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Compile Data Set for Download or QSAR

Found 42 hits with Last Name = 'lian' and Initial = 'jf'   
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
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM50160305
PNG
(CHEMBL3786632)
Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Cn1nnc(I)c1CNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O)C(O)=O
Show InChI InChI=1/C23H28IN9O12/c24-20-17(10-26-13-5-4-12(32(42)43)9-16(13)33(44)45)31(30-29-20)11-18(34)25-8-2-1-3-14(21(37)38)27-23(41)28-15(22(39)40)6-7-19(35)36/h4-5,9,14-15,26H,1-3,6-8,10-11H2,(H,25,34)(H,35,36)(H,37,38)(H,39,40)(H2,27,28,41)/t14-,15-/s2
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n/an/a 3n/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Displacement of [125I]23 from PSMA in human LNCAP cells


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50297675
PNG
(CHEMBL551148 | N-(4-fluorobenzyl)-4-(4-(methylsulf...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(nc(NCc2ccc(F)cc2)n1)C(F)(F)F
Show InChI InChI=1S/C19H15F4N3O2S/c1-29(27,28)15-8-4-13(5-9-15)16-10-17(19(21,22)23)26-18(25-16)24-11-12-2-6-14(20)7-3-12/h2-10H,11H2,1H3,(H,24,25,26)
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n/an/a 7n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of recombinant human COX-2 preincubated for 5 mins followed by addition of arachidonic acid as substrate measured after 2 mins by fluoresc...


Citation and Details
More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM50108116
PNG
(CHEMBL3601923)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1)-c1ccc2nc(NC(=O)NC3CC3)nn2c1
Show InChI InChI=1S/C22H20FN7O4S/c1-34-20-18(29-35(32,33)17-7-3-15(23)4-8-17)10-14(11-24-20)13-2-9-19-26-21(28-30(19)12-13)27-22(31)25-16-5-6-16/h2-4,7-12,16,29H,5-6H2,1H3,(H2,25,27,28,31)
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n/an/a 7n/an/an/an/an/an/a



Xi'an Jiaotong University

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) assessed as reduction of ATP level after 40 mins by luciferase based luminescence assay


Citation and Details
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM220398
PNG
(US9296708, 4, ARM-P4)
Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCn1cc(COCCOCCOCCOCCNc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)nn1)C(O)=O)C(O)=O
Show InChI InChI=1S/C29H42N8O15/c38-26(39)7-6-24(28(42)43)32-29(44)31-23(27(40)41)3-1-2-9-35-18-20(33-34-35)19-52-16-15-51-14-13-50-12-11-49-10-8-30-22-5-4-21(36(45)46)17-25(22)37(47)48/h4-5,17-18,23-24,30H,1-3,6-16,19H2,(H,38,39)(H,40,41)(H,42,43)(H2,31,32,44)/t23-,24-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Displacement of [125I]23 from PSMA in human LNCAP cells


Citation and Details
More data for this
Ligand-Target Pair
PI3-kinase subunit delta


(Homo sapiens (human))
BDBM50108117
PNG
(CHEMBL3601925)
Show SMILES CCN(CC)CCNC(=O)Nc1nc2ccc(cn2n1)-c1cnc(OC)c(NS(=O)(=O)c2ccc(F)cc2)c1
Show InChI InChI=1S/C25H29FN8O4S/c1-4-33(5-2)13-12-27-25(35)30-24-29-22-11-6-17(16-34(22)31-24)18-14-21(23(38-3)28-15-18)32-39(36,37)20-9-7-19(26)8-10-20/h6-11,14-16,32H,4-5,12-13H2,1-3H3,(H2,27,30,31,35)
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n/an/a 12n/an/an/an/an/an/a



Xi'an Jiaotong University

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) assessed as reduction of ATP level after 40 mins by luciferase based luminescence assay


Citation and Details
More data for this
Ligand-Target Pair
PI3-kinase subunit gamma


