8H2,1-2H3,(H,26,27,29)/t13-/m1/s1
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0.241 -54.9n/an/an/an/an/a7.525



Pfizer Inc.

US Patent


Assay Description
Compounds of the present invention were evaluated for potency against mTOR using an in vitro kinase assay. mTOR activity is measured in vitro by dete...


US Patent US8791131 (2014)


BindingDB Entry DOI: 10.7270/Q23B5XV8
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50428109
PNG
(CHEMBL2331668 | US8791131, 259)
Show SMILES CC(=O)N1CCC(CC1)n1c2c(cnc3ccc(nc23)-c2cnc3[nH]ncc3c2)n(C)c1=O
Show InChI InChI=1S/C23H22N8O2/c1-13(32)30-7-5-16(6-8-30)31-21-19(29(2)23(31)33)12-24-18-4-3-17(27-20(18)21)14-9-15-11-26-28-22(15)25-10-14/h3-4,9-12,16H,5-8H2,1-2H3,(H,25,26,28)
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0.243 -54.9n/an/an/an/an/a7.525



Pfizer Inc.

US Patent


Assay Description
Compounds of the present invention were evaluated for potency against mTOR using an in vitro kinase assay. mTOR activity is measured in vitro by dete...


US Patent US8791131 (2014)


BindingDB Entry DOI: 10.7270/Q23B5XV8
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM127468
PNG
(US8791131, 242)
Show SMILES CC(=O)N1CCC(CC1)n1c2c(cnc3ccc(nc23)-c2ccc(N)nc2)n(C)c1=O
Show InChI InChI=1S/C22H23N7O2/c1-13(30)28-9-7-15(8-10-28)29-21-18(27(2)22(29)31)12-24-17-5-4-16(26-20(17)21)14-3-6-19(23)25-11-14/h3-6,11-12,15H,7-10H2,1-2H3,(H2,23,25)
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0.252 -54.8n/an/an/an/an/a7.425



Pfizer Inc.

US Patent


Assay Description
Compounds of the present invention were evaluated for potency against PI3-Kalpha using an in vitro kinase assay. PI3-Kalpha activity is measured in v...


US Patent US8791131 (2014)


BindingDB Entry DOI: 10.7270/Q23B5XV8
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM127435
PNG
(US8791131, 209)
Show SMILES CN(C)c1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n(C4CCN(CC4)C(=O)C(C)(C)O)c3c2n1
Show InChI InChI=1S/C26H31N7O3/c1-26(2,36)24(34)32-12-10-17(11-13-32)33-23-20(31(5)25(33)35)15-27-19-8-7-18(29-22(19)23)16-6-9-21(28-14-16)30(3)4/h6-9,14-15,17,36H,10-13H2,1-5H3
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0.264 -54.7n/an/an/an/an/a7.425



Pfizer Inc.

US Patent


Assay Description
Compounds of the present invention were evaluated for potency against PI3-Kalpha using an in vitro kinase assay. PI3-Kalpha activity is measured in v...


US Patent US8791131 (2014)


BindingDB Entry DOI: 10.7270/Q23B5XV8
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM127455
PNG
(US8791131, 229)
Show SMILES Cn1c2cnc3ccc(nc3c2n([C@H]2CC[C@H](O)CC2)c1=O)-c1cnc(N)nc1 |r,wU:13.14,wD:16.18,(6.65,-1.53,;5.16,-1.13,;4.02,-2.16,;4.02,-3.7,;2.69,-4.47,;1.35,-3.7,;.02,-4.47,;-1.32,-3.7,;-1.32,-2.16,;.02,-1.39,;1.35,-2.16,;2.69,-1.39,;3.01,.12,;1.92,1.2,;.43,.81,;-.66,1.89,;-.26,3.38,;-1.35,4.47,;1.23,3.78,;2.31,2.69,;4.54,.28,;5.31,1.61,;-2.65,-1.39,;-2.65,.15,;-3.98,.92,;-5.32,.15,;-6.65,.92,;-5.32,-1.39,;-3.98,-2.16,)|
Show InChI InChI=1S/C20H21N7O2/c1-26-16-10-22-15-7-6-14(11-8-23-19(21)24-9-11)25-17(15)18(16)27(20(26)29)12-2-4-13(28)5-3-12/h6-10,12-13,28H,2-5H2,1H3,(H2,21,23,24)/t12-,13-
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0.273 -54.6n/an/an/an/an/a7.425



Pfizer Inc.

