Compile Data Set for Download or QSAR
Found 11137 with Last Name = 'yang' and Initial = 'x'
TargetGlutamate carboxypeptidase 2(Homo sapiens (Human))
THE JOHNS HOPKINS UNIVERSITY

US Patent
LigandPNGBDBM456924(US10736974, Compound YC-I-27)
Show SMILES OC(=O)CC[C@H](NC(=O)NC[C@@H](NC(=O)CCCNC(=O)c1ccc(I)cc1)OC=O)C(O)=O
Show InChI InChI=1S/C20H25IN4O9/c21-13-5-3-12(4-6-13)18(30)22-9-1-2-15(27)25-16(34-11-26)10-23-20(33)24-14(19(31)32)7-8-17(28)29/h3-6,11,14,16H,1-2,7-10H2,(H,22,30)(H,25,27)(H,28,29)(H,31,32)(H2,23,24,33)/t14-,16-/m0/s1
Affinity DataKi:  0.0100nMAssay Description:The PSMA inhibitory activity was determined using a modification of the fluorescence-based Amplex Red Glutamic Acid Assay. Briefly, lysates of LNCaP ...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetGlutamate carboxypeptidase 2(Homo sapiens (Human))
THE JOHNS HOPKINS UNIVERSITY

US Patent
LigandPNGBDBM456928(US10736974, Compound XY-44)
Show SMILES OC(=O)CC[C@H](NC(=O)NC[C@@H](NC(=O)CCCNC(=O)c1ccc(I)cc1F)OC=O)C(O)=O
Show InChI InChI=1S/C20H24FIN4O9/c21-13-8-11(22)3-4-12(13)18(31)23-7-1-2-15(28)26-16(35-10-27)9-24-20(34)25-14(19(32)33)5-6-17(29)30/h3-4,8,10,14,16H,1-2,5-7,9H2,(H,23,31)(H,26,28)(H,29,30)(H,32,33)(H2,24,25,34)/t14-,16-/m0/s1
Affinity DataKi:  0.0170nMAssay Description:The PSMA inhibitory activity was determined using a modification of the fluorescence-based Amplex Red Glutamic Acid Assay. Briefly, lysates of LNCaP ...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetGlutamate carboxypeptidase 2(Homo sapiens (Human))
THE JOHNS HOPKINS UNIVERSITY

US Patent
LigandPNGBDBM456930(US10736974, Compound XY-59)
Show SMILES OC(=O)CC[C@H](NC(=O)NC[C@@H](NC(=O)CCCNC(=O)c1ccc(Br)cc1)OC=O)C(O)=O
Show InChI InChI=1S/C20H25BrN4O9/c21-13-5-3-12(4-6-13)18(30)22-9-1-2-15(27)25-16(34-11-26)10-23-20(33)24-14(19(31)32)7-8-17(28)29/h3-6,11,14,16H,1-2,7-10H2,(H,22,30)(H,25,27)(H,28,29)(H,31,32)(H2,23,24,33)/t14-,16-/m0/s1
Affinity DataKi:  0.0200nMAssay Description:The PSMA inhibitory activity was determined using a modification of the fluorescence-based Amplex Red Glutamic Acid Assay. Briefly, lysates of LNCaP ...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetNon-receptor tyrosine-protein kinase TYK2(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50507816(Bms-986165 | Deucravacitinib)
Show SMILES [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
Show InChI InChI=1S/C20H22N8O3/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29)/i1D3
Affinity DataKi:  0.0200nMAssay Description:Inhibition of fluorescein labeled probe binding to His-tagged human TYK2 pseudokinase domain (575-869 residues) by Morrison titration based HTRF assa...More data for this Ligand-Target Pair
TargetTyrosine-protein kinase ITK/TSK(Homo sapiens (Human))
Pfizer Inc

LigandPNGBDBM209866(PF-06651600 | US11111242, Example 5 | US9617258, E...)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12
Affinity DataKi:  0.0269nMpH: 7.5Assay Description:Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...More data for this Ligand-Target Pair
TargetGlutamate carboxypeptidase 2(Homo sapiens (Human))
THE JOHNS HOPKINS UNIVERSITY

US Patent
LigandPNGBDBM456923(US10736974, Compound DCIBC)
Show SMILES OC(=O)CC[C@H](NC(=O)NCCSCc1ccc(I)cc1)C(O)=O
Show InChI InChI=1S/C15H19IN2O5S/c16-11-3-1-10(2-4-11)9-24-8-7-17-15(23)18-12(14(21)22)5-6-13(19)20/h1-4,12H,5-9H2,(H,19,20)(H,21,22)(H2,17,18,23)/t12-/m0/s1
Affinity DataKi:  0.0300nMAssay Description:The PSMA inhibitory activity was determined using a modification of the fluorescence-based Amplex Red Glutamic Acid Assay. Briefly, lysates of LNCaP ...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetGlutamate carboxypeptidase 2(Homo sapiens (Human))
THE JOHNS HOPKINS UNIVERSITY

