Compile Data Set for Download or QSAR
Found 955 with Last Name = 'cantin' and Initial = 'ld'
TargetBile salt export pump(Rattus norvegicus)
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM81939(CAS_52-53-9 | NSC_62969 | VERAPAMIL)
Show SMILES COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC
Show InChI InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
Affinity DataKi:  9.25E+4nMAssay Description:Inhibition of BSEP in Sprague-Dawley rat canalicular membrane vesicles assessed as reduction in ATP-dependent [3H]-taurocholate uptakeMore data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
University of Pennsylvania

LigandPNGBDBM724((3S)-oxolan-3-yl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-...)
Show SMILES O[C@@H](C[C@@H](Cc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1
Show InChI InChI=1S/C33H38N2O6/c36-29(28(18-23-11-5-2-6-12-23)34-33(39)41-26-15-16-40-21-26)20-25(17-22-9-3-1-4-10-22)32(38)35-31-27-14-8-7-13-24(27)19-30(31)37/h1-14,25-26,28-31,36-37H,15-21H2,(H,34,39)(H,35,38)/t25-,26+,28+,29+,30-,31?/m1/s1
Affinity DataIC50: 0.0300nMpH: 5.5 T: 2°CAssay Description:All enzyme assays were performed under initial velocity and steady-state conditions. The conditions for the enzyme catalyzed hydrolysis of the cleava...More data for this Ligand-Target Pair
TargetcAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A(Homo sapiens (Human))
Bayer Pharmaceuticals Corporation

Curated by ChEMBL
LigandPNGBDBM50209545(2-[3-cyano-2-(2'-ethoxy-biphenyl-4-yl)-6-fluoro-qu...)
Show SMILES CCOc1ccccc1-c1ccc(cc1)-c1nc2ccc(F)cc2c(NC(Cc2cccnc2)C(O)=O)c1C#N
Show InChI InChI=1S/C32H25FN4O3/c1-2-40-29-8-4-3-7-24(29)21-9-11-22(12-10-21)30-26(18-34)31(25-17-23(33)13-14-27(25)36-30)37-28(32(38)39)16-20-6-5-15-35-19-20/h3-15,17,19,28H,2,16H2,1H3,(H,36,37)(H,38,39)
Affinity DataIC50: 0.300nMAssay Description:Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assayMore data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
University of Pennsylvania

LigandPNGBDBM723(CHEMBL277908 | Pyrrolinone inhibitor 4 | tert-buty...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C33H40N2O5/c1-33(2,3)40-32(39)34-27(19-23-14-8-5-9-15-23)28(36)21-25(18-22-12-6-4-7-13-22)31(38)35-30-26-17-11-10-16-24(26)20-29(30)37/h4-17,25,27-30,36-37H,18-21H2,1-3H3,(H,34,39)(H,35,38)/t25-,27+,28+,29-,30?/m1/s1
Affinity DataIC50: 0.300nMpH: 5.5 T: 2°CAssay Description:All enzyme assays were performed under initial velocity and steady-state conditions. The conditions for the enzyme catalyzed hydrolysis of the cleava...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
University of Pennsylvania

LigandPNGBDBM517((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
Affinity DataIC50: 0.360nMpH: 5.5 T: 2°CAssay Description:The inhibition of HIV-1 protease activities were measured with peptide hydrolysis assays. The appearance of products and the corresponding loss of su...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
University of Pennsylvania

LigandPNGBDBM517((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
Affinity DataIC50: 0.360nMpH: 5.5 T: 2°CAssay Description:All enzyme assays were performed under initial velocity and steady-state conditions. The conditions for the enzyme catalyzed hydrolysis of the cleava...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
University of Pennsylvania

LigandPNGBDBM8530((3S)-oxolan-3-yl N-[(2S,3S)-4-[(2S)-4-[(3aR,8aS)-2...)
Show SMILES O[C@@H](C[C@]1(Cc2ccccc2)N=CC(C2[C@@H]3OC(=O)N[C@@H]3c3ccccc23)C1=O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1
Show InChI InChI=1S/C36H37N3O7/c40-29(28(17-22-9-3-1-4-10-22)38-34(42)45-24-15-16-44-21-24)19-36(18-23-11-5-2-6-12-23)33(41)27(20-37-36)30-25-13-7-8-14-26(25)31-32(30)46-35(43)39-31/h1-14,20,24,27-32,40H,15-19,21H2,(H,38,42)(H,39,43)/t24-,27?,28-,29-,30?,31+,32-,36-/m0/s1
Affinity DataIC50: 0.440nMpH: 5.5 T: 2°CAssay Description:The inhibition of HIV-1 protease activities were measured with peptide hydrolysis assays. The appearance of products and the corresponding loss of su...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
University of Pennsylvania