US Patent


Assay Description
Compounds of the present invention were evaluated for potency against PI3-Kalpha using an in vitro kinase assay. PI3-Kalpha activity is measured in v...


US Patent US8791131 (2014)


BindingDB Entry DOI: 10.7270/Q23B5XV8
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50241341
PNG
((-)-(5R)-4,5-Epoxy-3-hydroxy-9alpha-methylmorphina...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3CCC4=O)ccc5O |r|
Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,16,19H,3,5-8H2,1H3/t10-,11+,16-,17-/m0/s1
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0.280n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


Bioorg Med Chem Lett 19: 2289-94 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.078
BindingDB Entry DOI: 10.7270/Q200030V
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM127431
PNG
(US8791131, 205)
Show SMILES CN(C)c1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n(C4CCN(CC4)C(=O)C(C)(C)C)c3c2n1
Show InChI InChI=1S/C27H33N7O2/c1-27(2,3)25(35)33-13-11-18(12-14-33)34-24-21(32(6)26(34)36)16-28-20-9-8-19(30-23(20)24)17-7-10-22(29-15-17)31(4)5/h7-10,15-16,18H,11-14H2,1-6H3
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0.281 -54.5n/an/an/an/an/a7.425



Pfizer Inc.

US Patent


Assay Description
Compounds of the present invention were evaluated for potency against PI3-Kalpha using an in vitro kinase assay. PI3-Kalpha activity is measured in v...


US Patent US8791131 (2014)


BindingDB Entry DOI: 10.7270/Q23B5XV8
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM127485
PNG
(US8791131, 263)
Show SMILES CN1CCC(CC1)n1c2c(cnc3ccc(nc23)-c2cnc3[nH]ncc3c2)n(C)c1=O
Show InChI InChI=1S/C22H22N8O/c1-28-7-5-15(6-8-28)30-20-18(29(2)22(30)31)12-23-17-4-3-16(26-19(17)20)13-9-14-11-25-27-21(14)24-10-13/h3-4,9-12,15H,5-8H2,1-2H3,(H,24,25,27)
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0.282 -54.5n/an/an/an/an/a7.425



Pfizer Inc.

US Patent


Assay Description
Compounds of the present invention were evaluated for potency against PI3-Kalpha using an in vitro kinase assay. PI3-Kalpha activity is measured in v...


US Patent US8791131 (2014)


BindingDB Entry DOI: 10.7270/Q23B5XV8
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50278383
PNG
((1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CC4)CC[C@@]4(CCCC[C@@]34O)c2c1O |r,TLB:10:9:7.23.6:21|
Show InChI InChI=1S/C21H28N2O3/c22-19(25)15-6-5-14-11-16-21(26)8-2-1-7-20(21,17(14)18(15)24)9-10-23(16)12-13-3-4-13/h5-6,13,16,24,26H,1-4,7-12H2,(H2,22,25)/t16-,20+,21-/m1/s1
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0.290n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 19: 2289-94 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.078
BindingDB Entry DOI: 10.7270/Q200030V
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM127430
PNG
(US8791131, 204)
Show SMILES CN(C)c1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n(C4CCOCC4)c3c2n1
Show InChI InChI=1S/C22H24N6O2/c1-26(2)19-7-4-14(12-24-19)16-5-6-17-20(25-16)21-18(13-23-17)27(3)22(29)28(21)15-8-10-30-11-9-15/h4-7,12-13,15H,8-11H2,1-3H3
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0.298 -54.4n/an/an/an/an/a7.425



Pfizer Inc.

US Patent


Assay Description
Compounds of the present invention were evaluated for potency against PI3-Kalpha using an in vitro kinase assay. PI3-Kalpha activity is measured in v...