US Patent
LigandPNGBDBM456931(US10736974, Compound XY-58)
Show SMILES Cc1cc(Br)ccc1C(=O)NCCCC(=O)N[C@H](CNC(=O)N[C@@H](CCC(O)=O)C(O)=O)OC=O
Show InChI InChI=1S/C21H27BrN4O9/c1-12-9-13(22)4-5-14(12)19(31)23-8-2-3-16(28)26-17(35-11-27)10-24-21(34)25-15(20(32)33)6-7-18(29)30/h4-5,9,11,15,17H,2-3,6-8,10H2,1H3,(H,23,31)(H,26,28)(H,29,30)(H,32,33)(H2,24,25,34)/t15-,17-/m0/s1
Affinity DataKi:  0.0360nMAssay Description:The PSMA inhibitory activity was determined using a modification of the fluorescence-based Amplex Red Glutamic Acid Assay. Briefly, lysates of LNCaP ...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetNon-receptor tyrosine-protein kinase TYK2(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50530394(CHEMBL4561663)
Show SMILES NC(=O)c1ccccc1Nc1cc(Nc2ccc(F)cn2)ncc1C(N)=O
Show InChI InChI=1S/C18H15FN6O2/c19-10-5-6-15(22-8-10)25-16-7-14(12(9-23-16)18(21)27)24-13-4-2-1-3-11(13)17(20)26/h1-9H,(H2,20,26)(H2,21,27)(H2,22,23,24,25)
Affinity DataKi:  0.0600nMAssay Description:Inhibition of TYK2 JH2 (unknown origin) by morrison titration assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetNon-receptor tyrosine-protein kinase TYK2(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50530394(CHEMBL4561663)
Show SMILES NC(=O)c1ccccc1Nc1cc(Nc2ccc(F)cn2)ncc1C(N)=O
Show InChI InChI=1S/C18H15FN6O2/c19-10-5-6-15(22-8-10)25-16-7-14(12(9-23-16)18(21)27)24-13-4-2-1-3-11(13)17(20)26/h1-9H,(H2,20,26)(H2,21,27)(H2,22,23,24,25)
Affinity DataKi:  0.0600nMAssay Description:Inhibition of TYK2 JH2 (unknown origin) by morrison titration assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetNon-receptor tyrosine-protein kinase TYK2(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50519523(CHEMBL4440718)
Show SMILES [2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccccn2)cc1Nc1ccccc1S(C)(=O)=O
Show InChI InChI=1S/C18H18N6O3S/c1-19-18(25)17-13(21-12-7-3-4-8-14(12)28(2,26)27)11-16(23-24-17)22-15-9-5-6-10-20-15/h3-11H,1-2H3,(H,19,25)(H2,20,21,22,23)/i1D3
Affinity DataKi:  0.0700nMAssay Description:Inhibition of TYK2 JH2 (unknown origin) by morrison titration assayMore data for this Ligand-Target Pair
TargetNon-receptor tyrosine-protein kinase TYK2(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50519523(CHEMBL4440718)
Show SMILES [2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccccn2)cc1Nc1ccccc1S(C)(=O)=O
Show InChI InChI=1S/C18H18N6O3S/c1-19-18(25)17-13(21-12-7-3-4-8-14(12)28(2,26)27)11-16(23-24-17)22-15-9-5-6-10-20-15/h3-11H,1-2H3,(H,19,25)(H2,20,21,22,23)/i1D3
Affinity DataKi:  0.0700nMAssay Description:Inhibition of TYK2 JH2 (unknown origin) by morrison titration assayMore data for this Ligand-Target Pair
TargetGlutamate carboxypeptidase 2(Homo sapiens (Human))
THE JOHNS HOPKINS UNIVERSITY

US Patent
LigandPNGBDBM456929(US10736974, Compound XY-45)
Show SMILES OC(=O)CC[C@H](NC(=O)NC[C@@H](NC(=O)CCCNC(=O)c1ccc(cc1F)C1=CCCCC1)OC=O)C(O)=O
Show InChI InChI=1S/C26H33FN4O9/c27-19-13-17(16-5-2-1-3-6-16)8-9-18(19)24(36)28-12-4-7-21(33)31-22(40-15-32)14-29-26(39)30-20(25(37)38)10-11-23(34)35/h5,8-9,13,15,20,22H,1-4,6-7,10-12,14H2,(H,28,36)(H,31,33)(H,34,35)(H,37,38)(H2,29,30,39)/t20-,22-/m0/s1
Affinity DataKi:  0.100nMAssay Description:The PSMA inhibitory activity was determined using a modification of the fluorescence-based Amplex Red Glutamic Acid Assay. Briefly, lysates of LNCaP ...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetProteasome subunit beta type-5(Homo sapiens (Human))
The University of Melbourne

Curated by ChEMBL
LigandPNGBDBM50550643(CHEMBL4749207)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(O)cc1)B(O)O
Show InChI InChI=1S/C22H29BN2O5/c1-15(2)12-20(23(29)30)25-22(28)19(13-16-6-4-3-5-7-16)24-21(27)14-17-8-10-18(26)11-9-17/h3-11,15,19-20,26,29-30H,12-14H2,1-2H3,(H,24,27)(H,25,28)/t19-,20-/m0/s1
Affinity DataKi:  0.130nMAssay Description:Binding affinity to human 20S constitutive proteasome beta 5 subunit assessed as equilibrium constant using fluorogenic peptide Ac-WLA-AMC as substra...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase TXK(Homo sapiens (Human))
Pfizer Inc