(Homo sapiens (human))
BDBM50108116
PNG
(CHEMBL3601923)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1)-c1ccc2nc(NC(=O)NC3CC3)nn2c1
Show InChI InChI=1S/C22H20FN7O4S/c1-34-20-18(29-35(32,33)17-7-3-15(23)4-8-17)10-14(11-24-20)13-2-9-19-26-21(28-30(19)12-13)27-22(31)25-16-5-6-16/h2-4,7-12,16,29H,5-6H2,1H3,(H2,25,27,28,31)
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n/an/a 14n/an/an/an/an/an/a



Xi'an Jiaotong University

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin) assessed as reduction of ATP level after 40 mins by luciferase based luminescence assay


Citation and Details
More data for this
Ligand-Target Pair
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM50108117
PNG
(CHEMBL3601925)
Show SMILES CCN(CC)CCNC(=O)Nc1nc2ccc(cn2n1)-c1cnc(OC)c(NS(=O)(=O)c2ccc(F)cc2)c1
Show InChI InChI=1S/C25H29FN8O4S/c1-4-33(5-2)13-12-27-25(35)30-24-29-22-11-6-17(16-34(22)31-24)18-14-21(23(38-3)28-15-18)32-39(36,37)20-9-7-19(26)8-10-20/h6-11,14-16,32H,4-5,12-13H2,1-3H3,(H2,27,30,31,35)
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n/an/a 14n/an/an/an/an/an/a



Xi'an Jiaotong University

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) assessed as reduction of ATP level after 40 mins by luciferase based luminescence assay


Citation and Details
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM50160294
PNG
(CHEMBL3785709)
Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Cn1nnc(COCCOCCOCCOCCOCCOCCOCCOCCNc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)c1I)C(O)=O)C(O)=O
Show InChI InChI=1/C39H60IN9O20/c40-36-32(45-46-47(36)26-34(50)42-8-2-1-3-30(37(53)54)43-39(57)44-31(38(55)56)6-7-35(51)52)27-69-24-23-68-22-21-67-20-19-66-18-17-65-16-15-64-14-13-63-12-11-62-10-9-41-29-5-4-28(48(58)59)25-33(29)49(60)61/h4-5,25,30-31,41H,1-3,6-24,26-27H2,(H,42,50)(H,51,52)(H,53,54)(H,55,56)(H2,43,44,57)/t30-,31-/s2
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n/an/a 14n/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Displacement of [125I]23 from PSMA in human LNCAP cells


Citation and Details
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM50160293
PNG
(CHEMBL3786463)
Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Cn1nnc(COCCOCCOCCOCCNc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)c1I)C(O)=O)C(O)=O
Show InChI InChI=1/C31H44IN9O16/c32-28-24(19-57-16-15-56-14-13-55-12-11-54-10-9-33-21-5-4-20(40(50)51)17-25(21)41(52)53)37-38-39(28)18-26(42)34-8-2-1-3-22(29(45)46)35-31(49)36-23(30(47)48)6-7-27(43)44/h4-5,17,22-23,33H,1-3,6-16,18-19H2,(H,34,42)(H,43,44)(H,45,46)(H,47,48)(H2,35,36,49)/t22-,23-/s2
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n/an/a 15n/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Displacement of [125I]23 from PSMA in human LNCAP cells


Citation and Details
More data for this
Ligand-Target Pair
PI3-kinase subunit delta


(Homo sapiens (human))
BDBM50108116
PNG
(CHEMBL3601923)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1)-c1ccc2nc(NC(=O)NC3CC3)nn2c1
Show InChI InChI=1S/C22H20FN7O4S/c1-34-20-18(29-35(32,33)17-7-3-15(23)4-8-17)10-14(11-24-20)13-2-9-19-26-21(28-30(19)12-13)27-22(31)25-16-5-6-16/h2-4,7-12,16,29H,5-6H2,1H3,(H2,25,27,28,31)
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n/an/a 16n/an/an/an/an/an/a



