Compile Data Set for Download or QSAR
Found 4435 with Last Name = 'saiah' and Initial = 'e'
TargetCoagulation factor VII(Homo sapiens (Human))
Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL
LigandPNGBDBM50437440(CHEMBL2409219)
Show SMILES COc1cc([C@@H]2Nc3ccc(cc3[C@@H]3[C@H]2Cc2ccccc32)C(N)=N)c(cc1O)-c1ccccc1C(O)=O
Show InChI InChI=1S/C31H27N3O4/c1-38-27-15-22(21(14-26(27)35)19-8-4-5-9-20(19)31(36)37)29-24-12-16-6-2-3-7-18(16)28(24)23-13-17(30(32)33)10-11-25(23)34-29/h2-11,13-15,24,28-29,34-35H,12H2,1H3,(H3,32,33)(H,36,37)/t24-,28-,29+/m1/s1
Affinity DataKi:  0.620nMAssay Description:Inhibition of recombinant human coagulation factor 7AMore data for this Ligand-Target Pair
TargetCoagulation factor VII(Homo sapiens (Human))
Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL
LigandPNGBDBM50437438(CHEMBL2409314)
Show SMILES COc1cc([C@@H]2Nc3ccc(cc3[C@@H]3[C@H]2Cc2ccccc32)C(N)=N)c(cc1O)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C31H27N3O4/c1-38-27-15-22(21(14-26(27)35)16-6-8-17(9-7-16)31(36)37)29-24-12-18-4-2-3-5-20(18)28(24)23-13-19(30(32)33)10-11-25(23)34-29/h2-11,13-15,24,28-29,34-35H,12H2,1H3,(H3,32,33)(H,36,37)/t24-,28-,29+/m1/s1
Affinity DataKi:  1.90nMAssay Description:Inhibition of recombinant human coagulation factor 7AMore data for this Ligand-Target Pair
TargetCoagulation factor VII(Homo sapiens (Human))
Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL
LigandPNGBDBM50437439(CHEMBL2409220)
Show SMILES COc1cc([C@@H]2Nc3ccc(cc3[C@@H]3[C@H]2Cc2ccccc32)C(N)=N)c(cc1O)-c1cccc(c1)C(O)=O
Show InChI InChI=1S/C31H27N3O4/c1-38-27-15-22(21(14-26(27)35)16-6-4-7-19(11-16)31(36)37)29-24-12-17-5-2-3-8-20(17)28(24)23-13-18(30(32)33)9-10-25(23)34-29/h2-11,13-15,24,28-29,34-35H,12H2,1H3,(H3,32,33)(H,36,37)/t24-,28-,29+/m1/s1
Affinity DataKi:  8.10nMAssay Description:Inhibition of recombinant human coagulation factor 7AMore data for this Ligand-Target Pair
TargetCoagulation factor X(Homo sapiens (Human))
Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL
LigandPNGBDBM50437440(CHEMBL2409219)
Show SMILES COc1cc([C@@H]2Nc3ccc(cc3[C@@H]3[C@H]2Cc2ccccc32)C(N)=N)c(cc1O)-c1ccccc1C(O)=O
Show InChI InChI=1S/C31H27N3O4/c1-38-27-15-22(21(14-26(27)35)19-8-4-5-9-20(19)31(36)37)29-24-12-16-6-2-3-7-18(16)28(24)23-13-17(30(32)33)10-11-25(23)34-29/h2-11,13-15,24,28-29,34-35H,12H2,1H3,(H3,32,33)(H,36,37)/t24-,28-,29+/m1/s1
Affinity DataKi:  16nMAssay Description:Inhibition of purified human coagulation factor 10aMore data for this Ligand-Target Pair
TargetCoagulation factor VII(Homo sapiens (Human))
Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL
LigandPNGBDBM50437441(CHEMBL2409218)
Show SMILES COc1cc(ccc1O)[C@@H]1Nc2ccc(cc2[C@@H]2[C@H]1Cc1ccccc21)C(N)=N
Show InChI InChI=1S/C24H23N3O2/c1-29-21-12-14(7-9-20(21)28)23-18-10-13-4-2-3-5-16(13)22(18)17-11-15(24(25)26)6-8-19(17)27-23/h2-9,11-12,18,22-23,27-28H,10H2,1H3,(H3,25,26)/t18-,22-,23+/m1/s1
Affinity DataKi:  160nMAssay Description:Inhibition of recombinant human coagulation factor 7AMore data for this Ligand-Target Pair
TargetTyrosine-protein phosphatase non-receptor type 1(Homo sapiens (Human))
Wyeth Research

