Compile Data Set for Download or QSAR
Found 8320 with Last Name = 'ima' and Initial = 'm'
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50343599(CHEMBL1774522 | N-[2-(7-Phenyl-1,6-dihydro-2H-inde...)
Show SMILES CC(=O)NCCC1=C(Cc2ccc3OCCc3c12)c1ccccc1
Show InChI InChI=1S/C21H21NO2/c1-14(23)22-11-9-17-19(15-5-3-2-4-6-15)13-16-7-8-20-18(21(16)17)10-12-24-20/h2-8H,9-13H2,1H3,(H,22,23)
Affinity DataKi:  0.00650nMAssay Description:Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cellsMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50343599(CHEMBL1774522 | N-[2-(7-Phenyl-1,6-dihydro-2H-inde...)
Show SMILES CC(=O)NCCC1=C(Cc2ccc3OCCc3c12)c1ccccc1
Show InChI InChI=1S/C21H21NO2/c1-14(23)22-11-9-17-19(15-5-3-2-4-6-15)13-16-7-8-20-18(21(16)17)10-12-24-20/h2-8H,9-13H2,1H3,(H,22,23)
Affinity DataKi:  0.00820nMAssay Description:Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cellsMore data for this Ligand-Target Pair
TargetBeta-2 adrenergic receptor(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50379086(CHEMBL2012521 | CHEMBL2012522 | LY-377604)
Show SMILES CC(C)(Cc1ccc(Oc2ccc(cn2)C(N)=O)cc1)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12
Show InChI InChI=1S/C31H32N4O4/c1-31(2,16-20-10-13-23(14-11-20)39-28-15-12-21(17-33-28)30(32)37)34-18-22(36)19-38-27-9-5-8-26-29(27)24-6-3-4-7-25(24)35-26/h3-15,17,22,34-36H,16,18-19H2,1-2H3,(H2,32,37)/t22-/m0/s1
Affinity DataKi:  0.0120nMAssay Description:Displacement of [125I]Iodocyanopindolol from human adrenergic beta2 receptor expressed in insect sf9 cells by scintillation countingMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50118470(CHEMBL1218 | N-[2-(1,6,7,8-Tetrahydro-2H-3-oxa-as-...)
Show SMILES CCC(=O)NCC[C@@H]1CCc2ccc3OCCc3c12
Show InChI InChI=1S/C16H21NO2/c1-2-15(18)17-9-7-12-4-3-11-5-6-14-13(16(11)12)8-10-19-14/h5-6,12H,2-4,7-10H2,1H3,(H,17,18)/t12-/m0/s1
Affinity DataKi:  0.0140nMAssay Description:Binding affinity to human MT1 expressed in CHO cellsMore data for this Ligand-Target Pair
TargetBeta-1 adrenergic receptor(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50379086(CHEMBL2012521 | CHEMBL2012522 | LY-377604)
Show SMILES CC(C)(Cc1ccc(Oc2ccc(cn2)C(N)=O)cc1)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12
Show InChI InChI=1S/C31H32N4O4/c1-31(2,16-20-10-13-23(14-11-20)39-28-15-12-21(17-33-28)30(32)37)34-18-22(36)19-38-27-9-5-8-26-29(27)24-6-3-4-7-25(24)35-26/h3-15,17,22,34-36H,16,18-19H2,1-2H3,(H2,32,37)/t22-/m0/s1
Affinity DataKi:  0.0230nMAssay Description:Displacement of [125I]Iodocyanopindolol from human adrenergic beta1 receptor expressed in insect sf9 cells by scintillation countingMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50347590(CHEMBL1802028)
Show SMILES CCC(=O)NCCc1c(nn2ccc3OCCc3c12)C1CC1
Show InChI InChI=1S/C17H21N3O2/c1-2-15(21)18-8-5-13-16(11-3-4-11)19-20-9-6-14-12(17(13)20)7-10-22-14/h6,9,11H,2-5,7-8,10H2,1H3,(H,18,21)
Affinity DataKi:  0.0260nMAssay Description:Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cellsMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50575683(CHEMBL4868554)
Show SMILES CCC(=O)NCCC1CCc2ccc3nc(C)sc3c12
Show InChI InChI=1S/C16H20N2OS/c1-3-14(19)17-9-8-12-5-4-11-6-7-13-16(15(11)12)20-10(2)18-13/h6-7,12H,3-5,8-9H2,1-2H3,(H,17,19)
Affinity DataKi:  0.0270nMAssay Description:Displacement of 2-[125l]-lodomelatonin from human MT1 expressed in CHO cell membrane incubated for 150 mins by radioligand binding assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM103443(US8552037, 90)
Show SMILES CC(=O)NCC[C@@H]1CCc2ccc3nc(C)oc3c12
Show InChI InChI=1S/C15H18N2O2/c1-9(18)16-8-7-12-4-3-11-5-6-13-15(14(11)12)19-10(2)17-13/h5-6,12H,3-4,7-8H2,1-2H3,(H,16,18)/t12-/m0/s1
Affinity DataKi:  0.0310nMAssay Description:Displacement of 2-[125l]-lodomelatonin from human MT1 expressed in CHO cell membrane incubated for 150 mins by radioligand binding assayMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM103449(US8552037, 97)
Show SMILES CC(=O)NCCC1CCc2ccc3nc(C)sc3c12
Show InChI InChI=1S/C15H18N2OS/c1-9(18)16-8-7-12-4-3-11-5-6-13-15(14(11)12)19-10(2)17-13/h5-6,12H,3-4,7-8H2,1-2H3,(H,16,18)
Affinity DataKi:  0.0370nMAssay Description:Displacement of 2-[125l]-lodomelatonin from human MT1 expressed in CHO cell membrane incubated for 150 mins by radioligand binding assayMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50347593(CHEMBL1802026)
Show SMILES CCC(=O)NCCc1c(CC)nn2ccc3OCCc3c12
Show InChI InChI=1S/C16H21N3O2/c1-3-13-11(5-8-17-15(20)4-2)16-12-7-10-21-14(12)6-9-19(16)18-13/h6,9H,3-5,7-8,10H2,1-2H3,(H,17,20)
Affinity DataKi:  0.0390nMAssay Description:Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cellsMore data for this Ligand-Target Pair
TargetTyrosine-protein kinase JAK2(Homo sapiens (Human))
Genentech Inc