LigandPNGBDBM751(CHEMBL289195 | Hydroxyethylene dipeptide isostere ...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C39H52N4O6/c1-26(2)21-33(37(47)41-32(35(40)45)24-29-19-13-8-14-20-29)42-36(46)30(22-27-15-9-6-10-16-27)25-34(44)31(23-28-17-11-7-12-18-28)43-38(48)49-39(3,4)5/h6-20,26,30-34,44H,21-25H2,1-5H3,(H2,40,45)(H,41,47)(H,42,46)(H,43,48)/t30-,31+,32+,33+,34+/m1/s1
Affinity DataIC50: 0.600nMpH: 5.5 T: 2°CAssay Description:All enzyme assays were performed under initial velocity and steady-state conditions. The conditions for the enzyme catalyzed hydrolysis of the cleava...More data for this Ligand-Target Pair
TargetSubstance-P receptor(Homo sapiens (Human))
University of Pennsylvania

Curated by ChEMBL
LigandPNGBDBM50001450((SP)Arg-Pro-Lys-Pro-Gln-Gln-Phe-Phe-Gly-Leu-Met-NH...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(N)=O
Show InChI InChI=1S/C63H98N18O13S/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)19-12-29-71-63(69)70/h4-9,15-18,37,40-49H,10-14,19-36,64-65H2,1-3H3,(H2,66,82)(H2,67,83)(H2,68,85)(H,72,86)(H,73,84)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,90)(H,79,88)(H4,69,70,71)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
Affinity DataIC50: 0.900nMAssay Description:Tested for binding affinity against H197A mutant NK1 receptor using [125]SP radioligand in COS cells.More data for this Ligand-Target Pair
TargetcAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A(Homo sapiens (Human))
Bayer Pharmaceuticals Corporation

Curated by ChEMBL
LigandPNGBDBM50209538(1-[3-cyano-2-(2'-ethoxy-biphenyl-4-yl)-6-fluoro-qu...)
Show SMILES CCOc1ccccc1-c1ccc(cc1)-c1nc2ccc(F)cc2c(NC2(CC2)C(O)=O)c1C#N
Show InChI InChI=1S/C28H22FN3O3/c1-2-35-24-6-4-3-5-20(24)17-7-9-18(10-8-17)25-22(16-30)26(32-28(13-14-28)27(33)34)21-15-19(29)11-12-23(21)31-25/h3-12,15H,2,13-14H2,1H3,(H,31,32)(H,33,34)
Affinity DataIC50: 1nMAssay Description:Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assayMore data for this Ligand-Target Pair
TargetSubstance-P receptor(Homo sapiens (Human))
University of Pennsylvania

Curated by ChEMBL
LigandPNGBDBM50001450((SP)Arg-Pro-Lys-Pro-Gln-Gln-Phe-Phe-Gly-Leu-Met-NH...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(N)=O
Show InChI InChI=1S/C63H98N18O13S/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)19-12-29-71-63(69)70/h4-9,15-18,37,40-49H,10-14,19-36,64-65H2,1-3H3,(H2,66,82)(H2,67,83)(H2,68,85)(H,72,86)(H,73,84)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,90)(H,79,88)(H4,69,70,71)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
Affinity DataIC50: 1.10nMAssay Description:Tested for binding affinity against H265A mutant NK1 receptor using [125]SP radioligand in COS cells.More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
University of Pennsylvania