Curated by ChEMBL
LigandPNGBDBM50206997(2-(5-(3-(1-(benzylsulfonyl)piperidin-4-ylamino)phe...)
Show SMILES OC(=O)COc1c(Br)c(sc1-c1nnn[nH]1)-c1cccc(NC2CCN(CC2)S(=O)(=O)Cc2ccccc2)c1
Show InChI InChI=1S/C25H25BrN6O5S2/c26-21-22(37-14-20(33)34)24(25-28-30-31-29-25)38-23(21)17-7-4-8-19(13-17)27-18-9-11-32(12-10-18)39(35,36)15-16-5-2-1-3-6-16/h1-8,13,18,27H,9-12,14-15H2,(H,33,34)(H,28,29,30,31)
Affinity DataKi:  300nMAssay Description:Inhibition of PTP1B assessed as pNPP hydrolysisMore data for this Ligand-Target Pair
TargetCoagulation factor X(Homo sapiens (Human))
Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL
LigandPNGBDBM50437441(CHEMBL2409218)
Show SMILES COc1cc(ccc1O)[C@@H]1Nc2ccc(cc2[C@@H]2[C@H]1Cc1ccccc21)C(N)=N
Show InChI InChI=1S/C24H23N3O2/c1-29-21-12-14(7-9-20(21)28)23-18-10-13-4-2-3-5-16(13)22(18)17-11-15(24(25)26)6-8-19(17)27-23/h2-9,11-12,18,22-23,27-28H,10H2,1H3,(H3,25,26)/t18-,22-,23+/m1/s1
Affinity DataKi: >500nMAssay Description:Inhibition of purified human coagulation factor 10aMore data for this Ligand-Target Pair
TargetTyrosine-protein phosphatase non-receptor type 1(Homo sapiens (Human))
Wyeth Research

Curated by ChEMBL
LigandPNGBDBM50206991(2-(5-(3-(1-(benzylsulfonyl)piperidin-4-yloxy)pheny...)
Show SMILES Cc1c(OCC(O)=O)c(sc1-c1cccc(OC2CCN(CC2)S(=O)(=O)Cc2ccccc2)c1)-c1nnn[nH]1
Show InChI InChI=1S/C26H27N5O6S2/c1-17-23(36-15-22(32)33)25(26-27-29-30-28-26)38-24(17)19-8-5-9-21(14-19)37-20-10-12-31(13-11-20)39(34,35)16-18-6-3-2-4-7-18/h2-9,14,20H,10-13,15-16H2,1H3,(H,32,33)(H,27,28,29,30)
Affinity DataKi:  1.30E+3nMAssay Description:Inhibition of PTP1B assessed as pNPP hydrolysisMore data for this Ligand-Target Pair
TargetCoagulation factor X(Homo sapiens (Human))
Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL
LigandPNGBDBM50437438(CHEMBL2409314)
Show SMILES COc1cc([C@@H]2Nc3ccc(cc3[C@@H]3[C@H]2Cc2ccccc32)C(N)=N)c(cc1O)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C31H27N3O4/c1-38-27-15-22(21(14-26(27)35)16-6-8-17(9-7-16)31(36)37)29-24-12-18-4-2-3-5-20(18)28(24)23-13-19(30(32)33)10-11-25(23)34-29/h2-11,13-15,24,28-29,34-35H,12H2,1H3,(H3,32,33)(H,36,37)/t24-,28-,29+/m1/s1
Affinity DataKi:  1.30E+3nMAssay Description:Inhibition of purified human coagulation factor 10aMore data for this Ligand-Target Pair
TargetCoagulation factor X(Homo sapiens (Human))
Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL
LigandPNGBDBM50437439(CHEMBL2409220)
Show SMILES COc1cc([C@@H]2Nc3ccc(cc3[C@@H]3[C@H]2Cc2ccccc32)C(N)=N)c(cc1O)-c1cccc(c1)C(O)=O
Show InChI InChI=1S/C31H27N3O4/c1-38-27-15-22(21(14-26(27)35)16-6-4-7-19(11-16)31(36)37)29-24-12-17-5-2-3-8-20(17)28(24)23-13-18(30(32)33)9-10-25(23)34-29/h2-11,13-15,24,28-29,34-35H,12H2,1H3,(H3,32,33)(H,36,37)/t24-,28-,29+/m1/s1
Affinity DataKi:  1.50E+3nMAssay Description:Inhibition of purified human coagulation factor 10aMore data for this Ligand-Target Pair
TargetTyrosine-protein phosphatase non-receptor type 1(Homo sapiens (Human))
Wyeth Research

Curated by ChEMBL
LigandPNGBDBM50207008(2-(4-bromo-5-(3-(3,3,5,5-tetramethylcyclohexylamin...)
Show SMILES CC1(C)CC(CC(C)(C)C1)Nc1cccc(c1)-c1sc(c(OCC(O)=O)c1Br)-c1nnn[nH]1
Show InChI InChI=1S/C23H28BrN5O3S/c1-22(2)9-15(10-23(3,4)12-22)25-14-7-5-6-13(8-14)19-17(24)18(32-11-16(30)31)20(33-19)21-26-28-29-27-21/h5-8,15,25H,9-12H2,1-4H3,(H,30,31)(H,26,27,28,29)
Affinity DataKi:  1.60E+3nMAssay Description:Inhibition of PTP1B assessed as pNPP hydrolysisMore data for this Ligand-Target Pair
TargetTyrosine-protein phosphatase non-receptor type 1(Homo sapiens (Human))
Wyeth Research