Curated by ChEMBL
LigandPNGBDBM50545960(CHEMBL4740778)
Show SMILES Nc1nn2cccnc2c1C(=O)Nc1c[nH]nc1-c1cc(Cl)ccc1OC(F)F
Show InChI InChI=1S/C17H12ClF2N7O2/c18-8-2-3-11(29-17(19)20)9(6-8)13-10(7-23-25-13)24-16(28)12-14(21)26-27-5-1-4-22-15(12)27/h1-7,17H,(H2,21,26)(H,23,25)(H,24,28)
Affinity DataKi:  0.0420nMAssay Description:Inhibition of recombinant human JAK2 (812 to 1132 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic m...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50347589(CHEMBL1802027)
Show SMILES CC(=O)NCCc1c(nn2ccc3OCCc3c12)C1CC1
Show InChI InChI=1S/C16H19N3O2/c1-10(20)17-7-4-13-15(11-2-3-11)18-19-8-5-14-12(16(13)19)6-9-21-14/h5,8,11H,2-4,6-7,9H2,1H3,(H,17,20)
Affinity DataKi:  0.0440nMAssay Description:Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cellsMore data for this Ligand-Target Pair
TargetTyrosine-protein kinase JAK2(Homo sapiens (Human))
Genentech Inc

Curated by ChEMBL
LigandPNGBDBM50545980(CHEMBL4764019)
Show SMILES FC(F)Oc1ccc(I)cc1-c1n[nH]cc1NC(=O)c1cnn2cccnc12
Show InChI InChI=1S/C17H11F2IN6O2/c18-17(19)28-13-3-2-9(20)6-10(13)14-12(8-22-25-14)24-16(27)11-7-23-26-5-1-4-21-15(11)26/h1-8,17H,(H,22,25)(H,24,27)
Affinity DataKi:  0.0450nMAssay Description:Inhibition of recombinant human JAK2 (812 to 1132 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic m...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase JAK2(Homo sapiens (Human))
Genentech Inc

Curated by ChEMBL
LigandPNGBDBM50545979(CHEMBL4742159)
Show SMILES FC(F)Oc1ccc(Br)cc1-c1n[nH]cc1NC(=O)c1cnn2cccnc12
Show InChI InChI=1S/C17H11BrF2N6O2/c18-9-2-3-13(28-17(19)20)10(6-9)14-12(8-22-25-14)24-16(27)11-7-23-26-5-1-4-21-15(11)26/h1-8,17H,(H,22,25)(H,24,27)
Affinity DataKi:  0.0470nMAssay Description:Inhibition of recombinant human JAK2 (812 to 1132 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic m...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase JAK2(Homo sapiens (Human))
Genentech Inc

Curated by ChEMBL
LigandPNGBDBM50545987(CHEMBL4746726)
Show SMILES FC(F)Oc1cc2[nH]ncc2cc1-c1n[nH]cc1NC(=O)c1cnn2cccnc12
Show InChI InChI=1S/C18H12F2N8O2/c19-18(20)30-14-5-12-9(6-22-26-12)4-10(14)15-13(8-23-27-15)25-17(29)11-7-24-28-3-1-2-21-16(11)28/h1-8,18H,(H,22,26)(H,23,27)(H,25,29)
Affinity DataKi:  0.0520nMAssay Description:Inhibition of recombinant human JAK2 (812 to 1132 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic m...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMu-type opioid receptor(GUINEA PIG)
Kitasato University