US Patent US8791131 (2014)


BindingDB Entry DOI: 10.7270/Q23B5XV8
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM127468
PNG
(US8791131, 242)
Show SMILES CC(=O)N1CCC(CC1)n1c2c(cnc3ccc(nc23)-c2ccc(N)nc2)n(C)c1=O
Show InChI InChI=1S/C22H23N7O2/c1-13(30)28-9-7-15(8-10-28)29-21-18(27(2)22(29)31)12-24-17-5-4-16(26-20(17)21)14-3-6-19(23)25-11-14/h3-6,11-12,15H,7-10H2,1-2H3,(H2,23,25)
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0.299 -54.4n/an/an/an/an/a7.525



Pfizer Inc.

US Patent


Assay Description
Compounds of the present invention were evaluated for potency against mTOR using an in vitro kinase assay. mTOR activity is measured in vitro by dete...


US Patent US8791131 (2014)


BindingDB Entry DOI: 10.7270/Q23B5XV8
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50278386
PNG
((1S,9R,10R)-3-hydroxy-17-methyl-13-oxo-17-azatetra...)
Show SMILES CN1CC[C@]23CC(=O)CC[C@H]2[C@H]1Cc1ccc(C(N)=O)c(O)c31 |r,TLB:0:1:12.22.13:10|
Show InChI InChI=1S/C18H22N2O3/c1-20-7-6-18-9-11(21)3-5-13(18)14(20)8-10-2-4-12(17(19)23)16(22)15(10)18/h2,4,13-14,22H,3,5-9H2,1H3,(H2,19,23)/t13-,14+,18-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 19: 2289-94 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.078
BindingDB Entry DOI: 10.7270/Q200030V
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50278437
PNG
((1S,2S,13R,21R)-22-(cyclopropylmethyl)-2-hydroxy-1...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2ccccc2c1C[C@@]35O |r|
Show InChI InChI=1S/C27H27N3O3/c28-25(31)17-8-7-15-11-20-27(32)12-18-16-3-1-2-4-19(16)29-22(18)24-26(27,21(15)23(17)33-24)9-10-30(20)13-14-5-6-14/h1-4,7-8,14,20,24,29,32H,5-6,9-13H2,(H2,28,31)/t20-,24+,26+,27-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting


Bioorg Med Chem Lett 19: 2289-94 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.078
BindingDB Entry DOI: 10.7270/Q200030V
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM127411
PNG
(US8791131, 180)
Show SMILES Cc1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n(C4CCN(CC4)C(=O)CN)c3c2n1
Show InChI InChI=1S/C23H25N7O2/c1-14-3-4-15(12-25-14)17-5-6-18-21(27-17)22-19(13-26-18)28(2)23(32)30(22)16-7-9-29(10-8-16)20(31)11-24/h3-6,12-13,16H,7-11,24H2,1-2H3
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US Patent
0.320 -54.2n/an/an/an/an/a7.425



Pfizer Inc.

US Patent


Assay Description
Compounds of the present invention were evaluated for potency against PI3-Kalpha using an in vitro kinase assay. PI3-Kalpha activity is measured in v...


US Patent US8791131 (2014)


BindingDB Entry DOI: 10.7270/Q23B5XV8
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM127484
PNG
(US8791131, 262)
Show SMILES Cn1c2cnc3ccc(nc3c2n(C2CCN(CC2)C(=O)CO)c1=O)-c1cnc2[nH]ncc2c1
Show InChI InChI=1S/C23H22N8O3/c1-29-18-11-24-17-3-2-16(13-8-14-10-26-28-22(14)25-9-13)27-20(17)21(18)31(23(29)34)15-4-6-30(7-5-15)19(33)12-32/h2-3,8-11,15,32H,4-7,12H2,1H3,(H,25,26,28)
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0.320 -54.2n/an/an/an/an/a7.425



Pfizer Inc.

US Patent


Assay Description
Compounds of the present invention were evaluated for potency against PI3-Kalpha using an in vitro kinase assay. PI3-Kalpha activity is measured in v...