LigandPNGBDBM209866(PF-06651600 | US11111242, Example 5 | US9617258, E...)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12
Affinity DataKi:  0.131nMpH: 7.5Assay Description:Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...More data for this Ligand-Target Pair
TargetProstaglandin D2 receptor 2(Homo sapiens (Human))
Merck

Curated by ChEMBL
LigandPNGBDBM210759(US9290454, 4.4)
Show SMILES C[C@@H](NC(=O)c1ccc2c(c1)cc(CCCCC(O)=O)n(-c1ccc(F)cc1)c2=O)c1ccc(F)cc1
Show InChI InChI=1S/C29H26F2N2O4/c1-18(19-6-9-22(30)10-7-19)32-28(36)20-8-15-26-21(16-20)17-25(4-2-3-5-27(34)35)33(29(26)37)24-13-11-23(31)12-14-24/h6-18H,2-5H2,1H3,(H,32,36)(H,34,35)/t18-/m1/s1
Affinity DataKi:  0.230nMAssay Description:Antagonist activity at CRTh2 (unknown origin) assessed as inhibition of CD11b activationMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetGlutamate carboxypeptidase 2(Homo sapiens (Human))
THE JOHNS HOPKINS UNIVERSITY

US Patent
LigandPNGBDBM456920(US10736974, Entry 23)
Show SMILES CSc1ccc(cc1)C(=O)NCCCC(=O)N[C@H](CNC(=O)N[C@@H](CCC(O)=O)C(O)=O)OC=O
Show InChI InChI=1S/C21H28N4O9S/c1-35-14-6-4-13(5-7-14)19(30)22-10-2-3-16(27)25-17(34-12-26)11-23-21(33)24-15(20(31)32)8-9-18(28)29/h4-7,12,15,17H,2-3,8-11H2,1H3,(H,22,30)(H,25,27)(H,28,29)(H,31,32)(H2,23,24,33)/t15-,17-/m0/s1
Affinity DataKi:  0.260nMAssay Description:The PSMA inhibitory activity was determined using a modification of the fluorescence-based Amplex Red Glutamic Acid Assay. Briefly, lysates of LNCaP ...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetGlutamate carboxypeptidase 2(Homo sapiens (Human))
THE JOHNS HOPKINS UNIVERSITY

US Patent
LigandPNGBDBM456925(US10736974, Compound YC-I-26)
Show SMILES OC(=O)CC[C@H](NC(=O)NC[C@@H](NC(=O)CCCNC(=O)c1ccc(F)cc1)OC=O)C(O)=O
Show InChI InChI=1S/C20H25FN4O9/c21-13-5-3-12(4-6-13)18(30)22-9-1-2-15(27)25-16(34-11-26)10-23-20(33)24-14(19(31)32)7-8-17(28)29/h3-6,11,14,16H,1-2,7-10H2,(H,22,30)(H,25,27)(H,28,29)(H,31,32)(H2,23,24,33)/t14-,16-/m0/s1
Affinity DataKi:  0.300nMAssay Description:The PSMA inhibitory activity was determined using a modification of the fluorescence-based Amplex Red Glutamic Acid Assay. Briefly, lysates of LNCaP ...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetGlutamate carboxypeptidase 2(Homo sapiens (Human))
THE JOHNS HOPKINS UNIVERSITY

US Patent
LigandPNGBDBM456914(US10736974, Compound XY-43 | US10736974, Entry 17)
Show SMILES OC(=O)CC[C@H](NC(=O)O[C@@H](CCCCNC(=O)c1ccc(I)cc1F)OC=O)C(O)=O
Show InChI InChI=1S/C19H22FIN2O9/c20-13-9-11(21)4-5-12(13)17(27)22-8-2-1-3-16(31-10-24)32-19(30)23-14(18(28)29)6-7-15(25)26/h4-5,9-10,14,16H,1-3,6-8H2,(H,22,27)(H,23,30)(H,25,26)(H,28,29)/t14-,16-/m0/s1
Affinity DataKi:  0.320nMAssay Description:The PSMA inhibitory activity was determined using a modification of the fluorescence-based Amplex Red Glutamic Acid Assay. Briefly, lysates of LNCaP ...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetGlutamate carboxypeptidase 2(Homo sapiens (Human))
THE JOHNS HOPKINS UNIVERSITY