Curated by ChEMBL
LigandPNGBDBM50336669(CHEMBL1672477 | N-[(6beta,14beta-Epoxy-3-hydroxy-1...)
Show SMILES CN1CC[C@]23C[C@]4(CNC(=O)c5ccccc5)CC[C@@]2(O4)[C@H]1Cc1ccc(O)cc31
Show InChI InChI=1S/C25H28N2O3/c1-27-12-11-24-15-23(16-26-22(29)17-5-3-2-4-6-17)9-10-25(24,30-23)21(27)13-18-7-8-19(28)14-20(18)24/h2-8,14,21,28H,9-13,15-16H2,1H3,(H,26,29)/t21-,23+,24-,25-/m1/s1
Affinity DataKi:  0.0522nMAssay Description:Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrainMore data for this Ligand-Target Pair
TargetTyrosine-protein kinase JAK2(Homo sapiens (Human))
Genentech Inc

Curated by ChEMBL
LigandPNGBDBM50545986(CHEMBL4789075)
Show SMILES Oc1cc(OC(F)F)c(cc1Cl)-c1n[nH]cc1NC(=O)c1cnn2cccnc12
Show InChI InChI=1S/C17H11ClF2N6O3/c18-10-4-8(13(5-12(10)27)29-17(19)20)14-11(7-22-25-14)24-16(28)9-6-23-26-3-1-2-21-15(9)26/h1-7,17,27H,(H,22,25)(H,24,28)
Affinity DataKi:  0.0570nMAssay Description:Inhibition of recombinant human JAK2 (812 to 1132 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic m...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50575683(CHEMBL4868554)
Show SMILES CCC(=O)NCCC1CCc2ccc3nc(C)sc3c12
Show InChI InChI=1S/C16H20N2OS/c1-3-14(19)17-9-8-12-5-4-11-6-7-13-16(15(11)12)20-10(2)18-13/h6-7,12H,3-5,8-9H2,1-2H3,(H,17,19)
Affinity DataKi:  0.0580nMAssay Description:Displacement of 2-[125l]-lodomelatonin from human MT2 expressed in CHO cell membrane incubated for 150 mins by radioligand binding assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50347588(CHEMBL1802025)
Show SMILES CCc1nn2ccc3OCCc3c2c1CCNC(C)=O
Show InChI InChI=1S/C15H19N3O2/c1-3-13-11(4-7-16-10(2)19)15-12-6-9-20-14(12)5-8-18(15)17-13/h5,8H,3-4,6-7,9H2,1-2H3,(H,16,19)
Affinity DataKi:  0.0620nMAssay Description:Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cellsMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM103442(US8552037, 89)
Show SMILES CC(=O)NCCC1CCc2ccc3nc(C)oc3c12
Show InChI InChI=1S/C15H18N2O2/c1-9(18)16-8-7-12-4-3-11-5-6-13-15(14(11)12)19-10(2)17-13/h5-6,12H,3-4,7-8H2,1-2H3,(H,16,18)
Affinity DataKi:  0.0670nMAssay Description:Displacement of 2-[125l]-lodomelatonin from human MT1 expressed in CHO cell membrane incubated for 150 mins by radioligand binding assayMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM103445(US8552037, 92)
Show SMILES CCC(=O)NCCC1CCc2ccc3nc(C)oc3c12
Show InChI InChI=1S/C16H20N2O2/c1-3-14(19)17-9-8-12-5-4-11-6-7-13-16(15(11)12)20-10(2)18-13/h6-7,12H,3-5,8-9H2,1-2H3,(H,17,19)
Affinity DataKi:  0.0670nMAssay Description:Displacement of 2-[125l]-lodomelatonin from human MT1 expressed in CHO cell membrane incubated for 150 mins by radioligand binding assayMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM103443(US8552037, 90)
Show SMILES CC(=O)NCC[C@@H]1CCc2ccc3nc(C)oc3c12
Show InChI InChI=1S/C15H18N2O2/c1-9(18)16-8-7-12-4-3-11-5-6-13-15(14(11)12)19-10(2)17-13/h5-6,12H,3-4,7-8H2,1-2H3,(H,16,18)/t12-/m0/s1
Affinity DataKi:  0.0700nMAssay Description:Displacement of 2-[125l]-lodomelatonin from human MT2 expressed in CHO cell membrane incubated for 150 mins by radioligand binding assayMore data for this Ligand-Target Pair
TargetTyrosine-protein kinase JAK2(Homo sapiens (Human))
Genentech Inc