Curated by ChEMBL
LigandPNGBDBM50207009(CHEMBL393538 | N-{3-[3-chloro-4-(1,1,4-trioxo-1,2,...)
Show SMILES NS(=O)(=O)N(C1CCCCC1)c1cccc(c1)-c1scc(N2C=C(O)NS2(=O)=O)c1Cl
Show InChI InChI=1S/C18H21ClN4O5S3/c19-17-15(22-10-16(24)21-31(22,27)28)11-29-18(17)12-5-4-8-14(9-12)23(30(20,25)26)13-6-2-1-3-7-13/h4-5,8-11,13,21,24H,1-3,6-7H2,(H2,20,25,26)
Affinity DataKi:  1.70E+3nMAssay Description:Inhibition of PTP1B assessed as pNPP hydrolysisMore data for this Ligand-Target Pair
TargetCoagulation factor VII(Homo sapiens (Human))
Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL
LigandPNGBDBM50437442(CHEMBL2409316)
Show SMILES COc1cc(ccc1O)[C@H]1C[C@H](c2ccccc2)c2cc(ccc2N1)C(N)=N
Show InChI InChI=1S/C23H23N3O2/c1-28-22-12-15(8-10-21(22)27)20-13-17(14-5-3-2-4-6-14)18-11-16(23(24)25)7-9-19(18)26-20/h2-12,17,20,26-27H,13H2,1H3,(H3,24,25)/t17-,20-/m1/s1
Affinity DataKi:  1.80E+3nMAssay Description:Inhibition of recombinant human coagulation factor 7AMore data for this Ligand-Target Pair
TargetTyrosine-protein phosphatase non-receptor type 1(Homo sapiens (Human))
Wyeth Research

Curated by ChEMBL
LigandPNGBDBM50206987(5-{4-methyl-5-[3-(1-phenylmethanesulfonyl-piperidi...)
Show SMILES Cc1c(csc1-c1cccc(NC2CCN(CC2)S(=O)(=O)Cc2ccccc2)c1)N1C=C(O)NS1(=O)=O
Show InChI InChI=1S/C25H28N4O5S3/c1-18-23(29-15-24(30)27-37(29,33)34)16-35-25(18)20-8-5-9-22(14-20)26-21-10-12-28(13-11-21)36(31,32)17-19-6-3-2-4-7-19/h2-9,14-16,21,26-27,30H,10-13,17H2,1H3
Affinity DataKi:  4.30E+3nMAssay Description:Inhibition of PTP1B assessed as pNPP hydrolysisMore data for this Ligand-Target Pair
TargetTyrosine-protein phosphatase non-receptor type 1(Homo sapiens (Human))
Wyeth Research

Curated by ChEMBL
LigandPNGBDBM50207003(2-(4-bromo-5-(3-(N-(3,3,5,5-tetramethylcyclohexyl)...)
Show SMILES CC(=O)N(C1CC(C)(C)CC(C)(C)C1)c1cccc(c1)-c1sc(-c2nnn[nH]2)c(OCC(O)=O)c1Br
Show InChI InChI=1S/C25H30BrN5O4S/c1-14(32)31(17-10-24(2,3)13-25(4,5)11-17)16-8-6-7-15(9-16)21-19(26)20(35-12-18(33)34)22(36-21)23-27-29-30-28-23/h6-9,17H,10-13H2,1-5H3,(H,33,34)(H,27,28,29,30)
Affinity DataKi:  4.60E+3nMAssay Description:Inhibition of PTP1B assessed as pNPP hydrolysisMore data for this Ligand-Target Pair
TargetCoagulation factor VII(Homo sapiens (Human))
Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL
LigandPNGBDBM50437443(CHEMBL2409315)
Show SMILES C[C@@]1(C[C@@H](Nc2ccc(cc12)C(N)=N)c1ccc(O)cc1)c1ccccc1
Show InChI InChI=1S/C23H23N3O/c1-23(17-5-3-2-4-6-17)14-21(15-7-10-18(27)11-8-15)26-20-12-9-16(22(24)25)13-19(20)23/h2-13,21,26-27H,14H2,1H3,(H3,24,25)/t21-,23-/m1/s1
Affinity DataKi:  8.80E+3nMAssay Description:Inhibition of recombinant human coagulation factor 7AMore data for this Ligand-Target Pair
TargetTyrosine-protein phosphatase non-receptor type 1(Homo sapiens (Human))
Wyeth Research

Curated by ChEMBL
LigandPNGBDBM50207024(5-{5-[3-(cyclohexylamino)phenyl]-4-methylthien-3-y...)
Show SMILES Cc1c(csc1-c1cccc(NC2CCCCC2)c1)N1C=C(O)NS1(=O)=O
Show InChI InChI=1S/C19H23N3O3S2/c1-13-17(22-11-18(23)21-27(22,24)25)12-26-19(13)14-6-5-9-16(10-14)20-15-7-3-2-4-8-15/h5-6,9-12,15,20-21,23H,2-4,7-8H2,1H3
Affinity DataKi:  1.20E+4nMAssay Description:Inhibition of PTP1B assessed as pNPP hydrolysisMore data for this Ligand-Target Pair
TargetTyrosine-protein phosphatase non-receptor type 1(Homo sapiens (Human))
Wyeth Research