US Patent US8791131 (2014)


BindingDB Entry DOI: 10.7270/Q23B5XV8
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM127482
PNG
(US8791131, 260)
Show SMILES COCC(=O)N1CCC(CC1)n1c2c(cnc3ccc(nc23)-c2cnc3[nH]ncc3c2)n(C)c1=O
Show InChI InChI=1S/C24H24N8O3/c1-30-19-12-25-18-4-3-17(14-9-15-11-27-29-23(15)26-10-14)28-21(18)22(19)32(24(30)34)16-5-7-31(8-6-16)20(33)13-35-2/h3-4,9-12,16H,5-8,13H2,1-2H3,(H,26,27,29)
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0.323 -54.2n/an/an/an/an/a7.525



Pfizer Inc.

US Patent


Assay Description
Compounds of the present invention were evaluated for potency against mTOR using an in vitro kinase assay. mTOR activity is measured in vitro by dete...


US Patent US8791131 (2014)


BindingDB Entry DOI: 10.7270/Q23B5XV8
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM127455
PNG
(US8791131, 229)
Show SMILES Cn1c2cnc3ccc(nc3c2n([C@H]2CC[C@H](O)CC2)c1=O)-c1cnc(N)nc1 |r,wU:13.14,wD:16.18,(6.65,-1.53,;5.16,-1.13,;4.02,-2.16,;4.02,-3.7,;2.69,-4.47,;1.35,-3.7,;.02,-4.47,;-1.32,-3.7,;-1.32,-2.16,;.02,-1.39,;1.35,-2.16,;2.69,-1.39,;3.01,.12,;1.92,1.2,;.43,.81,;-.66,1.89,;-.26,3.38,;-1.35,4.47,;1.23,3.78,;2.31,2.69,;4.54,.28,;5.31,1.61,;-2.65,-1.39,;-2.65,.15,;-3.98,.92,;-5.32,.15,;-6.65,.92,;-5.32,-1.39,;-3.98,-2.16,)|
Show InChI InChI=1S/C20H21N7O2/c1-26-16-10-22-15-7-6-14(11-8-23-19(21)24-9-11)25-17(15)18(16)27(20(26)29)12-2-4-13(28)5-3-12/h6-10,12-13,28H,2-5H2,1H3,(H2,21,23,24)/t12-,13-
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0.330 -54.1n/an/an/an/an/a7.525



Pfizer Inc.

US Patent


Assay Description
Compounds of the present invention were evaluated for potency against mTOR using an in vitro kinase assay. mTOR activity is measured in vitro by dete...


US Patent US8791131 (2014)


BindingDB Entry DOI: 10.7270/Q23B5XV8
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM127377
PNG
(US8791131, 139)
Show SMILES COc1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n(C4CCN(CC(N)=O)CC4)c3c2n1
Show InChI InChI=1S/C23H25N7O3/c1-28-18-12-25-17-5-4-16(14-3-6-20(33-2)26-11-14)27-21(17)22(18)30(23(28)32)15-7-9-29(10-8-15)13-19(24)31/h3-6,11-12,15H,7-10,13H2,1-2H3,(H2,24,31)
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0.339 -54.1n/an/an/an/an/a7.425



Pfizer Inc.

US Patent


Assay Description
Compounds of the present invention were evaluated for potency against PI3-Kalpha using an in vitro kinase assay. PI3-Kalpha activity is measured in v...


US Patent US8791131 (2014)