Xi'an Jiaotong University

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) assessed as reduction of ATP level after 40 mins by luciferase based luminescence assay


Citation and Details
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM50160295
PNG
(CHEMBL3785786)
Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Cn1nnc(I)c1COCCOCCOCCOCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O)C(O)=O
Show InChI InChI=1/C31H44IN9O16/c32-28-25(19-57-16-15-56-14-13-55-12-11-54-10-9-33-21-5-4-20(40(50)51)17-24(21)41(52)53)39(38-37-28)18-26(42)34-8-2-1-3-22(29(45)46)35-31(49)36-23(30(47)48)6-7-27(43)44/h4-5,17,22-23,33H,1-3,6-16,18-19H2,(H,34,42)(H,43,44)(H,45,46)(H,47,48)(H2,35,36,49)/t22-,23-/s2
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n/an/a 19n/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Displacement of [125I]23 from PSMA in human LNCAP cells


Citation and Details
More data for this
Ligand-Target Pair
PI3-kinase subunit gamma


(Homo sapiens (human))
BDBM50108117
PNG
(CHEMBL3601925)
Show SMILES CCN(CC)CCNC(=O)Nc1nc2ccc(cn2n1)-c1cnc(OC)c(NS(=O)(=O)c2ccc(F)cc2)c1
Show InChI InChI=1S/C25H29FN8O4S/c1-4-33(5-2)13-12-27-25(35)30-24-29-22-11-6-17(16-34(22)31-24)18-14-21(23(38-3)28-15-18)32-39(36,37)20-9-7-19(26)8-10-20/h6-11,14-16,32H,4-5,12-13H2,1-3H3,(H2,27,30,31,35)
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n/an/a 22n/an/an/an/an/an/a



Xi'an Jiaotong University

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin) assessed as reduction of ATP level after 40 mins by luciferase based luminescence assay


Citation and Details
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM220400
PNG
(US9296708, 6, ARM-P8)
Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCn1cc(COCCOCCOCCOCCOCCOCCOCCOCCNc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)nn1)C(O)=O)C(O)=O
Show InChI InChI=1S/C37H58N8O19/c46-34(47)7-6-32(36(50)51)40-37(52)39-31(35(48)49)3-1-2-9-43-26-28(41-42-43)27-64-24-23-63-22-21-62-20-19-61-18-17-60-16-15-59-14-13-58-12-11-57-10-8-38-30-5-4-29(44(53)54)25-33(30)45(55)56/h4-5,25-26,31-32,38H,1-3,6-24,27H2,(H,46,47)(H,48,49)(H,50,51)(H2,39,40,52)/t31-,32-/m0/s1
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n/an/a 23n/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Displacement of [125I]23 from PSMA in human LNCAP cells


Citation and Details
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM50160292
PNG
(CHEMBL3785826)
Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCn1nnc(COCCOCCOCCOCCOCCOCCOCCOCCNc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)c1I)C(O)=O)C(O)=O
Show InChI InChI=1/C37H57IN8O19/c38-34-31(42-43-44(34)9-2-1-3-29(35(49)50)40-37(53)41-30(36(51)52)6-7-33(47)48)26-65-24-23-64-22-21-63-20-19-62-18-17-61-16-15-60-14-13-59-12-11-58-10-8-39-28-5-4-27(45(54)55)25-32(28)46(56)57/h4-5,25,29-30,39H,1-3,6-24,26H2,(H,47,48)(H,49,50)(H,51,52)(H2,40,41,53)/t29-,30-/s2
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n/an/a 24n/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Displacement of [125I]23 from PSMA in human LNCAP cells