US Patent
LigandPNGBDBM456914(US10736974, Compound XY-43 | US10736974, Entry 17)
Show SMILES OC(=O)CC[C@H](NC(=O)O[C@@H](CCCCNC(=O)c1ccc(I)cc1F)OC=O)C(O)=O
Show InChI InChI=1S/C19H22FIN2O9/c20-13-9-11(21)4-5-12(13)17(27)22-8-2-1-3-16(31-10-24)32-19(30)23-14(18(28)29)6-7-15(25)26/h4-5,9-10,14,16H,1-3,6-8H2,(H,22,27)(H,23,30)(H,25,26)(H,28,29)/t14-,16-/m0/s1
Affinity DataKi:  0.320nMAssay Description:The PSMA inhibitory activity was determined using a modification of the fluorescence-based Amplex Red Glutamic Acid Assay. Briefly, lysates of LNCaP ...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetGlutamate carboxypeptidase 2(Homo sapiens (Human))
THE JOHNS HOPKINS UNIVERSITY

US Patent
LigandPNGBDBM456927(US10736974, Compound C8)
Show SMILES OC(=O)CC[C@H](NC(=O)NCCCCCNC(=O)c1cncc(I)c1)C(O)=O
Show InChI InChI=1S/C17H23IN4O6/c18-12-8-11(9-19-10-12)15(25)20-6-2-1-3-7-21-17(28)22-13(16(26)27)4-5-14(23)24/h8-10,13H,1-7H2,(H,20,25)(H,23,24)(H,26,27)(H2,21,22,28)/t13-/m0/s1
Affinity DataKi:  0.350nMAssay Description:The PSMA inhibitory activity was determined using a modification of the fluorescence-based Amplex Red Glutamic Acid Assay. Briefly, lysates of LNCaP ...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetGlutamate carboxypeptidase 2(Homo sapiens (Human))
THE JOHNS HOPKINS UNIVERSITY

US Patent
LigandPNGBDBM456921(US10736974, Entry 24)
Show SMILES OC(=O)CC[C@H](NC(=O)NC[C@@H](NC(=O)CCCNC(=O)c1ccc(cc1F)-c1ccccc1)OC=O)C(O)=O
Show InChI InChI=1S/C26H29FN4O9/c27-19-13-17(16-5-2-1-3-6-16)8-9-18(19)24(36)28-12-4-7-21(33)31-22(40-15-32)14-29-26(39)30-20(25(37)38)10-11-23(34)35/h1-3,5-6,8-9,13,15,20,22H,4,7,10-12,14H2,(H,28,36)(H,31,33)(H,34,35)(H,37,38)(H2,29,30,39)/t20-,22-/m0/s1
Affinity DataKi:  0.400nMAssay Description:The PSMA inhibitory activity was determined using a modification of the fluorescence-based Amplex Red Glutamic Acid Assay. Briefly, lysates of LNCaP ...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetProstaglandin D2 receptor 2(Homo sapiens (Human))
Merck

Curated by ChEMBL
LigandPNGBDBM210749(US9290454, 3.1)
Show SMILES OC(=O)CCCCc1cc2cc(ccc2c(=O)n1-c1ccc(F)cc1)C(=O)N[C@@H]1CCCc2ccccc12
Show InChI InChI=1S/C31H29FN2O4/c32-23-13-15-24(16-14-23)34-25(8-2-4-11-29(35)36)19-22-18-21(12-17-27(22)31(34)38)30(37)33-28-10-5-7-20-6-1-3-9-26(20)28/h1,3,6,9,12-19,28H,2,4-5,7-8,10-11H2,(H,33,37)(H,35,36)/t28-/m1/s1
Affinity DataKi:  0.400nMAssay Description:Antagonist activity at CRTh2 (unknown origin) assessed as inhibition of CD11b activationMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMu-type opioid receptor(Homo sapiens (Human))
Fudan University

Curated by ChEMBL
LigandPNGBDBM50463297(CHEMBL4246433)
Show SMILES COc1ccc(cc1)C(O)[C@@]1(C)C[C@]23CC[C@]1(OC)[C@@H]1Oc4c5c(C[C@H]2N(CC2CC2)CC[C@@]315)ccc4OC
Show InChI InChI=1S/C33H41NO5/c1-30(28(35)21-7-10-23(36-2)11-8-21)19-31-13-14-33(30,38-4)29-32(31)15-16-34(18-20-5-6-20)25(31)17-22-9-12-24(37-3)27(39-29)26(22)32/h7-12,20,25,28-29,35H,5-6,13-19H2,1-4H3/t25-,28?,29-,30-,31-,32+,33+/m1/s1
Affinity DataKi:  0.400nMAssay Description:Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes after 30 mins by liquid scintillation counting analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetKappa-type opioid receptor(Homo sapiens (Human))
Fudan University

Curated by ChEMBL
LigandPNGBDBM50463294(CHEMBL4249256)
Show SMILES COc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@]1(OC)C=C[C@@]35C[C@@H]1C(=O)c1ccccc1
Show InChI InChI=1S/C31H33NO4/c1-34-23-11-10-21-16-24-29-12-13-31(35-2,22(17-29)26(33)20-6-4-3-5-7-20)28-30(29,25(21)27(23)36-28)14-15-32(24)18-19-8-9-19/h3-7,10-13,19,22,24,28H,8-9,14-18H2,1-2H3/t22-,24-,28-,29-,30+,31-/m1/s1
Affinity DataKi:  0.400nMAssay Description:Displacement of [3H]U69,593 from human KOR expressed in CHO cell membranes after 30 mins by liquid scintillation counting analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetKappa-type opioid receptor(Homo sapiens (Human))
Fudan University