BindingDB Entry DOI: 10.7270/Q23B5XV8
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50278263
PNG
((1R,9R,10S,13R)-17-(cyclobutylmethyl)-3,10,13-trih...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CCC4)CC[C@@]4(C[C@H](O)CC[C@@]34O)c2c1O |r|
Show InChI InChI=1S/C22H30N2O4/c23-20(27)16-5-4-14-10-17-22(28)7-6-15(25)11-21(22,18(14)19(16)26)8-9-24(17)12-13-2-1-3-13/h4-5,13,15,17,25-26,28H,1-3,6-12H2,(H2,23,27)/t15-,17-,21-,22-/m1/s1
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0.340n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 19: 2289-94 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.078
BindingDB Entry DOI: 10.7270/Q200030V
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM127489
PNG
(US8791131, 267)
Show SMILES Cn1c2cnc3ccc(nc3c2n([C@H]2CC[C@H](O)CC2)c1=O)-c1ccc2[nH]ncc2c1 |r,wU:13.14,wD:16.18,(7.27,-2.02,;5.78,-1.62,;4.64,-2.65,;4.64,-4.19,;3.31,-4.96,;1.97,-4.19,;.64,-4.96,;-.69,-4.19,;-.69,-2.65,;.64,-1.88,;1.97,-2.65,;3.31,-1.88,;3.63,-.37,;2.86,.96,;1.32,.96,;.55,2.29,;1.32,3.63,;.55,4.96,;2.86,3.63,;3.63,2.29,;5.16,-.21,;5.93,1.12,;-2.23,-2.65,;-2.23,-4.19,;-3.57,-4.96,;-4.9,-4.19,;-6.37,-4.67,;-7.27,-3.42,;-6.37,-2.17,;-4.9,-2.65,;-3.57,-1.88,)|
Show InChI InChI=1S/C23H22N6O2/c1-28-20-12-24-19-9-8-17(13-2-7-18-14(10-13)11-25-27-18)26-21(19)22(20)29(23(28)31)15-3-5-16(30)6-4-15/h2,7-12,15-16,30H,3-6H2,1H3,(H,25,27)/t15-,16-
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0.359 -53.9n/an/an/an/an/a7.525



Pfizer Inc.

US Patent


Assay Description
Compounds of the present invention were evaluated for potency against mTOR using an in vitro kinase assay. mTOR activity is measured in vitro by dete...


US Patent US8791131 (2014)


BindingDB Entry DOI: 10.7270/Q23B5XV8
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM127490
PNG
(US8791131, 268)
Show SMILES Cn1c2cnc3ccc(nc3c2n([C@H]2CC[C@H](O)CC2)c1=O)-c1cnc2[nH]ncc2c1 |r,wU:13.14,wD:16.18,(7.27,-2.02,;5.78,-1.62,;4.64,-2.65,;4.64,-4.19,;3.31,-4.96,;1.97,-4.19,;.64,-4.96,;-.69,-4.19,;-.69,-2.65,;.64,-1.88,;1.97,-2.65,;3.31,-1.88,;3.63,-.37,;2.86,.96,;1.32,.96,;.55,2.29,;1.32,3.63,;.55,4.96,;2.86,3.63,;3.63,2.29,;5.16,-.21,;5.93,1.12,;-2.23,-2.65,;-2.23,-4.19,;-3.57,-4.96,;-4.9,-4.19,;-6.37,-4.67,;-7.27,-3.42,;-6.37,-2.17,;-4.9,-2.65,;-3.57,-1.88,)|
Show InChI InChI=1S/C22H21N7O2/c1-28-18-11-23-17-7-6-16(12-8-13-10-25-27-21(13)24-9-12)26-19(17)20(18)29(22(28)31)14-2-4-15(30)5-3-14/h6-11,14-15,30H,2-5H2,1H3,(H,24,25,27)/t14-,15-
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0.366 -53.9n/an/an/an/an/a7.425



Pfizer Inc.

US Patent


Assay Description
Compounds of the present invention were evaluated for potency against PI3-Kalpha using an in vitro kinase assay. PI3-Kalpha activity is measured in v...


US Patent US8791131 (2014)


BindingDB Entry DOI: 10.7270/Q23B5XV8
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50428111
PNG
(CHEMBL2331666 | US8791131, 153)
Show SMILES COCC(=O)N1CCC(CC1)n1c2c(cnc3ccc(nc23)-c2ccc(C)nc2)n(C)c1=O
Show InChI InChI=1S/C24H26N6O3/c1-15-4-5-16(12-25-15)18-6-7-19-22(27-18)23-20(13-26-19)28(2)24(32)30(23)17-8-10-29(11-9-17)21(31)14-33-3/h4-7,12-13,17H,8-11,14H2,1-3H3
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0.377 -53.8n/an/an/an/an/a7.525



Pfizer Inc.

US Patent


Assay Description
Compounds of the present invention were evaluated for potency against mTOR using an in vitro kinase assay. mTOR activity is measured in vitro by dete...