LigandPNGBDBM721((3S)-oxolan-3-yl N-[(2S,3S)-4-[(2S)-2-benzyl-4-[(2...)
Show SMILES CC(C)C[C@]1(N=CC([C@@H](Cc2ccccc2)C(N)=O)C1=O)C1C=N[C@](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOC2)(Cc2ccccc2)C1=O
Show InChI InChI=1S/C43H50N4O7/c1-28(2)22-43(38(49)34(25-46-43)33(40(44)51)20-29-12-6-3-7-13-29)35-26-45-42(39(35)50,23-31-16-10-5-11-17-31)24-37(48)36(21-30-14-8-4-9-15-30)47-41(52)54-32-18-19-53-27-32/h3-17,25-26,28,32-37,48H,18-24,27H2,1-2H3,(H2,44,51)(H,47,52)/t32-,33+,34?,35?,36-,37-,42-,43-/m0/s1
Affinity DataIC50: 1.30nMpH: 5.5 T: 2°CAssay Description:All enzyme assays were performed under initial velocity and steady-state conditions. The conditions for the enzyme catalyzed hydrolysis of the cleava...More data for this Ligand-Target Pair
TargetSubstance-P receptor(Homo sapiens (Human))
University of Pennsylvania

Curated by ChEMBL
LigandPNGBDBM50001450((SP)Arg-Pro-Lys-Pro-Gln-Gln-Phe-Phe-Gly-Leu-Met-NH...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(N)=O
Show InChI InChI=1S/C63H98N18O13S/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)19-12-29-71-63(69)70/h4-9,15-18,37,40-49H,10-14,19-36,64-65H2,1-3H3,(H2,66,82)(H2,67,83)(H2,68,85)(H,72,86)(H,73,84)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,90)(H,79,88)(H4,69,70,71)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
Affinity DataIC50: 1.40nMAssay Description:Tested for binding affinity against human wild type NK1 receptor expressed in CHO cells, using [125]SP as radioligand.More data for this Ligand-Target Pair
TargetSubstance-P receptor(Homo sapiens (Human))
University of Pennsylvania

Curated by ChEMBL
LigandPNGBDBM50001450((SP)Arg-Pro-Lys-Pro-Gln-Gln-Phe-Phe-Gly-Leu-Met-NH...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(N)=O
Show InChI InChI=1S/C63H98N18O13S/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)19-12-29-71-63(69)70/h4-9,15-18,37,40-49H,10-14,19-36,64-65H2,1-3H3,(H2,66,82)(H2,67,83)(H2,68,85)(H,72,86)(H,73,84)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,90)(H,79,88)(H4,69,70,71)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
Affinity DataIC50: 1.70nMAssay Description:Tested for binding affinity against Q165A mutant NK1 receptor expressed in CHO cells, using [125]SP as radioligandMore data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
University of Pennsylvania

LigandPNGBDBM726((3S)-oxolan-3-yl N-[(2S,3S)-4-[(2S)-2-benzyl-4-[(2...)
Show SMILES O[C@@H](C[C@]1(Cc2ccccc2)N=CC(C2[C@H](O)Cc3ccccc23)C1=O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1
Show InChI InChI=1S/C35H38N2O6/c38-30-18-25-13-7-8-14-27(25)32(30)28-21-36-35(33(28)40,19-24-11-5-2-6-12-24)20-31(39)29(17-23-9-3-1-4-10-23)37-34(41)43-26-15-16-42-22-26/h1-14,21,26,28-32,38-39H,15-20,22H2,(H,37,41)/t26-,28?,29-,30+,31-,32?,35-/m0/s1
Affinity DataIC50: 2nMpH: 5.5 T: 2°CAssay Description:All enzyme assays were performed under initial velocity and steady-state conditions. The conditions for the enzyme catalyzed hydrolysis of the cleava...More data for this Ligand-Target Pair
TargetcAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A(Homo sapiens (Human))
Bayer Pharmaceuticals Corporation

Curated by ChEMBL
LigandPNGBDBM50209526(3-[3-cyano-2-(2'-ethoxy-biphenyl-4-yl)-6-fluoro-qu...)
Show SMILES CCOc1ccccc1-c1ccc(cc1)-c1nc2ccc(F)cc2c(NCCC(O)=O)c1C#N
Show InChI InChI=1S/C27H22FN3O3/c1-2-34-24-6-4-3-5-20(24)17-7-9-18(10-8-17)26-22(16-29)27(30-14-13-25(32)33)21-15-19(28)11-12-23(21)31-26/h3-12,15H,2,13-14H2,1H3,(H,30,31)(H,32,33)
Affinity DataIC50: 2nMAssay Description:Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assayMore data for this Ligand-Target Pair
TargetcAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A(Homo sapiens (Human))
Bayer Pharmaceuticals Corporation