Citation and Details
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM50160291
PNG
(CHEMBL3786511)
Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCn1nnc(COCCOCCOCCOCCNc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)c1I)C(O)=O)C(O)=O
Show InChI InChI=1/C29H41IN8O15/c30-26-23(34-35-36(26)9-2-1-3-21(27(41)42)32-29(45)33-22(28(43)44)6-7-25(39)40)18-53-16-15-52-14-13-51-12-11-50-10-8-31-20-5-4-19(37(46)47)17-24(20)38(48)49/h4-5,17,21-22,31H,1-3,6-16,18H2,(H,39,40)(H,41,42)(H,43,44)(H2,32,33,45)/t21-,22-/s2
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n/an/a 30n/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Displacement of [125I]23 from PSMA in human LNCAP cells


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM11639
PNG
(4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyraz...)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
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n/an/a 40n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of COX-2 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (human))
BDBM11639
PNG
(4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyraz...)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
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n/an/a 40n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of recombinant human COX-2 preincubated for 5 mins followed by addition of arachidonic acid as substrate measured after 2 mins by fluoresc...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
PI3-kinase subunit beta


(Homo sapiens (human))
BDBM50108117
PNG
(CHEMBL3601925)
Show SMILES CCN(CC)CCNC(=O)Nc1nc2ccc(cn2n1)-c1cnc(OC)c(NS(=O)(=O)c2ccc(F)cc2)c1
Show InChI InChI=1S/C25H29FN8O4S/c1-4-33(5-2)13-12-27-25(35)30-24-29-22-11-6-17(16-34(22)31-24)18-14-21(23(38-3)28-15-18)32-39(36,37)20-9-7-19(26)8-10-20/h6-11,14-16,32H,4-5,12-13H2,1-3H3,(H2,27,30,31,35)
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n/an/a 41n/an/an/an/an/an/a



Xi'an Jiaotong University

Curated by ChEMBL


Assay Description
Inhibition of PI3Kbeta (unknown origin) assessed as reduction of ATP level after 40 mins by luciferase based luminescence assay


Citation and Details
More data for this
Ligand-Target Pair
PI3-kinase subunit beta


(Homo sapiens (human))
BDBM50108116
PNG
(CHEMBL3601923)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1)-c1ccc2nc(NC(=O)NC3CC3)nn2c1
Show InChI InChI=1S/C22H20FN7O4S/c1-34-20-18(29-35(32,33)17-7-3-15(23)4-8-17)10-14(11-24-20)13-2-9-19-26-21(28-30(19)12-13)27-22(31)25-16-5-6-16/h2-4,7-12,16,29H,5-6H2,1H3,(H2,25,27,28,31)
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n/an/a 47n/an/an/an/an/an/a



Xi'an Jiaotong University

Curated by ChEMBL


Assay Description
Inhibition of PI3Kbeta (unknown origin) assessed as reduction of ATP level after 40 mins by luciferase based luminescence assay


Citation and Details
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM17659
PNG
((R,S)-2-phosphonomethylpentanedioic acid | 2-(phos...)
Show SMILES OC(=O)CCC(CP(O)(O)=O)C(O)=O
Show InChI InChI=1S/C6H11O7P/c7-5(8)2-1-4(6(9)10)3-14(11,12)13/h4H,1-3H2,(H,7,8)(H,9,10)(H2,11,12,13)
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n/an/a 52n/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Displacement of [125I]23 from PSMA in human LNCAP cells


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
PI3-kinase subunit alpha


(Homo sapiens (human))
BDBM92862
PNG
(US9284315, BEZ-235 | mTOR Inhibitor, BEZ235)
Show SMILES Cn1c2cnc3ccc(cc3c2n(-c2ccc(cc2)C(C)(C)C#N)c1=O)-c1cnc2ccccc2c1
Show InChI InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3
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n/an/a 54n/an/an/an/an/an/a



Xi'an Jiaotong University

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) assessed as reduction of ATP level after 40 mins by luciferase based luminescence assay