Curated by ChEMBL
LigandPNGBDBM50506108(CHEMBL4449252)
Show SMILES COc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@]1(CC[C@@]35C[C@@H]1c1ccc(NC(=O)c2ccccc2)cc1)OC
Show InChI InChI=1S/C37H40N2O4/c1-41-29-15-12-26-20-30-35-16-17-37(42-2,34-36(35,31(26)32(29)43-34)18-19-39(30)22-23-8-9-23)28(21-35)24-10-13-27(14-11-24)38-33(40)25-6-4-3-5-7-25/h3-7,10-15,23,28,30,34H,8-9,16-22H2,1-2H3,(H,38,40)/t28-,30-,34-,35-,36+,37-/m1/s1
Affinity DataKi:  0.470nMAssay Description:Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation countingMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetDual specificity protein kinase TTK(Homo sapiens (Human))
Jilin University

Curated by ChEMBL
LigandPNGBDBM50512455(CHEMBL4436510)
Show SMILES Cc1nc(ccc1Nc1nc(NC(C)(C)CO)c2c(c[nH]c2n1)C#N)N1CCOCC1
Show InChI InChI=1S/C21H26N8O2/c1-13-15(4-5-16(24-13)29-6-8-31-9-7-29)25-20-26-18-17(14(10-22)11-23-18)19(27-20)28-21(2,3)12-30/h4-5,11,30H,6-9,12H2,1-3H3,(H3,23,25,26,27,28)
Affinity DataKi: <0.5nMAssay Description:Inhibition of MPS1 (510 to 857 residues) catalytic domain (unknown origin) expressed in Escherichia coli after 15 mins by mass-spectrometry analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetDual specificity protein kinase TTK(Homo sapiens (Human))
Jilin University

Curated by ChEMBL
LigandPNGBDBM50512458(CHEMBL4450240)
Show SMILES Cc1nc(ccc1Nc1nc(NC2CCOCC2)c2c(c[nH]c2n1)C#N)N1CCOCC1
Show InChI InChI=1S/C22H26N8O2/c1-14-17(2-3-18(25-14)30-6-10-32-11-7-30)27-22-28-20-19(15(12-23)13-24-20)21(29-22)26-16-4-8-31-9-5-16/h2-3,13,16H,4-11H2,1H3,(H3,24,26,27,28,29)
Affinity DataKi: <0.5nMAssay Description:Inhibition of MPS1 (510 to 857 residues) catalytic domain (unknown origin) expressed in Escherichia coli after 15 mins by mass-spectrometry analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCytoplasmic tyrosine-protein kinase BMX(Homo sapiens (Human))
Pfizer Inc

LigandPNGBDBM209866(PF-06651600 | US11111242, Example 5 | US9617258, E...)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12
Affinity DataKi:  0.545nMpH: 7.5Assay Description:Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...More data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Homo sapiens (Human))
Fudan University

Curated by ChEMBL
LigandPNGBDBM50463297(CHEMBL4246433)
Show SMILES COc1ccc(cc1)C(O)[C@@]1(C)C[C@]23CC[C@]1(OC)[C@@H]1Oc4c5c(C[C@H]2N(CC2CC2)CC[C@@]315)ccc4OC
Show InChI InChI=1S/C33H41NO5/c1-30(28(35)21-7-10-23(36-2)11-8-21)19-31-13-14-33(30,38-4)29-32(31)15-16-34(18-20-5-6-20)25(31)17-22-9-12-24(37-3)27(39-29)26(22)32/h7-12,20,25,28-29,35H,5-6,13-19H2,1-4H3/t25-,28?,29-,30-,31-,32+,33+/m1/s1
Affinity DataKi:  0.600nMAssay Description:Displacement of [3H]U69,593 from human KOR expressed in CHO cell membranes after 30 mins by liquid scintillation counting analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetAdenosine receptor A2a(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50368791(CHEMBL4171931)
Show SMILES Nc1nc(NCCCCCNC(=O)c2ccc(cc2)S(F)(=O)=O)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C20H21FN8O4S/c21-34(31,32)14-8-6-13(7-9-14)17(30)23-10-2-1-3-11-24-19-26-18(22)29-20(27-19)25-16(28-29)15-5-4-12-33-15/h4-9,12H,1-3,10-11H2,(H,23,30)(H3,22,24,25,26,27,28)
Affinity DataKi:  0.617nMAssay Description:Displacement of [3H]ZM241385 human A2AR (1 to 316 residues) expressed in Pichia pastoris SMD1168 cell membranes incubated for 3 hrsMore data for this Ligand-Target Pair
TargetSomatostatin receptor type 3(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50369890(CHEMBL1237140 | CHEMBL1788167)
Show SMILES CCCCC1(CCCC)N[C@@H](Cc2c1[nH]c1ccccc21)c1nc(c[nH]1)-c1ccccc1
Show InChI InChI=1S/C28H34N4/c1-3-5-16-28(17-6-4-2)26-22(21-14-10-11-15-23(21)30-26)18-24(32-28)27-29-19-25(31-27)20-12-8-7-9-13-20/h7-15,19,24,30,32H,3-6,16-18H2,1-2H3,(H,29,31)/t24-/m0/s1
Affinity DataKi:  0.640nMAssay Description:Displacement of [125I]SS14 from human SST3 expressed in CHO membrane after 60 to 90 mins by scintillation countingMore data for this Ligand-Target Pair
TargetTyrosine-protein kinase Tec(Homo sapiens (Human))
Pfizer Inc