Curated by ChEMBL
LigandPNGBDBM50545961(CHEMBL4793262)
Show SMILES FC(F)Oc1ccc(Cl)cc1-c1n[nH]cc1NC(=O)c1cnc2cccnn12
Show InChI InChI=1S/C17H11ClF2N6O2/c18-9-3-4-13(28-17(19)20)10(6-9)15-11(7-22-25-15)24-16(27)12-8-21-14-2-1-5-23-26(12)14/h1-8,17H,(H,22,25)(H,24,27)
Affinity DataKi:  0.0710nMAssay Description:Inhibition of recombinant human JAK2 (812 to 1132 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic m...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase JAK2(Homo sapiens (Human))
Genentech Inc

Curated by ChEMBL
LigandPNGBDBM50545944(CHEMBL4744172)
Show SMILES FC(F)Oc1ccc(Cl)cc1-c1n[nH]cc1NC(=O)c1cnn2cccnc12
Show InChI InChI=1S/C17H11ClF2N6O2/c18-9-2-3-13(28-17(19)20)10(6-9)14-12(8-22-25-14)24-16(27)11-7-23-26-5-1-4-21-15(11)26/h1-8,17H,(H,22,25)(H,24,27)
Affinity DataKi:  0.0710nMAssay Description:Inhibition of recombinant human JAK2 (812 to 1132 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic m...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTranslocator protein(Rattus norvegicus (rat))
National Institute of Mental Health

Curated by ChEMBL
LigandPNGBDBM50122293(CHEMBL401000 | CHEMBL63064 | N-(2,5-Dimethoxy-benz...)
Show SMILES COc1ccc(OC)c(CN(C(C)=O)c2cc(F)ccc2Oc2ccccc2)c1
Show InChI InChI=1S/C23H22FNO4/c1-16(26)25(15-17-13-20(27-2)10-12-22(17)28-3)21-14-18(24)9-11-23(21)29-19-7-5-4-6-8-19/h4-14H,15H2,1-3H3
Affinity DataKi:  0.0726nMAssay Description:Binding affinity to PBR in Sprague-Dawley rat mitochondrial tissueMore data for this Ligand-Target Pair
TargetTranslocator protein(Rattus norvegicus (rat))
National Institute of Mental Health

Curated by ChEMBL
LigandPNGBDBM50122293(CHEMBL401000 | CHEMBL63064 | N-(2,5-Dimethoxy-benz...)
Show SMILES COc1ccc(OC)c(CN(C(C)=O)c2cc(F)ccc2Oc2ccccc2)c1
Show InChI InChI=1S/C23H22FNO4/c1-16(26)25(15-17-13-20(27-2)10-12-22(17)28-3)21-14-18(24)9-11-23(21)29-19-7-5-4-6-8-19/h4-14H,15H2,1-3H3
Affinity DataKi:  0.0726nMAssay Description:Displacement of [3H]PK11195 from rat PBR receptorMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM103441(US8552037, 87)
Show SMILES CC(=O)NCCC1CCc2ccc3ncoc3c12
Show InChI InChI=1S/C14H16N2O2/c1-9(17)15-7-6-11-3-2-10-4-5-12-14(13(10)11)18-8-16-12/h4-5,8,11H,2-3,6-7H2,1H3,(H,15,17)
Affinity DataKi:  0.0730nMAssay Description:Displacement of 2-[125l]-lodomelatonin from human MT2 expressed in CHO cell membrane incubated for 150 mins by radioligand binding assayMore data for this Ligand-Target Pair
TargetTyrosine-protein kinase JAK1(Homo sapiens (Human))
Genentech Inc

Curated by ChEMBL
LigandPNGBDBM50545987(CHEMBL4746726)
Show SMILES FC(F)Oc1cc2[nH]ncc2cc1-c1n[nH]cc1NC(=O)c1cnn2cccnc12
Show InChI InChI=1S/C18H12F2N8O2/c19-18(20)30-14-5-12-9(6-22-26-12)4-10(14)15-13(8-23-27-15)25-17(29)11-7-24-28-3-1-2-21-16(11)28/h1-8,18H,(H,22,26)(H,23,27)(H,25,29)
Affinity DataKi:  0.0750nMAssay Description:Inhibition of recombinant human JAK1 (854 to 1154 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic m...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetKappa-type opioid receptor(Cavia porcellus (domestic guinea pig))
Kitasato University