Curated by ChEMBL
LigandPNGBDBM50206988(5-{4-chloro-5-[3-(cyclohexylamino)phenyl]thien-3-y...)
Show SMILES OC1=CN(c2csc(c2Cl)-c2cccc(NC3CCCCC3)c2)S(=O)(=O)N1
Show InChI InChI=1S/C18H20ClN3O3S2/c19-17-15(22-10-16(23)21-27(22,24)25)11-26-18(17)12-5-4-8-14(9-12)20-13-6-2-1-3-7-13/h4-5,8-11,13,20-21,23H,1-3,6-7H2
Affinity DataKi:  1.40E+4nMAssay Description:Inhibition of PTP1B assessed as pNPP hydrolysisMore data for this Ligand-Target Pair
TargetTyrosine-protein phosphatase non-receptor type 1(Homo sapiens (Human))
Wyeth Research

Curated by ChEMBL
LigandPNGBDBM50206990(5-{4-methyl-5-[3-(3,3,5,5-tetramethyl-cyclohexylam...)
Show SMILES Cc1c(csc1-c1cccc(NC2CC(C)(C)CC(C)(C)C2)c1)N1C=C(O)NS1(=O)=O
Show InChI InChI=1S/C23H31N3O3S2/c1-15-19(26-12-20(27)25-31(26,28)29)13-30-21(15)16-7-6-8-17(9-16)24-18-10-22(2,3)14-23(4,5)11-18/h6-9,12-13,18,24-25,27H,10-11,14H2,1-5H3
Affinity DataKi:  1.50E+4nMAssay Description:Inhibition of PTP1B assessed as pNPP hydrolysisMore data for this Ligand-Target Pair
TargetTyrosine-protein phosphatase non-receptor type 1(Homo sapiens (Human))
Wyeth Research

Curated by ChEMBL
LigandPNGBDBM50207022(5-(4-CHLORO-5-PHENYL-3-THIENYL)-1,2,5-THIADIAZOLID...)
Show SMILES OC1=CN(c2csc(c2Cl)-c2ccccc2)S(=O)(=O)N1
Show InChI InChI=1S/C12H9ClN2O3S2/c13-11-9(15-6-10(16)14-20(15,17)18)7-19-12(11)8-4-2-1-3-5-8/h1-7,14,16H
Affinity DataKi:  1.60E+4nMAssay Description:Inhibition of PTP1B assessed as pNPP hydrolysisMore data for this Ligand-Target Pair
TargetTyrosine-protein phosphatase non-receptor type 1(Homo sapiens (Human))
Wyeth Research

Curated by ChEMBL
LigandPNGBDBM50206995(5-(2,4-dichloro-5-phenylthien-3-yl)-1,2,5-thiadiaz...)
Show SMILES OC1=CN(c2c(Cl)sc(c2Cl)-c2ccccc2)S(=O)(=O)N1
Show InChI InChI=1S/C12H8Cl2N2O3S2/c13-9-10(16-6-8(17)15-21(16,18)19)12(14)20-11(9)7-4-2-1-3-5-7/h1-6,15,17H
Affinity DataKi:  1.60E+4nMAssay Description:Inhibition of PTP1B assessed as pNPP hydrolysisMore data for this Ligand-Target Pair
TargetTyrosine-protein phosphatase non-receptor type 1(Homo sapiens (Human))
Wyeth Research

Curated by ChEMBL
LigandPNGBDBM50207000(5-(4-bromo-5-phenylthien-3-yl)-1,2,5-thiadiazolidi...)
Show SMILES OC1=CN(c2csc(c2Br)-c2ccccc2)S(=O)(=O)N1
Show InChI InChI=1S/C12H9BrN2O3S2/c13-11-9(15-6-10(16)14-20(15,17)18)7-19-12(11)8-4-2-1-3-5-8/h1-7,14,16H
Affinity DataKi:  1.80E+4nMAssay Description:Inhibition of PTP1B assessed as pNPP hydrolysisMore data for this Ligand-Target Pair
TargetTyrosine-protein phosphatase non-receptor type 1(Homo sapiens (Human))
Wyeth Research

Curated by ChEMBL
LigandPNGBDBM50207016(2-(4-bromo-5-(3-(cyclohexylamino)phenyl)-2-(2H-tet...)
Show SMILES OC(=O)COc1c(Br)c(sc1-c1nnn[nH]1)-c1cccc(NC2CCCCC2)c1
Show InChI InChI=1S/C19H20BrN5O3S/c20-15-16(28-10-14(26)27)18(19-22-24-25-23-19)29-17(15)11-5-4-8-13(9-11)21-12-6-2-1-3-7-12/h4-5,8-9,12,21H,1-3,6-7,10H2,(H,26,27)(H,22,23,24,25)
Affinity DataKi:  1.80E+4nMAssay Description:Inhibition of PTP1B assessed as pNPP hydrolysisMore data for this Ligand-Target Pair
TargetTyrosine-protein phosphatase non-receptor type 1(Homo sapiens (Human))
Wyeth Research

Curated by ChEMBL
LigandPNGBDBM14244(4,5-dibromo-3-(carboxymethoxy)thiophene-2-carboxyl...)
Show SMILES OC(=O)COc1c(Br)c(Br)sc1C(O)=O
Show InChI InChI=1S/C7H4Br2O5S/c8-3-4(14-1-2(10)11)5(7(12)13)15-6(3)9/h1H2,(H,10,11)(H,12,13)
Affinity DataKi:  1.80E+4nMAssay Description:Inhibition of PTP1B assessed as pNPP hydrolysisMore data for this Ligand-Target Pair
TargetTyrosine-protein phosphatase non-receptor type 1(Homo sapiens (Human))
Wyeth Research