Curated by ChEMBL
LigandPNGBDBM50209543((R)-2-[3-cyano-2-(2'-ethoxy-biphenyl-4-yl)-quinoli...)
Show SMILES CCOc1ccccc1-c1ccc(cc1)-c1nc2ccccc2c(N[C@H](C)C(O)=O)c1C#N
Show InChI InChI=1S/C27H23N3O3/c1-3-33-24-11-7-5-8-20(24)18-12-14-19(15-13-18)25-22(16-28)26(29-17(2)27(31)32)21-9-4-6-10-23(21)30-25/h4-15,17H,3H2,1-2H3,(H,29,30)(H,31,32)/t17-/m1/s1
Affinity DataIC50: 2nMAssay Description:Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assayMore data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
University of Pennsylvania

LigandPNGBDBM727((3S)-oxolan-3-yl N-[(2S,3S)-4-[(2S)-2-benzyl-4-[(2...)
Show SMILES NC(=O)O[C@@H]1Cc2ccccc2C1C1C=N[C@](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOC2)(Cc2ccccc2)C1=O
Show InChI InChI=1S/C36H39N3O7/c37-34(42)46-31-18-25-13-7-8-14-27(25)32(31)28-21-38-36(33(28)41,19-24-11-5-2-6-12-24)20-30(40)29(17-23-9-3-1-4-10-23)39-35(43)45-26-15-16-44-22-26/h1-14,21,26,28-32,40H,15-20,22H2,(H2,37,42)(H,39,43)/t26-,28?,29-,30-,31+,32?,36-/m0/s1
Affinity DataIC50: 2nMpH: 5.5 T: 2°CAssay Description:All enzyme assays were performed under initial velocity and steady-state conditions. The conditions for the enzyme catalyzed hydrolysis of the cleava...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
University of Pennsylvania

LigandPNGBDBM726((3S)-oxolan-3-yl N-[(2S,3S)-4-[(2S)-2-benzyl-4-[(2...)
Show SMILES O[C@@H](C[C@]1(Cc2ccccc2)N=CC(C2[C@H](O)Cc3ccccc23)C1=O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1
Show InChI InChI=1S/C35H38N2O6/c38-30-18-25-13-7-8-14-27(25)32(30)28-21-36-35(33(28)40,19-24-11-5-2-6-12-24)20-31(39)29(17-23-9-3-1-4-10-23)37-34(41)43-26-15-16-42-22-26/h1-14,21,26,28-32,38-39H,15-20,22H2,(H,37,41)/t26-,28?,29-,30+,31-,32?,35-/m0/s1
Affinity DataIC50: 2nMpH: 5.5 T: 2°CAssay Description:The inhibition of HIV-1 protease activities were measured with peptide hydrolysis assays. The appearance of products and the corresponding loss of su...More data for this Ligand-Target Pair
TargetcAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A(Homo sapiens (Human))
Bayer Pharmaceuticals Corporation

Curated by ChEMBL
LigandPNGBDBM50209522((S)-2-[3-cyano-2-(2'-ethoxy-biphenyl-4-yl)-6-fluor...)
Show SMILES CCOc1ccccc1-c1ccc(cc1)-c1nc2ccc(F)cc2c(N[C@@H](Cc2ccccc2)C(O)=O)c1C#N
Show InChI InChI=1S/C33H26FN3O3/c1-2-40-30-11-7-6-10-25(30)22-12-14-23(15-13-22)31-27(20-35)32(26-19-24(34)16-17-28(26)36-31)37-29(33(38)39)18-21-8-4-3-5-9-21/h3-17,19,29H,2,18H2,1H3,(H,36,37)(H,38,39)/t29-/m0/s1
Affinity DataIC50: 2nMAssay Description:Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assayMore data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
University of Pennsylvania