Curated by ChEMBL
LigandPNGBDBM50336672(CHEMBL1672473 | N-[(17-Cyclopropylmethyl-6beta,14b...)
Show SMILES Oc1cccc(c1)C(=O)NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@]3(C2)CCN1CC1CC1
Show InChI InChI=1S/C28H32N2O4/c31-21-3-1-2-20(12-21)25(33)29-17-26-8-9-28(34-26)24-13-19-6-7-22(32)14-23(19)27(28,16-26)10-11-30(24)15-18-4-5-18/h1-3,6-7,12,14,18,24,31-32H,4-5,8-11,13,15-17H2,(H,29,33)/t24-,26+,27-,28-/m1/s1
Affinity DataKi:  0.0754nMAssay Description:Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellumMore data for this Ligand-Target Pair
TargetTyrosine-protein kinase JAK2(Homo sapiens (Human))
Genentech Inc

Curated by ChEMBL
LigandPNGBDBM50545964(CHEMBL4746416)
Show SMILES FC(F)Oc1ccc(Cl)cc1-c1n[nH]cc1NC(=O)c1cnc2ccc(nn12)C#C
Show InChI InChI=1S/C19H11ClF2N6O2/c1-2-11-4-6-16-23-9-14(28(16)27-11)18(29)25-13-8-24-26-17(13)12-7-10(20)3-5-15(12)30-19(21)22/h1,3-9,19H,(H,24,26)(H,25,29)
Affinity DataKi:  0.0780nMAssay Description:Inhibition of recombinant human JAK2 (812 to 1132 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic m...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetKappa-type opioid receptor(Cavia porcellus (domestic guinea pig))
Kitasato University

Curated by ChEMBL
LigandPNGBDBM50336674(CHEMBL1672481 | N-[(17-Cyclopropylmethyl-6beta,14b...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]4(C[C@]5(CNC(=O)c6cccc(F)c6)CC[C@@]34O5)c2c1
Show InChI InChI=1S/C28H31FN2O3/c29-21-3-1-2-20(12-21)25(33)30-17-26-8-9-28(34-26)24-13-19-6-7-22(32)14-23(19)27(28,16-26)10-11-31(24)15-18-4-5-18/h1-3,6-7,12,14,18,24,32H,4-5,8-11,13,15-17H2,(H,30,33)/t24-,26+,27-,28-/m1/s1
Affinity DataKi:  0.0812nMAssay Description:Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellumMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50347585(CHEMBL1802022)
Show SMILES CC(=O)NCCc1c(nn2ccc3OCCc3c12)-c1ccccc1
Show InChI InChI=1S/C19H19N3O2/c1-13(23)20-10-7-16-18(14-5-3-2-4-6-14)21-22-11-8-17-15(19(16)22)9-12-24-17/h2-6,8,11H,7,9-10,12H2,1H3,(H,20,23)
Affinity DataKi:  0.0820nMAssay Description:Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cellsMore data for this Ligand-Target Pair
TargetMu-type opioid receptor(GUINEA PIG)
Kitasato University

Curated by ChEMBL
LigandPNGBDBM50336664((2E)-N-[(17-Cyclopropylmethyl-6beta,14beta-epoxy-3...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]4(C[C@]5(CNC(=O)\C=C\c6ccoc6)CC[C@@]34O5)c2c1
Show InChI InChI=1S/C28H32N2O4/c31-22-5-4-21-13-24-28-9-8-26(34-28,18-29-25(32)6-3-20-7-12-33-16-20)17-27(28,23(21)14-22)10-11-30(24)15-19-1-2-19/h3-7,12,14,16,19,24,31H,1-2,8-11,13,15,17-18H2,(H,29,32)/b6-3+/t24-,26+,27-,28-/m1/s1
Affinity DataKi:  0.0828nMAssay Description:Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrainMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1A(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50347587(CHEMBL1802024)
Show SMILES CCC(=O)NCCc1c(C)nn2ccc3OCCc3c12
Show InChI InChI=1S/C15H19N3O2/c1-3-14(19)16-7-4-11-10(2)17-18-8-5-13-12(15(11)18)6-9-20-13/h5,8H,3-4,6-7,9H2,1-2H3,(H,16,19)
Affinity DataKi:  0.0830nMAssay Description:Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cellsMore data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Cavia porcellus (domestic guinea pig))
Kitasato University