US Patent US8791131 (2014)


BindingDB Entry DOI: 10.7270/Q23B5XV8
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM127421
PNG
(US8791131, 195)
Show SMILES CN(C)c1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n(C4CCN(CC4)C(C)=O)c3c2n1
Show InChI InChI=1S/C24H27N7O2/c1-15(32)30-11-9-17(10-12-30)31-23-20(29(4)24(31)33)14-25-19-7-6-18(27-22(19)23)16-5-8-21(26-13-16)28(2)3/h5-8,13-14,17H,9-12H2,1-4H3
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0.391 -53.7n/an/an/an/an/a7.425



Pfizer Inc.

US Patent


Assay Description
Compounds of the present invention were evaluated for potency against PI3-Kalpha using an in vitro kinase assay. PI3-Kalpha activity is measured in v...


US Patent US8791131 (2014)


BindingDB Entry DOI: 10.7270/Q23B5XV8
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM127440
PNG
(US8791131, 214)
Show SMILES C[C@@H](O)C(=O)N1CCC(CC1)n1c2c(cnc3ccc(nc23)-c2ccc(nc2)N(C)C)n(C)c1=O |r|
Show InChI InChI=1S/C25H29N7O3/c1-15(33)24(34)31-11-9-17(10-12-31)32-23-20(30(4)25(32)35)14-26-19-7-6-18(28-22(19)23)16-5-8-21(27-13-16)29(2)3/h5-8,13-15,17,33H,9-12H2,1-4H3/t15-/m1/s1
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0.397 -53.7n/an/an/an/an/a7.425



Pfizer Inc.

US Patent


Assay Description
Compounds of the present invention were evaluated for potency against PI3-Kalpha using an in vitro kinase assay. PI3-Kalpha activity is measured in v...


US Patent US8791131 (2014)


BindingDB Entry DOI: 10.7270/Q23B5XV8
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM127462
PNG
(US8791131, 236)
Show SMILES Cn1c2cnc3ccc(nc3c2n([C@H]2CC[C@H](O)CC2)c1=O)-c1cccc2[nH]ccc12 |r,wU:13.14,wD:16.18,(6.56,-1.53,;5.07,-1.13,;3.92,-2.16,;3.92,-3.7,;2.59,-4.47,;1.26,-3.7,;-.08,-4.47,;-1.41,-3.7,;-1.41,-2.16,;-.08,-1.39,;1.26,-2.16,;2.59,-1.39,;2.91,.12,;1.82,1.2,;.33,.81,;-.75,1.89,;-.36,3.38,;-1.45,4.47,;1.13,3.78,;2.22,2.69,;4.44,.28,;5.21,1.61,;-2.74,-1.39,;-2.74,.15,;-4.08,.92,;-5.41,.15,;-5.41,-1.39,;-6.56,-2.42,;-5.93,-3.83,;-4.4,-3.67,;-4.08,-2.16,)|
Show InChI InChI=1S/C24H23N5O2/c1-28-21-13-26-20-10-9-19(16-3-2-4-18-17(16)11-12-25-18)27-22(20)23(21)29(24(28)31)14-5-7-15(30)8-6-14/h2-4,9-15,25,30H,5-8H2,1H3/t14-,15-
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0.404 -53.6n/an/an/an/an/a7.525



Pfizer Inc.

US Patent


Assay Description
Compounds of the present invention were evaluated for potency against mTOR using an in vitro kinase assay. mTOR activity is measured in vitro by dete...


US Patent US8791131 (2014)


BindingDB Entry DOI: 10.7270/Q23B5XV8
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM127464
PNG
(US8791131, 238)
Show SMILES C[C@H](CO)n1c2c(cnc3ccc(nc23)-c2c[nH]c3nncc3c2)n(C)c1=O |r|
Show InChI InChI=1S/C19H18N7O2/c1-10(9-27)26-17-15(25(2)19(26)28)8-20-14-4-3-13(23-16(14)17)11-5-12-7-22-24-18(12)21-6-11/h3-8,10,21,24,27H,9H2,1-2H3/t10-/m1/s1
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0.438 -53.4n/an/an/an/an/a7.425



Pfizer Inc.

US Patent


Assay Description
Compounds of the present invention were evaluated for potency against PI3-Kalpha using an in vitro kinase assay. PI3-Kalpha activity is measured in v...