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50207446
PNG
(2-(2-(2-chloro-6-fluorophenylamino)-5-methylphenyl...)
Show SMILES Cc1ccc(Nc2c(F)cccc2Cl)c(CC(O)=O)c1
Show InChI InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)
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n/an/a 60n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of COX-2 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase mTOR


(Homo sapiens (human))
BDBM92862
PNG
(US9284315, BEZ-235 | mTOR Inhibitor, BEZ235)
Show SMILES Cn1c2cnc3ccc(cc3c2n(-c2ccc(cc2)C(C)(C)C#N)c1=O)-c1cnc2ccccc2c1
Show InChI InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3
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n/an/a 89n/an/an/an/an/an/a



Xi'an Jiaotong University

Curated by ChEMBL


Assay Description
Inhibition of mTOR (unknown origin) assessed as reduction of ATP level after 40 mins by luciferase based luminescence assay


Citation and Details
More data for this
Ligand-Target Pair
PI3-kinase subunit gamma


(Homo sapiens (human))
BDBM92862
PNG
(US9284315, BEZ-235 | mTOR Inhibitor, BEZ235)
Show SMILES Cn1c2cnc3ccc(cc3c2n(-c2ccc(cc2)C(C)(C)C#N)c1=O)-c1cnc2ccccc2c1
Show InChI InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3
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n/an/a 95n/an/an/an/an/an/a



Xi'an Jiaotong University

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (unknown origin) assessed as reduction of ATP level after 40 mins by luciferase based luminescence assay


Citation and Details
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM50160296
PNG
(CHEMBL3786678)
Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Cn1nnc(I)c1COCCOCCOCCOCCOCCOCCOCCOCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O)C(O)=O
Show InChI InChI=1/C39H60IN9O20/c40-36-33(47(46-45-36)26-34(50)42-8-2-1-3-30(37(53)54)43-39(57)44-31(38(55)56)6-7-35(51)52)27-69-24-23-68-22-21-67-20-19-66-18-17-65-16-15-64-14-13-63-12-11-62-10-9-41-29-5-4-28(48(58)59)25-32(29)49(60)61/h4-5,25,30-31,41H,1-3,6-24,26-27H2,(H,42,50)(H,51,52)(H,53,54)(H,55,56)(H2,43,44,57)/t30-,31-/s2
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n/an/a 98n/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Displacement of [125I]23 from PSMA in human LNCAP cells


Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (human))
BDBM50108117
PNG
(CHEMBL3601925)
Show SMILES CCN(CC)CCNC(=O)Nc1nc2ccc(cn2n1)-c1cnc(OC)c(NS(=O)(=O)c2ccc(F)cc2)c1
Show InChI InChI=1S/C25H29FN8O4S/c1-4-33(5-2)13-12-27-25(35)30-24-29-22-11-6-17(16-34(22)31-24)18-14-21(23(38-3)28-15-18)32-39(36,37)20-9-7-19(26)8-10-20/h6-11,14-16,32H,4-5,12-13H2,1-3H3,(H2,27,30,31,35)
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n/an/a 123n/an/an/an/an/an/a



Xi'an Jiaotong University

Curated by ChEMBL


Assay Description
Inhibition of mTOR (unknown origin) assessed as reduction of ATP level after 40 mins by luciferase based luminescence assay


Citation and Details
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM50160303
PNG
(CHEMBL3787537)
Show SMILES NCc1c(I)nnn1CC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O
Show InChI InChI=1/C17H26IN7O8/c18-14-11(7-19)25(24-23-14)8-12(26)20-6-2-1-3-9(15(29)30)21-17(33)22-10(16(31)32)4-5-13(27)28/h9-10H,1-8,19H2,(H,20,26)(H,27,28)(H,29,30)(H,31,32)(H2,21,22,33)/t9-,10-/s2
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n/an/a 123n/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Displacement of [125I]23 from PSMA in human LNCAP cells


Citation and Details
More data for this
Ligand-Target Pair
PI3-kinase subunit delta