Curated by ChEMBL
LigandPNGBDBM50207013(2-(4-bromo-5-phenyl-2-(2H-tetrazol-5-yl)thiophen-3...)
Show SMILES OC(=O)COc1c(Br)c(sc1-c1nnn[nH]1)-c1ccccc1
Show InChI InChI=1S/C13H9BrN4O3S/c14-9-10(21-6-8(19)20)12(13-15-17-18-16-13)22-11(9)7-4-2-1-3-5-7/h1-5H,6H2,(H,19,20)(H,15,16,17,18)
Affinity DataKi:  2.00E+4nMAssay Description:Inhibition of PTP1B assessed as pNPP hydrolysisMore data for this Ligand-Target Pair
TargetTyrosine-protein phosphatase non-receptor type 1(Homo sapiens (Human))
Wyeth Research

Curated by ChEMBL
LigandPNGBDBM50207007(5-(4-methyl-5-phenylthien-3-yl)-1,2,5-thiadiazolid...)
Show SMILES Cc1c(csc1-c1ccccc1)N1C=C(O)NS1(=O)=O
Show InChI InChI=1S/C13H12N2O3S2/c1-9-11(15-7-12(16)14-20(15,17)18)8-19-13(9)10-5-3-2-4-6-10/h2-8,14,16H,1H3
Affinity DataKi:  4.10E+4nMAssay Description:Inhibition of PTP1B assessed as pNPP hydrolysisMore data for this Ligand-Target Pair
TargetTyrosine-protein phosphatase non-receptor type 1(Homo sapiens (Human))
Wyeth Research

Curated by ChEMBL
LigandPNGBDBM50207005(2-(5-phenyl-2-(2H-tetrazol-5-yl)thiophen-3-yloxy)a...)
Show SMILES OC(=O)COc1cc(sc1-c1nnn[nH]1)-c1ccccc1
Show InChI InChI=1S/C13H10N4O3S/c18-11(19)7-20-9-6-10(8-4-2-1-3-5-8)21-12(9)13-14-16-17-15-13/h1-6H,7H2,(H,18,19)(H,14,15,16,17)
Affinity DataKi:  1.20E+5nMAssay Description:Inhibition of PTP1B assessed as pNPP hydrolysisMore data for this Ligand-Target Pair
TargetTyrosine-protein phosphatase non-receptor type 1(Homo sapiens (Human))
Wyeth Research

Curated by ChEMBL
LigandPNGBDBM50206992(2-(4-methyl-5-phenyl-2-(2H-tetrazol-5-yl)thiophen-...)
Show SMILES Cc1c(OCC(O)=O)c(sc1-c1ccccc1)-c1nnn[nH]1
Show InChI InChI=1S/C14H12N4O3S/c1-8-11(21-7-10(19)20)13(14-15-17-18-16-14)22-12(8)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,19,20)(H,15,16,17,18)
Affinity DataKi:  1.70E+5nMAssay Description:Inhibition of PTP1B assessed as pNPP hydrolysisMore data for this Ligand-Target Pair
TargetTyrosine-protein phosphatase non-receptor type 1(Homo sapiens (Human))
Wyeth Research

Curated by ChEMBL
LigandPNGBDBM50207014(2-(4,5-dibromo-2-(2-hydroxyacetyl)thiophen-3-yloxy...)
Show SMILES OCC(=O)c1sc(Br)c(Br)c1OCC(O)=O
Show InChI InChI=1S/C8H6Br2O5S/c9-5-6(15-2-4(13)14)7(3(12)1-11)16-8(5)10/h11H,1-2H2,(H,13,14)
Affinity DataKi:  2.10E+5nMAssay Description:Inhibition of PTP1B assessed as pNPP hydrolysisMore data for this Ligand-Target Pair
TargetTyrosine-protein phosphatase non-receptor type 1(Homo sapiens (Human))
Wyeth Research

Curated by ChEMBL
LigandPNGBDBM50206994(2-(4,5-dibromo-2-(2H-tetrazol-5-yl)thiophen-3-ylox...)
Show SMILES OC(=O)COc1c(Br)c(Br)sc1-c1nnn[nH]1
Show InChI InChI=1S/C7H4Br2N4O3S/c8-3-4(16-1-2(14)15)5(17-6(3)9)7-10-12-13-11-7/h1H2,(H,14,15)(H,10,11,12,13)
Affinity DataKi:  2.70E+5nMAssay Description:Inhibition of PTP1B assessed as pNPP hydrolysisMore data for this Ligand-Target Pair
TargetInterleukin-1 receptor-associated kinase 4(Homo sapiens (Human))
Pfizer Inc