LigandPNGBDBM727((3S)-oxolan-3-yl N-[(2S,3S)-4-[(2S)-2-benzyl-4-[(2...)
Show SMILES NC(=O)O[C@@H]1Cc2ccccc2C1C1C=N[C@](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOC2)(Cc2ccccc2)C1=O
Show InChI InChI=1S/C36H39N3O7/c37-34(42)46-31-18-25-13-7-8-14-27(25)32(31)28-21-38-36(33(28)41,19-24-11-5-2-6-12-24)20-30(40)29(17-23-9-3-1-4-10-23)39-35(43)45-26-15-16-44-22-26/h1-14,21,26,28-32,40H,15-20,22H2,(H2,37,42)(H,39,43)/t26-,28?,29-,30-,31+,32?,36-/m0/s1
Affinity DataIC50: 2nMpH: 5.5 T: 2°CAssay Description:The inhibition of HIV-1 protease activities were measured with peptide hydrolysis assays. The appearance of products and the corresponding loss of su...More data for this Ligand-Target Pair
TargetcAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A(Homo sapiens (Human))
Bayer Pharmaceuticals Corporation

Curated by ChEMBL
LigandPNGBDBM50209547(2-[3-cyano-2-(2'-ethoxy-biphenyl-4-yl)-6-fluoro-qu...)
Show SMILES CCOc1ccccc1-c1ccc(cc1)-c1nc2ccc(F)cc2c(NC(CC(F)(F)F)C(O)=O)c1C#N
Show InChI InChI=1S/C28H21F4N3O3/c1-2-38-24-6-4-3-5-19(24)16-7-9-17(10-8-16)25-21(15-33)26(20-13-18(29)11-12-22(20)34-25)35-23(27(36)37)14-28(30,31)32/h3-13,23H,2,14H2,1H3,(H,34,35)(H,36,37)
Affinity DataIC50: 2nMAssay Description:Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assayMore data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
University of Pennsylvania

LigandPNGBDBM8529((3S)-oxolan-3-yl N-[(2S,3S)-4-[(2S)-2-benzyl-4-[(3...)
Show SMILES NC(=O)C[C@H]1CC(C2C=N[C@](C[C@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CCOC3)(Cc3ccccc3)C2=O)c2ccccc12
Show InChI InChI=1S/C37H41N3O6/c38-34(42)19-26-18-30(29-14-8-7-13-28(26)29)31-22-39-37(35(31)43,20-25-11-5-2-6-12-25)21-33(41)32(17-24-9-3-1-4-10-24)40-36(44)46-27-15-16-45-23-27/h1-14,22,26-27,30-33,41H,15-21,23H2,(H2,38,42)(H,40,44)/t26-,27+,30?,31?,32+,33+,37+/m1/s1
Affinity DataIC50: 2.40nMpH: 5.5 T: 2°CAssay Description:The inhibition of HIV-1 protease activities were measured with peptide hydrolysis assays. The appearance of products and the corresponding loss of su...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
University of Pennsylvania

LigandPNGBDBM8533(monopyrrolinone-based inhibitor (-)-20 | monopyrro...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]1(Cc2ccccc2)N=CC(C2[C@@H]3OC(=O)N[C@@H]3c3ccccc23)C1=O
Show InChI InChI=1S/C36H39N3O6/c1-35(2,3)45-34(43)38-27(18-22-12-6-4-7-13-22)28(40)20-36(19-23-14-8-5-9-15-23)32(41)26(21-37-36)29-24-16-10-11-17-25(24)30-31(29)44-33(42)39-30/h4-17,21,26-31,40H,18-20H2,1-3H3,(H,38,43)(H,39,42)/t26?,27-,28-,29?,30+,31-,36-/m0/s1
Affinity DataIC50: 2.5nMpH: 5.5 T: 2°CAssay Description:The inhibition of HIV-1 protease activities were measured with peptide hydrolysis assays. The appearance of products and the corresponding loss of su...More data for this Ligand-Target Pair
TargetcAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A(Homo sapiens (Human))
Bayer Pharmaceuticals Corporation