Curated by ChEMBL
LigandPNGBDBM50336677(CHEMBL1672484 | N-[(17-Cyclopropylmethyl-6beta,14b...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]4(C[C@]5(CNC(=O)CCc6ccccc6)CC[C@@]34O5)c2c1
Show InChI InChI=1S/C30H36N2O3/c33-24-10-9-23-16-26-30-13-12-28(35-30,20-31-27(34)11-8-21-4-2-1-3-5-21)19-29(30,25(23)17-24)14-15-32(26)18-22-6-7-22/h1-5,9-10,17,22,26,33H,6-8,11-16,18-20H2,(H,31,34)/t26-,28+,29-,30-/m1/s1
Affinity DataKi:  0.0833nMAssay Description:Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellumMore data for this Ligand-Target Pair
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50347585(CHEMBL1802022)
Show SMILES CC(=O)NCCc1c(nn2ccc3OCCc3c12)-c1ccccc1
Show InChI InChI=1S/C19H19N3O2/c1-13(23)20-10-7-16-18(14-5-3-2-4-6-14)21-22-11-8-17-15(19(16)22)9-12-24-17/h2-6,8,11H,7,9-10,12H2,1H3,(H,20,23)
Affinity DataKi:  0.0850nMAssay Description:Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cellsMore data for this Ligand-Target Pair
TargetTyrosine-protein kinase JAK2(Homo sapiens (Human))
Genentech Inc

Curated by ChEMBL
LigandPNGBDBM50545965(CHEMBL4788860)
Show SMILES FC(F)Oc1ccc(Cl)cc1-c1n[nH]cc1NC(=O)c1snc2cccnc12
Show InChI InChI=1S/C17H10ClF2N5O2S/c18-8-3-4-12(27-17(19)20)9(6-8)13-11(7-22-24-13)23-16(26)15-14-10(25-28-15)2-1-5-21-14/h1-7,17H,(H,22,24)(H,23,26)
Affinity DataKi:  0.0850nMAssay Description:Inhibition of recombinant human JAK2 (812 to 1132 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic m...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM103449(US8552037, 97)
Show SMILES CC(=O)NCCC1CCc2ccc3nc(C)sc3c12
Show InChI InChI=1S/C15H18N2OS/c1-9(18)16-8-7-12-4-3-11-5-6-13-15(14(11)12)19-10(2)17-13/h5-6,12H,3-4,7-8H2,1-2H3,(H,16,18)
Affinity DataKi:  0.0860nMAssay Description:Displacement of 2-[125l]-lodomelatonin from human MT2 expressed in CHO cell membrane incubated for 150 mins by radioligand binding assayMore data for this Ligand-Target Pair
TargetMu-type opioid receptor(GUINEA PIG)
Kitasato University

Curated by ChEMBL
LigandPNGBDBM50474150(CHEMBL58362)
Show SMILES CC[C@@H]1CN2CC[C@]3(Nc4cccc(OC)c4C3=O)[C@@H]2C[C@@H]1\C(=C/OC)C(=O)OC
Show InChI InChI=1S/C23H30N2O5/c1-5-14-12-25-10-9-23(19(25)11-15(14)16(13-28-2)22(27)30-4)21(26)20-17(24-23)7-6-8-18(20)29-3/h6-8,13-15,19,24H,5,9-12H2,1-4H3/b16-13+/t14-,15+,19+,23+/m1/s1
Affinity DataKi:  0.0871nMAssay Description:Binding affinity using guinea pig brain membrane preparations, towards Opioid receptor mu 1 using [3H]- DAMGO as radioligandMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetKappa-type opioid receptor(Cavia porcellus (domestic guinea pig))
Kitasato University

Curated by ChEMBL
LigandPNGBDBM50336673(CHEMBL1672480 | N-[(17-Cyclopropylmethyl-6beta,14b...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]4(C[C@]5(CNC(=O)c6ccccc6O)CC[C@@]34O5)c2c1
Show InChI InChI=1S/C28H32N2O4/c31-20-8-7-19-13-24-28-10-9-26(34-28,17-29-25(33)21-3-1-2-4-23(21)32)16-27(28,22(19)14-20)11-12-30(24)15-18-5-6-18/h1-4,7-8,14,18,24,31-32H,5-6,9-13,15-17H2,(H,29,33)/t24-,26+,27-,28-/m1/s1
Affinity DataKi:  0.0880nMAssay Description:Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellumMore data for this Ligand-Target Pair
TargetTyrosine-protein kinase JAK2(Homo sapiens (Human))
Genentech Inc

Curated by ChEMBL
LigandPNGBDBM50545945(CHEMBL4777342)
Show SMILES Cn1cc(NC(=O)c2cnn3cccnc23)c(n1)-c1cc(Cl)ccc1OC(F)F
Show InChI InChI=1S/C18H13ClF2N6O2/c1-26-9-13(24-17(28)12-8-23-27-6-2-5-22-16(12)27)15(25-26)11-7-10(19)3-4-14(11)29-18(20)21/h2-9,18H,1H3,(H,24,28)
Affinity DataKi:  0.0880nMAssay Description:Inhibition of recombinant human JAK2 (812 to 1132 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic m...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetMelatonin receptor type 1B(Homo sapiens (Human))
Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM103445(US8552037, 92)
Show SMILES CCC(=O)NCCC1CCc2ccc3nc(C)oc3c12
Show InChI InChI=1S/C16H20N2O2/c1-3-14(19)17-9-8-12-5-4-11-6-7-13-16(15(11)12)20-10(2)18-13/h6-7,12H,3-5,8-9H2,1-2H3,(H,17,19)
Affinity DataKi:  0.0880nMAssay Description:Displacement of 2-[125l]-lodomelatonin from human MT2 expressed in CHO cell membrane incubated for 150 mins by radioligand binding assayMore data for this Ligand-Target Pair
TargetMelanocortin receptor 4(Rattus norvegicus)
Eli Lilly and Company