US Patent
LigandPNGBDBM319575(5-(((2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-...)
Show SMILES CC[C@H]1[C@@H](COc2cccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F
Show InChI InChI=1S/C19H21FN2O4/c1-3-11-14(22-19(24)17(11)20)9-26-15-6-4-5-10-7-13(18(21)23)16(25-2)8-12(10)15/h4-8,11,14,17H,3,9H2,1-2H3,(H2,21,23)(H,22,24)/t11-,14+,17-/m0/s1
Affinity DataIC50: 0.100nMAssay Description:This is an in vitro assay to measure IRAK4 enzymatic activity utilizing the DELFIA (Dissociation-Enhanced Lanthanide Fluorescent Immunoassay, Perkin-...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMacrophage metalloelastase(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50360964(CHEMBL1935285)
Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(cc21)-c1ccc(C)o1)C(O)=O
Show InChI InChI=1S/C22H21NO6S/c1-12(2)21(22(24)25)23-30(26,27)15-6-7-16-17-10-14(18-8-4-13(3)28-18)5-9-19(17)29-20(16)11-15/h4-12,21,23H,1-3H3,(H,24,25)/t21-/m0/s1
Affinity DataIC50: 0.100nMAssay Description:Inhibition of human MMP-12More data for this Ligand-Target Pair
TargetMacrophage metalloelastase(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50360965(CHEMBL1935286)
Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(cc21)-c1ccc(Cl)o1)C(O)=O
Show InChI InChI=1S/C21H18ClNO6S/c1-11(2)20(21(24)25)23-30(26,27)13-4-5-14-15-9-12(16-7-8-19(22)29-16)3-6-17(15)28-18(14)10-13/h3-11,20,23H,1-2H3,(H,24,25)/t20-/m0/s1
Affinity DataIC50: 0.100nMAssay Description:Inhibition of human MMP-12More data for this Ligand-Target Pair
TargetInterleukin-1 receptor-associated kinase 4(Homo sapiens (Human))
Pfizer Inc

US Patent
LigandPNGBDBM50239500(CHEMBL4066705 | US10329302, Example 337 | US107935...)
Show SMILES CC[C@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@@H]1F
Show InChI InChI=1S/C18H20FN3O4/c1-3-10-13(22-17(24)15(10)19)8-26-18-11-7-14(25-2)12(16(20)23)6-9(11)4-5-21-18/h4-7,10,13,15H,3,8H2,1-2H3,(H2,20,23)(H,22,24)/t10-,13+,15+/m0/s1
Affinity DataIC50: 0.100nMAssay Description:This is an in vitro assay to measure IRAK4 enzymatic activity utilizing the DELFIA (Dissociation-Enhanced Lanthanide Fluorescent Immunoassay, Perkin-...More data for this Ligand-Target Pair
TargetInterleukin-1 receptor-associated kinase 4(Homo sapiens (Human))
Pfizer Inc

US Patent
LigandPNGBDBM403204(US10329302, Example 360 | US10793579, Example 360)
Show SMILES CC[C@H]1[C@@H](COc2ncc(F)c3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F
Show InChI InChI=1S/C18H19F2N3O4/c1-3-8-13(23-17(25)15(8)20)7-27-18-10-5-14(26-2)11(16(21)24)4-9(10)12(19)6-22-18/h4-6,8,13,15H,3,7H2,1-2H3,(H2,21,24)(H,23,25)/t8-,13+,15-/m0/s1
Affinity DataIC50: 0.100nMAssay Description:This is an in vitro assay to measure IRAK4 enzymatic activity utilizing the DELFIA (Dissociation-Enhanced Lanthanide Fluorescent Immunoassay, Perkin-...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetInterleukin-1 receptor-associated kinase 4(Homo sapiens (Human))
Pfizer Inc

US Patent
LigandPNGBDBM403214(US10329302, Example 370 | US10793579, Example 370)
Show SMILES COc1cc2c(OC[C@H]3NC(=O)[C@@H](F)[C@H]3CCF)nccc2cc1C(N)=O
Show InChI InChI=1S/C18H19F2N3O4/c1-26-14-7-11-9(6-12(14)16(21)24)3-5-22-18(11)27-8-13-10(2-4-19)15(20)17(25)23-13/h3,5-7,10,13,15H,2,4,8H2,1H3,(H2,21,24)(H,23,25)/t10-,13+,15-/m0/s1
Affinity DataIC50: 0.100nMAssay Description:Protocol B: To begin the assay, 45 μL of reaction mixture containing 20 mM HEPES pH=7.5, 5 mM MgCl2, 0.0025% Brij-35, 600 μM ATP, 228 μ...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetInterleukin-1 receptor-associated kinase 4(Homo sapiens (Human))
Pfizer Inc

US Patent
LigandPNGBDBM50239499(CHEMBL4081711 | US10329302, Example 344 | US107935...)
Show SMILES CC[C@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F
Show InChI InChI=1S/C18H20FN3O4/c1-3-10-13(22-17(24)15(10)19)8-26-18-11-7-14(25-2)12(16(20)23)6-9(11)4-5-21-18/h4-7,10,13,15H,3,8H2,1-2H3,(H2,20,23)(H,22,24)/t10-,13+,15-/m0/s1
Affinity DataIC50: 0.100nMAssay Description:This is an in vitro assay to measure IRAK4 enzymatic activity utilizing the DELFIA (Dissociation-Enhanced Lanthanide Fluorescent Immunoassay, Perkin-...More data for this Ligand-Target Pair
TargetInterleukin-1 receptor-associated kinase 4(Homo sapiens (Human))
Pfizer Inc