LigandPNGBDBM209866(PF-06651600 | US11111242, Example 5 | US9617258, E...)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12
Affinity DataKi:  0.679nMpH: 7.5Assay Description:Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...More data for this Ligand-Target Pair
TargetNon-receptor tyrosine-protein kinase TYK2(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50530395(CHEMBL4444178)
Show SMILES [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1ccccc1S(C)(=O)=O
Show InChI InChI=1S/C17H19N5O4S/c1-18-17(24)15-12(9-14(21-22-15)20-16(23)10-7-8-10)19-11-5-3-4-6-13(11)27(2,25)26/h3-6,9-10H,7-8H2,1-2H3,(H,18,24)(H2,19,20,21,23)/i1D3
Affinity DataKi:  0.800nMAssay Description:Inhibition of TYK2 JH2 (unknown origin) by morrison titration assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetNon-receptor tyrosine-protein kinase TYK2(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50530395(CHEMBL4444178)
Show SMILES [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1ccccc1S(C)(=O)=O
Show InChI InChI=1S/C17H19N5O4S/c1-18-17(24)15-12(9-14(21-22-15)20-16(23)10-7-8-10)19-11-5-3-4-6-13(11)27(2,25)26/h3-6,9-10H,7-8H2,1-2H3,(H,18,24)(H2,19,20,21,23)/i1D3
Affinity DataKi:  0.800nMAssay Description:Inhibition of TYK2 JH2 (unknown origin) by morrison titration assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetSomatostatin receptor type 3(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50021074(CHEMBL3287628)
Show SMILES Clc1ccc(CN[C@H]2CCCC[C@H]2NC(=O)c2ccc3ccccc3c2)cc1Cl
Show InChI InChI=1S/C24H24Cl2N2O/c25-20-12-9-16(13-21(20)26)15-27-22-7-3-4-8-23(22)28-24(29)19-11-10-17-5-1-2-6-18(17)14-19/h1-2,5-6,9-14,22-23,27H,3-4,7-8,15H2,(H,28,29)/t22-,23+/m0/s1
Affinity DataKi:  0.815nMAssay Description:Displacement of [125I]SS14 from human SST3 expressed in CHO membrane after 60 to 90 mins by scintillation countingMore data for this Ligand-Target Pair
TargetAcetylcholine-binding protein(Lymnaea stagnalis)
Fudan University

Curated by ChEMBL
LigandPNGBDBM50520722(CHEMBL4554047)
Show SMILES Clc1ccc(C[C@@]2(COc3cccnc3)CCCNC2)cc1Cl
Show InChI InChI=1S/C18H20Cl2N2O/c19-16-5-4-14(9-17(16)20)10-18(6-2-8-22-12-18)13-23-15-3-1-7-21-11-15/h1,3-5,7,9,11,22H,2,6,8,10,12-13H2/t18-/m0/s1
Affinity DataKi:  0.860nMAssay Description:Displacement of [3H]epibatidine from Lymnaea stagnalis acetylcholine-binding protein incubated for 60 mins followed by 3 hrs incubation in dark condi...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetAdenosine receptor A2a(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50368789(CHEMBL4164058)
Show SMILES Nc1nc(NCCCCNC(=O)c2ccc(cc2)S(F)(=O)=O)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C19H19FN8O4S/c20-33(30,31)13-7-5-12(6-8-13)16(29)22-9-1-2-10-23-18-25-17(21)28-19(26-18)24-15(27-28)14-4-3-11-32-14/h3-8,11H,1-2,9-10H2,(H,22,29)(H3,21,23,24,25,26,27)
Affinity DataKi:  0.891nMAssay Description:Displacement of [3H]ZM241385 human A2AR (1 to 316 residues) expressed in Pichia pastoris SMD1168 cell membranes incubated for 3 hrsMore data for this Ligand-Target Pair
TargetGlutamate carboxypeptidase 2(Homo sapiens (Human))
THE JOHNS HOPKINS UNIVERSITY