Curated by ChEMBL
LigandPNGBDBM50165931(CHEMBL415165 | NDP-SYSMEHFRWGKPVG)
Show SMILES CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCC(O)=O
Show InChI InChI=1S/C90H127N25O26S/c1-47(2)74(87(139)100-43-73(125)126)113-86(138)68-21-13-31-114(68)88(140)59(18-9-10-29-91)102-70(120)42-99-76(128)62(36-50-40-98-55-17-8-7-16-53(50)55)108-77(129)56(19-11-30-97-90(94)95)103-80(132)60(34-48-14-5-4-6-15-48)106-82(134)63(37-51-41-96-46-101-51)109-78(130)57(26-27-71(121)122)104-79(131)58(28-33-142-3)105-83(135)65(44-116)111-81(133)61(35-49-22-24-52(118)25-23-49)107-84(136)66(45-117)112-85(137)67-20-12-32-115(67)89(141)64(39-72(123)124)110-75(127)54(92)38-69(93)119/h4-8,14-17,22-25,40-41,46-47,54,56-68,74,98,116-118H,9-13,18-21,26-39,42-45,91-92H2,1-3H3,(H2,93,119)(H,96,101)(H,99,128)(H,100,139)(H,102,120)(H,103,132)(H,104,131)(H,105,135)(H,106,134)(H,107,136)(H,108,129)(H,109,130)(H,110,127)(H,111,133)(H,112,137)(H,113,138)(H,121,122)(H,123,124)(H,125,126)(H4,94,95,97)/t54-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,74-/m0/s1
Affinity DataKi:  0.0900nMAssay Description:Binding affinity for rat melanocortin-4 receptorMore data for this Ligand-Target Pair
TargetMelanocyte-stimulating hormone receptor(Homo sapiens (Human))
Eli Lilly and Company

Curated by ChEMBL
LigandPNGBDBM50165935(Ac-YRMEHdFRWGSPPKD-NH2 | CHEMBL414718)
Show SMILES CSCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(N)=O
Show InChI InChI=1S/C84H119N25O21S/c1-46(111)97-60(37-48-23-25-51(112)26-24-48)77(125)99-55(19-10-31-92-83(87)88)72(120)102-58(29-35-131-2)76(124)101-57(27-28-68(114)115)75(123)107-63(39-50-42-91-45-96-50)79(127)105-61(36-47-14-4-3-5-15-47)78(126)100-56(20-11-32-93-84(89)90)74(122)106-62(38-49-41-94-53-17-7-6-16-52(49)53)71(119)95-43-67(113)98-64(44-110)81(129)109-34-13-22-66(109)82(130)108-33-12-21-65(108)80(128)103-54(18-8-9-30-85)73(121)104-59(70(86)118)40-69(116)117/h3-7,14-17,23-26,41-42,45,54-66,94,110,112H,8-13,18-22,27-40,43-44,85H2,1-2H3,(H2,86,118)(H,91,96)(H,95,119)(H,97,111)(H,98,113)(H,99,125)(H,100,126)(H,101,124)(H,102,120)(H,103,128)(H,104,121)(H,105,127)(H,106,122)(H,107,123)(H,114,115)(H,116,117)(H4,87,88,92)(H4,89,90,93)/t54-,55-,56-,57-,58-,59-,60-,61+,62-,63-,64-,65-,66-/m0/s1
Affinity DataKi:  0.0900nMAssay Description:Inhibition of [125I]NDP-alpha-MSH binding to melanocortin-1 receptor expressed in HEK293 cellsMore data for this Ligand-Target Pair
TargetTranslocator protein(Rattus norvegicus (rat))
National Institute of Mental Health

Curated by ChEMBL
LigandPNGBDBM50229593(CHEMBL253596 | N-acetyl-N-(2-methoxycarbonylbenzyl...)
Show SMILES COC(=O)c1ccccc1CN(C(C)=O)c1ccccc1Oc1ccccc1
Show InChI InChI=1S/C23H21NO4/c1-17(25)24(16-18-10-6-7-13-20(18)23(26)27-2)21-14-8-9-15-22(21)28-19-11-4-3-5-12-19/h3-15H,16H2,1-2H3
Affinity DataKi:  0.0978nMAssay Description:Binding affinity to PBR in Sprague-Dawley rat mitochondrial tissueMore data for this Ligand-Target Pair
TargetMelanocyte-stimulating hormone receptor(Homo sapiens (Human))
Eli Lilly and Company