(Homo sapiens (human))
BDBM92862
PNG
(US9284315, BEZ-235 | mTOR Inhibitor, BEZ235)
Show SMILES Cn1c2cnc3ccc(cc3c2n(-c2ccc(cc2)C(C)(C)C#N)c1=O)-c1cnc2ccccc2c1
Show InChI InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3
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n/an/a 164n/an/an/an/an/an/a



Xi'an Jiaotong University

Curated by ChEMBL


Assay Description
Inhibition of PI3Kdelta (unknown origin) assessed as reduction of ATP level after 40 mins by luciferase based luminescence assay


Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (human))
BDBM50108116
PNG
(CHEMBL3601923)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1)-c1ccc2nc(NC(=O)NC3CC3)nn2c1
Show InChI InChI=1S/C22H20FN7O4S/c1-34-20-18(29-35(32,33)17-7-3-15(23)4-8-17)10-14(11-24-20)13-2-9-19-26-21(28-30(19)12-13)27-22(31)25-16-5-6-16/h2-4,7-12,16,29H,5-6H2,1H3,(H2,25,27,28,31)
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n/an/a 275n/an/an/an/an/an/a



Xi'an Jiaotong University

Curated by ChEMBL


Assay Description
Inhibition of mTOR (unknown origin) assessed as reduction of ATP level after 40 mins by luciferase based luminescence assay


Citation and Details
More data for this
Ligand-Target Pair
PI3-kinase subunit beta


(Homo sapiens (human))
BDBM92862
PNG
(US9284315, BEZ-235 | mTOR Inhibitor, BEZ235)
Show SMILES Cn1c2cnc3ccc(cc3c2n(-c2ccc(cc2)C(C)(C)C#N)c1=O)-c1cnc2ccccc2c1
Show InChI InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3
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n/an/a 399n/an/an/an/an/an/a



Xi'an Jiaotong University

Curated by ChEMBL


Assay Description
Inhibition of PI3Kbeta (unknown origin) assessed as reduction of ATP level after 40 mins by luciferase based luminescence assay


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50154401
PNG
(CHEMBL3774612)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(nc(NCc2ccc(I)cc2)n1)C(F)(F)F
Show InChI InChI=1S/C19H15F3IN3O2S/c1-29(27,28)15-8-4-13(5-9-15)16-10-17(19(20,21)22)26-18(25-16)24-11-12-2-6-14(23)7-3-12/h2-10H,11H2,1H3,(H,24,25,26)
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n/an/a 850n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of recombinant human COX-2 preincubated for 5 mins followed by addition of arachidonic acid as substrate measured after 2 mins by fluoresc...


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50029616
PNG
(5-(4-Fluoro-phenyl)-1-(4-methanesulfonyl-phenyl)-3...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(F)cc1)C(F)(F)F
Show InChI InChI=1S/C17H12F4N2O2S/c1-26(24,25)14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
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n/an/a 1.10E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of COX-2 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50154412
PNG
(CHEMBL3775406)
Show SMILES Cc1ccc(Nc2c(F)cccc2I)c(CC(O)=O)c1
Show InChI InChI=1S/C15H13FINO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)
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n/an/a 2.50E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of COX-2 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50154400
PNG
(CHEMBL3774538)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(nc(OCc2ccc(I)cc2)n1)C(F)(F)F
Show InChI InChI=1S/C19H14F3IN2O3S/c1-29(26,27)15-8-4-13(5-9-15)16-10-17(19(20,21)22)25-18(24-16)28-11-12-2-6-14(23)7-3-12/h2-10H,11H2,1H3
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n/an/a 2.50E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of recombinant human COX-2 preincubated for 5 mins followed by addition of arachidonic acid as substrate measured after 2 mins by fluoresc...