US Patent
LigandPNGBDBM456906(US10736974, Compound XY-26 | US10736974, Entry 9)
Show SMILES OC(=O)CC[C@H](NC(=O)O[C@@H](CCCCNC(=O)c1ccc(I)cc1)OC=O)C(O)=O
Show InChI InChI=1S/C19H23IN2O9/c20-13-6-4-12(5-7-13)17(26)21-10-2-1-3-16(30-11-23)31-19(29)22-14(18(27)28)8-9-15(24)25/h4-7,11,14,16H,1-3,8-10H2,(H,21,26)(H,22,29)(H,24,25)(H,27,28)/t14-,16-/m0/s1
Affinity DataKi:  0.900nMAssay Description:The PSMA inhibitory activity was determined using a modification of the fluorescence-based Amplex Red Glutamic Acid Assay. Briefly, lysates of LNCaP ...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetGlutamate carboxypeptidase 2(Homo sapiens (Human))
THE JOHNS HOPKINS UNIVERSITY

US Patent
LigandPNGBDBM456906(US10736974, Compound XY-26 | US10736974, Entry 9)
Show SMILES OC(=O)CC[C@H](NC(=O)O[C@@H](CCCCNC(=O)c1ccc(I)cc1)OC=O)C(O)=O
Show InChI InChI=1S/C19H23IN2O9/c20-13-6-4-12(5-7-13)17(26)21-10-2-1-3-16(30-11-23)31-19(29)22-14(18(27)28)8-9-15(24)25/h4-7,11,14,16H,1-3,8-10H2,(H,21,26)(H,22,29)(H,24,25)(H,27,28)/t14-,16-/m0/s1
Affinity DataKi:  0.900nMAssay Description:The PSMA inhibitory activity was determined using a modification of the fluorescence-based Amplex Red Glutamic Acid Assay. Briefly, lysates of LNCaP ...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetAdenosine receptor A2a(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50368790(CHEMBL4159904)
Show SMILES Nc1nc(NCCCNC(=O)c2ccc(cc2)S(F)(=O)=O)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C18H17FN8O4S/c19-32(29,30)12-6-4-11(5-7-12)15(28)21-8-2-9-22-17-24-16(20)27-18(25-17)23-14(26-27)13-3-1-10-31-13/h1,3-7,10H,2,8-9H2,(H,21,28)(H3,20,22,23,24,25,26)
Affinity DataKi:  1nMAssay Description:Displacement of [3H]ZM241385 human A2AR (1 to 316 residues) expressed in Pichia pastoris SMD1168 cell membranes incubated for 3 hrsMore data for this Ligand-Target Pair
TargetReplicase polyprotein 1a(2019-nCoV)
Pfizer Inc.

US Patent
LigandPNGBDBM510127(Methyl {(2S)-1-[(1R,2S,5S)-2-({(1S)-1-cyano-2-[(3S...)
Show SMILES COC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N)C2(C)C)C(C)(C)C
Show InChI InChI=1S/C23H35N5O5/c1-22(2,3)17(27-21(32)33-6)20(31)28-11-14-15(23(14,4)5)16(28)19(30)26-13(10-24)9-12-7-8-25-18(12)29/h12-17H,7-9,11H2,1-6H3,(H,25,29)(H,26,30)(H,27,32)/t12-,13-,14-,15-,16-,17+/m0/s1
Affinity DataKi:  1nMAssay Description:The proteolytic activity of the main protease, 3CLpro, of SARS-CoV-2 was monitored using a continuous fluorescence resonance energy transfer (FRET) a...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCannabinoid receptor 1(Homo sapiens (Human))
Bayer HealthCare

Curated by ChEMBL
LigandPNGBDBM21278(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
Affinity DataKi:  1.10nMAssay Description:Displacement of [3H]CP559440 from human CB1 receptor expressed in HEK293 cellsMore data for this Ligand-Target Pair
TargetGlutamate carboxypeptidase 2(Homo sapiens (Human))
THE JOHNS HOPKINS UNIVERSITY

US Patent
LigandPNGBDBM456926(US10736974, Compound DCFPyL)
Show SMILES OC(=O)CC[C@H](NC(=O)NCCCCCNC(=O)c1ccc(F)nc1)C(O)=O
Show InChI InChI=1S/C17H23FN4O6/c18-13-6-4-11(10-21-13)15(25)19-8-2-1-3-9-20-17(28)22-12(16(26)27)5-7-14(23)24/h4,6,10,12H,1-3,5,7-9H2,(H,19,25)(H,23,24)(H,26,27)(H2,20,22,28)/t12-/m0/s1
Affinity DataKi:  1.10nMAssay Description:The PSMA inhibitory activity was determined using a modification of the fluorescence-based Amplex Red Glutamic Acid Assay. Briefly, lysates of LNCaP ...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetProstaglandin D2 receptor 2(Homo sapiens (Human))
Merck

Curated by ChEMBL
LigandPNGBDBM50449263(CHEMBL3125333)
Show SMILES OC(=O)CCCCc1nc2cc(ccc2c(=O)n1-c1ccc(F)cc1)C1=NOC2(C1)Cc1ccccc1C2
Show InChI InChI=1S/C30H26FN3O4/c31-22-10-12-23(13-11-22)34-27(7-3-4-8-28(35)36)32-25-15-19(9-14-24(25)29(34)37)26-18-30(38-33-26)16-20-5-1-2-6-21(20)17-30/h1-2,5-6,9-15H,3-4,7-8,16-18H2,(H,35,36)
Affinity DataKi:  1.10nMAssay Description:Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins follow...More data for this Ligand-Target Pair
TargetProstaglandin D2 receptor 2(Homo sapiens (Human))
Merck