Curated by ChEMBL
LigandPNGBDBM50165931(CHEMBL415165 | NDP-SYSMEHFRWGKPVG)
Show SMILES CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCC(O)=O
Show InChI InChI=1S/C90H127N25O26S/c1-47(2)74(87(139)100-43-73(125)126)113-86(138)68-21-13-31-114(68)88(140)59(18-9-10-29-91)102-70(120)42-99-76(128)62(36-50-40-98-55-17-8-7-16-53(50)55)108-77(129)56(19-11-30-97-90(94)95)103-80(132)60(34-48-14-5-4-6-15-48)106-82(134)63(37-51-41-96-46-101-51)109-78(130)57(26-27-71(121)122)104-79(131)58(28-33-142-3)105-83(135)65(44-116)111-81(133)61(35-49-22-24-52(118)25-23-49)107-84(136)66(45-117)112-85(137)67-20-12-32-115(67)89(141)64(39-72(123)124)110-75(127)54(92)38-69(93)119/h4-8,14-17,22-25,40-41,46-47,54,56-68,74,98,116-118H,9-13,18-21,26-39,42-45,91-92H2,1-3H3,(H2,93,119)(H,96,101)(H,99,128)(H,100,139)(H,102,120)(H,103,132)(H,104,131)(H,105,135)(H,106,134)(H,107,136)(H,108,129)(H,109,130)(H,110,127)(H,111,133)(H,112,137)(H,113,138)(H,121,122)(H,123,124)(H,125,126)(H4,94,95,97)/t54-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,74-/m0/s1
Affinity DataKi:  0.100nMAssay Description:Inhibition of [125I]NDP-alpha-MSH binding to melanocortin-1 receptor expressed in HEK293 cellsMore data for this Ligand-Target Pair
TargetTyrosine-protein kinase ITK/TSK(Homo sapiens (Human))
Genentech Inc

Curated by ChEMBL
LigandPNGBDBM50015266(CHEMBL3263053)
Show SMILES CN(C)CC[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3cc(ccc23)-c2cn[nH]c2)cn1
Show InChI InChI=1S/C25H26N8O/c1-32(2)11-10-23(17-6-4-3-5-7-17)33-16-20(15-28-33)29-25(34)24-21-9-8-18(12-22(21)30-31-24)19-13-26-27-14-19/h3-9,12-16,23H,10-11H2,1-2H3,(H,26,27)(H,29,34)(H,30,31)/t23-/m0/s1
Affinity DataKi:  0.100nMAssay Description:Inhibition of full-length ITK (unknown origin) using biotin-EQEDEPEGIYGVLF-NH2 as substrate by plate reader analysisMore data for this Ligand-Target Pair
TargetTyrosine-protein kinase JAK1(Homo sapiens (Human))
Genentech Inc

Curated by ChEMBL
LigandPNGBDBM50434787(CHEMBL2386635 | US10487083, Example C | US10703751...)
Show SMILES C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1
Show InChI InChI=1S/C18H21N5O/c1-11(24)18-22-15-10-21-17-14(7-9-20-17)16(15)23(18)13-4-2-12(3-5-13)6-8-19/h7,9-13,24H,2-6H2,1H3,(H,20,21)/t11-,12-,13-/m1/s1
Affinity DataKi:  0.100nMAssay Description:Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATPMore data for this Ligand-Target Pair
TargetTyrosine-protein kinase JAK2(Homo sapiens (Human))
Genentech Inc

Curated by ChEMBL
LigandPNGBDBM50355501(INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE ...)
Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1
Affinity DataKi:  0.100nMAssay Description:Inhibition of JAK2 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 m...More data for this Ligand-Target Pair
TargetTyrosine-protein kinase JAK2(Homo sapiens (Human))
Genentech Inc

Curated by ChEMBL
LigandPNGBDBM50545963(CHEMBL4760406)
Show SMILES Cc1ccn2ncc(C(=O)Nc3c[nH]nc3-c3cc(Cl)ccc3OC(F)F)c2n1
Show InChI InChI=1S/C18H13ClF2N6O2/c1-9-4-5-27-16(24-9)12(7-23-27)17(28)25-13-8-22-26-15(13)11-6-10(19)2-3-14(11)29-18(20)21/h2-8,18H,1H3,(H,22,26)(H,25,28)
Affinity DataKi:  0.100nMAssay Description:Inhibition of recombinant human JAK2 (812 to 1132 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic m...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
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