US Patent
LigandPNGBDBM50239500(CHEMBL4066705 | US10329302, Example 337 | US107935...)
Show SMILES CC[C@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@@H]1F
Show InChI InChI=1S/C18H20FN3O4/c1-3-10-13(22-17(24)15(10)19)8-26-18-11-7-14(25-2)12(16(20)23)6-9(11)4-5-21-18/h4-7,10,13,15H,3,8H2,1-2H3,(H2,20,23)(H,22,24)/t10-,13+,15+/m0/s1
Affinity DataIC50: 0.100nMAssay Description:Inhibition of N-terminal His6-tagged human full length IRAK4 preincubated for 20 mins followed by biotinylated-AGAGRDKYKTLRQIR substrate addition in ...More data for this Ligand-Target Pair
TargetInterleukin-1 receptor-associated kinase 4(Homo sapiens (Human))
Pfizer Inc

US Patent
LigandPNGBDBM50239499(CHEMBL4081711 | US10329302, Example 344 | US107935...)
Show SMILES CC[C@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F
Show InChI InChI=1S/C18H20FN3O4/c1-3-10-13(22-17(24)15(10)19)8-26-18-11-7-14(25-2)12(16(20)23)6-9(11)4-5-21-18/h4-7,10,13,15H,3,8H2,1-2H3,(H2,20,23)(H,22,24)/t10-,13+,15-/m0/s1
Affinity DataIC50: 0.100nMAssay Description:Protocol B: To begin the assay, 45 μL of reaction mixture containing 20 mM HEPES pH=7.5, 5 mM MgCl2, 0.0025% Brij-35, 600 μM ATP, 228 μ...More data for this Ligand-Target Pair
TargetInterleukin-1 receptor-associated kinase 4(Homo sapiens (Human))
Pfizer Inc

US Patent
LigandPNGBDBM50239500(CHEMBL4066705 | US10329302, Example 337 | US107935...)
Show SMILES CC[C@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@@H]1F
Show InChI InChI=1S/C18H20FN3O4/c1-3-10-13(22-17(24)15(10)19)8-26-18-11-7-14(25-2)12(16(20)23)6-9(11)4-5-21-18/h4-7,10,13,15H,3,8H2,1-2H3,(H2,20,23)(H,22,24)/t10-,13+,15+/m0/s1
Affinity DataIC50: 0.100nMAssay Description:Protocol B: To begin the assay, 45 μL of reaction mixture containing 20 mM HEPES pH=7.5, 5 mM MgCl2, 0.0025% Brij-35, 600 μM ATP, 228 μ...More data for this Ligand-Target Pair
TargetInterleukin-1 receptor-associated kinase 4(Homo sapiens (Human))
Pfizer Inc

US Patent
LigandPNGBDBM403204(US10329302, Example 360 | US10793579, Example 360)
Show SMILES CC[C@H]1[C@@H](COc2ncc(F)c3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F
Show InChI InChI=1S/C18H19F2N3O4/c1-3-8-13(23-17(25)15(8)20)7-27-18-10-5-14(26-2)11(16(21)24)4-9(10)12(19)6-22-18/h4-6,8,13,15H,3,7H2,1-2H3,(H2,21,24)(H,23,25)/t8-,13+,15-/m0/s1
Affinity DataIC50: 0.100nMAssay Description:Protocol B: To begin the assay, 45 μL of reaction mixture containing 20 mM HEPES pH=7.5, 5 mM MgCl2, 0.0025% Brij-35, 600 μM ATP, 228 μ...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetInterleukin-1 receptor-associated kinase 4(Homo sapiens (Human))
Pfizer Inc

US Patent
LigandPNGBDBM403214(US10329302, Example 370 | US10793579, Example 370)
Show SMILES COc1cc2c(OC[C@H]3NC(=O)[C@@H](F)[C@H]3CCF)nccc2cc1C(N)=O
Show InChI InChI=1S/C18H19F2N3O4/c1-26-14-7-11-9(6-12(14)16(21)24)3-5-22-18(11)27-8-13-10(2-4-19)15(20)17(25)23-13/h3,5-7,10,13,15H,2,4,8H2,1H3,(H2,21,24)(H,23,25)/t10-,13+,15-/m0/s1
Affinity DataIC50: 0.100nMAssay Description:This is an in vitro assay to measure IRAK4 enzymatic activity utilizing the DELFIA (Dissociation-Enhanced Lanthanide Fluorescent Immunoassay, Perkin-...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
Pfizer Inc.

US Patent
LigandPNGBDBM470468(1-[(3R)-1-acryloylpiperidin-3-yl]-5-amino-3-[4-(4-...)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(Cl)cc2)cc1)C1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C24H24ClN5O3/c1-2-20(31)29-13-3-4-17(14-29)30-23(26)21(24(27)32)22(28-30)15-5-9-18(10-6-15)33-19-11-7-16(25)8-12-19/h2,5-12,17H,1,3-4,13-14,26H2,(H2,27,32)
Affinity DataIC50: 0.170nMAssay Description:BTK: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide p...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
Pfizer Inc.