Curated by ChEMBL
LigandPNGBDBM210750(US9290454, 3.2)
Show SMILES OC(=O)CCCCc1cc2cc(ccc2c(=O)n1-c1ccc(F)cc1)C(=O)N[C@@H]1CCCc2cc(F)ccc12
Show InChI InChI=1S/C31H28F2N2O4/c32-22-9-12-24(13-10-22)35-25(5-1-2-7-29(36)37)18-21-16-20(8-14-27(21)31(35)39)30(38)34-28-6-3-4-19-17-23(33)11-15-26(19)28/h8-18,28H,1-7H2,(H,34,38)(H,36,37)/t28-/m1/s1
Affinity DataKi:  1.30nMAssay Description:Antagonist activity at CRTh2 (unknown origin) assessed as inhibition of CD11b activationMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetSomatostatin receptor type 3(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50110470(CHEMBL3605798)
Show SMILES Cc1ccc(cc1)-c1c[nH]c(n1)C1(CCCC1)NCCCc1ccccc1
Show InChI InChI=1S/C24H29N3/c1-19-11-13-21(14-12-19)22-18-25-23(27-22)24(15-5-6-16-24)26-17-7-10-20-8-3-2-4-9-20/h2-4,8-9,11-14,18,26H,5-7,10,15-17H2,1H3,(H,25,27)
Affinity DataKi:  1.30nMAssay Description:Displacement of [125I]SS-14 from human SSTR3 expressed in CHO cells after 60 to 90 minsMore data for this Ligand-Target Pair
TargetBcl2-associated agonist of cell death(Homo sapiens (Human))
Abbott Laboratories

Curated by ChEMBL
LigandPNGBDBM50274325((R)-4-(4-((2-(4-Chlorophenyl)-5,5-dimethylcyclohex...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(CC2=C(CCC(C)(C)C2)c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C44H53ClN6O5S2/c1-44(2)22-20-40(32-10-14-35(45)15-11-32)34(29-44)30-49-24-26-50(27-25-49)37-16-12-33(13-17-37)43(52)47-58(55,56)39-18-19-41(42(28-39)51(53)54)46-36(21-23-48(3)4)31-57-38-8-6-5-7-9-38/h5-19,28,36,46H,20-27,29-31H2,1-4H3,(H,47,52)/t36-/m1/s1
Affinity DataKi:  1.40nMAssay Description:Displacement of fluorescein labeled BAD peptide from Bcl-XL (unknown origin) by fluorescence polarization assayMore data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50368792(CHEMBL4167502)
Show SMILES Nc1nc(NCCCCCN(CC#C)C(=O)c2ccc(cc2)S(F)(=O)=O)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C23H23FN8O4S/c1-2-13-31(20(33)16-8-10-17(11-9-16)37(24,34)35)14-5-3-4-12-26-22-28-21(25)32-23(29-22)27-19(30-32)18-7-6-15-36-18/h1,6-11,15H,3-5,12-14H2,(H3,25,26,27,28,29,30)
Affinity DataKi:  1.5nMAssay Description:Displacement of [3H]ZM241385 human A2AR (1 to 316 residues) expressed in Pichia pastoris SMD1168 cell membranes incubated for 3 hrsMore data for this Ligand-Target Pair
TargetProstaglandin D2 receptor 2(Homo sapiens (Human))
Merck

Curated by ChEMBL
LigandPNGBDBM50449259(CHEMBL3125329)
Show SMILES CCCCC1(CC(=NO1)c1ccc2c(c1)nc(CCCCC(O)=O)n(-c1ccc(F)cc1)c2=O)c1ccccc1
Show InChI InChI=1S/C32H32FN3O4/c1-2-3-19-32(23-9-5-4-6-10-23)21-28(35-40-32)22-13-18-26-27(20-22)34-29(11-7-8-12-30(37)38)36(31(26)39)25-16-14-24(33)15-17-25/h4-6,9-10,13-18,20H,2-3,7-8,11-12,19,21H2,1H3,(H,37,38)
Affinity DataKi:  1.60nMAssay Description:Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins follow...More data for this Ligand-Target Pair
TargetProstaglandin D2 receptor 2(Homo sapiens (Human))
Merck

Curated by ChEMBL
LigandPNGBDBM50449257(CHEMBL3125327)
Show SMILES CCC1(CC(=NO1)c1ccc2c(c1)nc(CCCCC(O)=O)n(-c1ccc(F)cc1)c2=O)c1ccccc1
Show InChI InChI=1S/C30H28FN3O4/c1-2-30(21-8-4-3-5-9-21)19-26(33-38-30)20-12-17-24-25(18-20)32-27(10-6-7-11-28(35)36)34(29(24)37)23-15-13-22(31)14-16-23/h3-5,8-9,12-18H,2,6-7,10-11,19H2,1H3,(H,35,36)
Affinity DataKi:  1.80nMAssay Description:Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins follow...More data for this Ligand-Target Pair
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