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50336971
PNG
(5-(4-iodophenyl)-1-(4-(methylsulfonyl)phenyl)-3-(t...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(I)cc1)C(F)(F)F
Show InChI InChI=1S/C17H12F3IN2O2S/c1-26(24,25)14-8-6-13(7-9-14)23-15(10-16(22-23)17(18,19)20)11-2-4-12(21)5-3-11/h2-10H,1H3
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n/an/a 5.20E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of COX-2 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50154402
PNG
(CHEMBL3775974)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(I)cc1)C(F)(F)F
Show InChI InChI=1S/C16H11F3IN3O2S/c17-16(18,19)15-9-14(10-1-3-11(20)4-2-10)23(22-15)12-5-7-13(8-6-12)26(21,24)25/h1-9H,(H2,21,24,25)
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n/an/a 8.20E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of COX-2 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50154399
PNG
(CHEMBL3774963)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1cc(nc(NCc2ccc(I)cc2)n1)C(F)(F)F
Show InChI InChI=1S/C18H14F3IN4O2S/c19-18(20,21)16-9-15(12-3-7-14(8-4-12)29(23,27)28)25-17(26-16)24-10-11-1-5-13(22)6-2-11/h1-9H,10H2,(H2,23,27,28)(H,24,25,26)
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n/an/a 1.30E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of recombinant human COX-2 preincubated for 5 mins followed by addition of arachidonic acid as substrate measured after 2 mins by fluoresc...


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM11639
PNG
(4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyraz...)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
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n/an/a 1.50E+4n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX-1 preincubated for 5 mins followed by addition of arachidonic acid as substrate measured after 2 mins by fluorescence analysi...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50154399
PNG
(CHEMBL3774963)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1cc(nc(NCc2ccc(I)cc2)n1)C(F)(F)F
Show InChI InChI=1S/C18H14F3IN4O2S/c19-18(20,21)16-9-15(12-3-7-14(8-4-12)29(23,27)28)25-17(26-16)24-10-11-1-5-13(22)6-2-11/h1-9H,10H2,(H2,23,27,28)(H,24,25,26)
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX-1 preincubated for 5 mins followed by addition of arachidonic acid as substrate measured after 2 mins by fluorescence analysi...


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50154401
PNG
(CHEMBL3774612)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(nc(NCc2ccc(I)cc2)n1)C(F)(F)F
Show InChI InChI=1S/C19H15F3IN3O2S/c1-29(27,28)15-8-4-13(5-9-15)16-10-17(19(20,21)22)26-18(25-16)24-11-12-2-6-14(23)7-3-12/h2-10H,11H2,1H3,(H,24,25,26)
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX-1 preincubated for 5 mins followed by addition of arachidonic acid as substrate measured after 2 mins by fluorescence analysi...


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50297675
PNG
(CHEMBL551148 | N-(4-fluorobenzyl)-4-(4-(methylsulf...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(nc(NCc2ccc(F)cc2)n1)C(F)(F)F
Show InChI InChI=1S/C19H15F4N3O2S/c1-29(27,28)15-8-4-13(5-9-15)16-10-17(19(21,22)23)26-18(25-16)24-11-12-2-6-14(20)7-3-12/h2-10H,11H2,1H3,(H,24,25,26)
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UniChem

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PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX-1 preincubated for 5 mins followed by addition of arachidonic acid as substrate measured after 2 mins by fluorescence analysi...


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50154400
PNG
(CHEMBL3774538)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(nc(OCc2ccc(I)cc2)n1)C(F)(F)F
Show InChI InChI=1S/C19H14F3IN2O3S/c1-29(26,27)15-8-4-13(5-9-15)16-10-17(19(20,21)22)25-18(24-16)28-11-12-2-6-14(23)7-3-12/h2-10H,11H2,1H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of ovine COX-1 preincubated for 5 mins followed by addition of arachidonic acid as substrate measured after 2 mins by fluorescence analysi...


Citation and Details
More data for this
Ligand-Target Pair