US Patent
LigandPNGBDBM377836(1-[(3R)-1-acryloyl piperidin-3-yl]-5-amino-3-[4-(4...)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccc(Cl)cc2)cc1)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C24H24ClN5O3/c1-2-20(31)29-13-3-4-17(14-29)30-23(26)21(24(27)32)22(28-30)15-5-9-18(10-6-15)33-19-11-7-16(25)8-12-19/h2,5-12,17H,1,3-4,13-14,26H2,(H2,27,32)/t17-/m1/s1
Affinity DataIC50: 0.170nMAssay Description:TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
Pfizer Inc.

US Patent
LigandPNGBDBM303543(US10138229, Example 54 | US10266513, Example 127 |...)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cc1)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C24H25N5O3/c1-2-20(30)28-14-6-7-17(15-28)29-23(25)21(24(26)31)22(27-29)16-10-12-19(13-11-16)32-18-8-4-3-5-9-18/h2-5,8-13,17H,1,6-7,14-15,25H2,(H2,26,31)/t17-/m1/s1
Affinity DataIC50: 0.180nMAssay Description:BTK: TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide p...More data for this Ligand-Target Pair
TargetTyrosine-protein kinase BTK(Homo sapiens (Human))
Pfizer Inc.

US Patent
LigandPNGBDBM303543(US10138229, Example 54 | US10266513, Example 127 |...)
Show SMILES NC(=O)c1c(N)n(nc1-c1ccc(Oc2ccccc2)cc1)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C24H25N5O3/c1-2-20(30)28-14-6-7-17(15-28)29-23(25)21(24(26)31)22(27-29)16-10-12-19(13-11-16)32-18-8-4-3-5-9-18/h2-5,8-13,17H,1,6-7,14-15,25H2,(H2,26,31)/t17-/m1/s1
Affinity DataIC50: 0.180nMAssay Description:TR-FRET LanthaScreen assays were performed by incubating a dilution series of inhibitor concentrations with 50 μM ATP, 100 nM FAM-Srctide peptid...More data for this Ligand-Target Pair
TargetMacrophage metalloelastase(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50360966(CHEMBL1935287)
Show SMILES CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(cc21)-c1cccs1)C(O)=O
Show InChI InChI=1S/C21H19NO5S2/c1-12(2)20(21(23)24)22-29(25,26)14-6-7-15-16-10-13(19-4-3-9-28-19)5-8-17(16)27-18(15)11-14/h3-12,20,22H,1-2H3,(H,23,24)/t20-/m0/s1
Affinity DataIC50: 0.200nMAssay Description:Inhibition of human MMP-12More data for this Ligand-Target Pair
TargetInterleukin-1 receptor-associated kinase 4(Homo sapiens (Human))
Pfizer Inc

US Patent
LigandPNGBDBM403035(US10329302, Example 183 | US10793579, Example 183)
Show SMILES CC(C)Oc1cc2c(OC[C@H]3NC(=O)C(F)(F)[C@H]3C)nccc2cc1C(N)=O
Show InChI InChI=1S/C19H21F2N3O4/c1-9(2)28-15-7-12-11(6-13(15)16(22)25)4-5-23-17(12)27-8-14-10(3)19(20,21)18(26)24-14/h4-7,9-10,14H,8H2,1-3H3,(H2,22,25)(H,24,26)/t10-,14+/m0/s1
Affinity DataIC50: 0.200nMAssay Description:Protocol B: To begin the assay, 45 μL of reaction mixture containing 20 mM HEPES pH=7.5, 5 mM MgCl2, 0.0025% Brij-35, 600 μM ATP, 228 μ...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetInterleukin-1 receptor-associated kinase 4(Homo sapiens (Human))
Pfizer Inc

US Patent
LigandPNGBDBM50239499(CHEMBL4081711 | US10329302, Example 344 | US107935...)
Show SMILES CC[C@H]1[C@@H](COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)[C@H]1F
Show InChI InChI=1S/C18H20FN3O4/c1-3-10-13(22-17(24)15(10)19)8-26-18-11-7-14(25-2)12(16(20)23)6-9(11)4-5-21-18/h4-7,10,13,15H,3,8H2,1-2H3,(H2,20,23)(H,22,24)/t10-,13+,15-/m0/s1
Affinity DataIC50: 0.200nMAssay Description:This is an in vitro assay to measure IRAK4 enzymatic activity utilizing the DELFIA (Dissociation-Enhanced Lanthanide Fluorescent Immunoassay, Perkin-...More data for this Ligand-Target Pair
TargetInterleukin-1 receptor-associated kinase 4(Homo sapiens (Human))
Pfizer Inc

US Patent
LigandPNGBDBM403169(US10329302, Example 323 | US10793579, Example 323)
Show SMILES COc1cc2c(OC[C@H]3NC(=O)[C@]4(F)[C@@H](C)[C@H]34)ccnc2cc1C(N)=O
Show InChI InChI=1S/C18H18FN3O4/c1-8-15-12(22-17(24)18(8,15)19)7-26-13-3-4-21-11-5-10(16(20)23)14(25-2)6-9(11)13/h3-6,8,12,15H,7H2,1-2H3,(H2,20,23)(H,22,24)/t8-,12+,15+,18-/m0/s1
Affinity DataIC50: 0.200nMAssay Description:This is an in vitro assay to measure IRAK4 enzymatic activity utilizing the DELFIA (Dissociation-Enhanced Lanthanide Fluorescent Immunoassay, Perkin-...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
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