US Patent US8791131 (2014)


BindingDB Entry DOI: 10.7270/Q23B5XV8
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM127423
PNG
(US8791131, 197)
Show SMILES CN(C)c1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n(C4CCN(CC4)C(N)=O)c3c2n1
Show InChI InChI=1S/C23H26N8O2/c1-28(2)19-7-4-14(12-26-19)16-5-6-17-20(27-16)21-18(13-25-17)29(3)23(33)31(21)15-8-10-30(11-9-15)22(24)32/h4-7,12-13,15H,8-11H2,1-3H3,(H2,24,32)
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0.444 -53.4n/an/an/an/an/a7.525



Pfizer Inc.

US Patent


Assay Description
Compounds of the present invention were evaluated for potency against mTOR using an in vitro kinase assay. mTOR activity is measured in vitro by dete...


US Patent US8791131 (2014)


BindingDB Entry DOI: 10.7270/Q23B5XV8
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50278212
PNG
((1S,5R,13R,14S,17S)-4-(cyclobutylmethyl)-14,17-dih...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CCC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](O)CC[C@@]35O |r|
Show InChI InChI=1S/C22H28N2O4/c23-20(26)14-5-4-13-10-16-22(27)7-6-15(25)19-21(22,17(13)18(14)28-19)8-9-24(16)11-12-2-1-3-12/h4-5,12,15-16,19,25,27H,1-3,6-11H2,(H2,23,26)/t15-,16+,19-,21-,22+/m0/s1
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Article
PubMed
0.460n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 19: 2289-94 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.078
BindingDB Entry DOI: 10.7270/Q200030V
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50428115
PNG
(CHEMBL2331661 | US8791131, 136)
Show SMILES COc1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n(C4CCN(CC4)C(C)=O)c3c2n1
Show InChI InChI=1S/C23H24N6O3/c1-14(30)28-10-8-16(9-11-28)29-22-19(27(2)23(29)31)13-24-18-6-5-17(26-21(18)22)15-4-7-20(32-3)25-12-15/h4-7,12-13,16H,8-11H2,1-3H3
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US Patent
0.478 -53.2n/an/an/an/an/a7.425



Pfizer Inc.

US Patent


Assay Description
Compounds of the present invention were evaluated for potency against PI3-Kalpha using an in vitro kinase assay. PI3-Kalpha activity is measured in v...


US Patent US8791131 (2014)


BindingDB Entry DOI: 10.7270/Q23B5XV8
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50428118
PNG
(CHEMBL2331659 | US8791131, 134)
Show SMILES COc1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n([C@H]4CC[C@H](O)CC4)c3c2n1 |r,wU:20.20,wD:23.24,(32.03,-7.87,;33.36,-7.1,;34.69,-7.87,;34.69,-9.41,;36.03,-10.18,;37.36,-9.41,;37.36,-7.86,;36.02,-7.1,;38.7,-10.18,;38.69,-11.72,;40.02,-12.49,;41.35,-11.71,;42.69,-12.48,;44.03,-11.7,;44.01,-10.15,;45.14,-9.12,;46.65,-9.43,;44.51,-7.72,;45.28,-6.39,;42.99,-7.89,;42.18,-6.59,;40.64,-6.65,;39.83,-5.35,;40.55,-3.98,;39.73,-2.68,;42.09,-3.93,;42.9,-5.23,;42.68,-9.39,;41.35,-10.17,;40.02,-9.41,)|
Show InChI InChI=1S/C22H23N5O3/c1-26-18-12-23-17-9-8-16(13-3-10-19(30-2)24-11-13)25-20(17)21(18)27(22(26)29)14-4-6-15(28)7-5-14/h3,8-12,14-15,28H,4-7H2,1-2H3/t14-,15-
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US Patent
0.5 -53.1n/an/an/an/an/a7.425



Pfizer Inc.

US Patent


Assay Description
Compounds of the present invention were evaluated for potency against PI3-Kalpha using an in vitro kinase assay. PI3-Kalpha activity is measured in v...


US Patent US8791131 (2014)


BindingDB Entry DOI: 10.7270/Q23B5XV8
More data for this
Ligand-Target Pair
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