Curated by ChEMBL
LigandPNGBDBM50209539(2-[3-cyano-2-(2'-ethoxy-biphenyl-4-yl)-6-fluoro-qu...)
Show SMILES CCOc1ccccc1-c1ccc(cc1)-c1nc2ccc(F)cc2c(NC(Cc2ccccc2)C(O)=O)c1C#N
Show InChI InChI=1S/C33H26FN3O3/c1-2-40-30-11-7-6-10-25(30)22-12-14-23(15-13-22)31-27(20-35)32(26-19-24(34)16-17-28(26)36-31)37-29(33(38)39)18-21-8-4-3-5-9-21/h3-17,19,29H,2,18H2,1H3,(H,36,37)(H,38,39)
Affinity DataIC50: 3nMAssay Description:Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assayMore data for this Ligand-Target Pair
TargetcAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A(Homo sapiens (Human))
Bayer Pharmaceuticals Corporation

Curated by ChEMBL
LigandPNGBDBM50209536(4-[3-cyano-2-(2'-ethoxy-biphenyl-4-yl)-6-fluoro-qu...)
Show SMILES CCOc1ccccc1-c1ccc(cc1)-c1nc2ccc(F)cc2c(NCCCC(O)=O)c1C#N
Show InChI InChI=1S/C28H24FN3O3/c1-2-35-25-7-4-3-6-21(25)18-9-11-19(12-10-18)27-23(17-30)28(31-15-5-8-26(33)34)22-16-20(29)13-14-24(22)32-27/h3-4,6-7,9-14,16H,2,5,8,15H2,1H3,(H,31,32)(H,33,34)
Affinity DataIC50: 3nMAssay Description:Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assayMore data for this Ligand-Target Pair
TargetcAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A(Homo sapiens (Human))
Bayer Pharmaceuticals Corporation

Curated by ChEMBL
LigandPNGBDBM50209525((R)-2-[3-cyano-2-(2'-ethoxy-biphenyl-4-yl)-6-metho...)
Show SMILES CCOc1ccccc1-c1ccc(cc1)-c1nc2ccc(OC)cc2c(N[C@H](C)C(O)=O)c1C#N
Show InChI InChI=1S/C28H25N3O4/c1-4-35-25-8-6-5-7-21(25)18-9-11-19(12-10-18)26-23(16-29)27(30-17(2)28(32)33)22-15-20(34-3)13-14-24(22)31-26/h5-15,17H,4H2,1-3H3,(H,30,31)(H,32,33)/t17-/m1/s1
Affinity DataIC50: 3nMAssay Description:Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assayMore data for this Ligand-Target Pair
TargetcAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A(Homo sapiens (Human))
Bayer Pharmaceuticals Corporation

Curated by ChEMBL
LigandPNGBDBM50209513(CHEMBL245788 | {[3-cyano-2-(2'-ethoxy-biphenyl-4-y...)
Show SMILES CCOc1ccccc1-c1ccc(cc1)-c1nc2ccc(F)cc2c(N(C)CC(O)=O)c1C#N
Show InChI InChI=1S/C27H22FN3O3/c1-3-34-24-7-5-4-6-20(24)17-8-10-18(11-9-17)26-22(15-29)27(31(2)16-25(32)33)21-14-19(28)12-13-23(21)30-26/h4-14H,3,16H2,1-2H3,(H,32,33)
Affinity DataIC50: 4nMAssay Description:Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assayMore data for this Ligand-Target Pair
TargetcAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A(Homo sapiens (Human))
Bayer Pharmaceuticals Corporation

Curated by ChEMBL
LigandPNGBDBM50209512((S)-2-[3-cyano-2-(2'-ethoxy-biphenyl-4-yl)-6-fluor...)
Show SMILES CCOc1ccccc1-c1ccc(cc1)-c1nc2ccc(F)cc2c(N[C@@H](C)C(O)=O)c1C#N
Show InChI InChI=1S/C27H22FN3O3/c1-3-34-24-7-5-4-6-20(24)17-8-10-18(11-9-17)25-22(15-29)26(30-16(2)27(32)33)21-14-19(28)12-13-23(21)31-25/h4-14,16H,3H2,1-2H3,(H,30,31)(H,32,33)/t16-/m0/s1
Affinity DataIC50: 4nMAssay Description:Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assayMore data for this Ligand-Target Pair
TargetcAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A(Homo sapiens (Human))
Bayer Pharmaceuticals Corporation

Curated by ChEMBL
LigandPNGBDBM50209519(4-[3-cyano-2-(2'-ethoxy-3-fluoro-biphenyl-4-yl)-6-...)
Show SMILES CCOc1ccccc1-c1ccc(c(F)c1)-c1nc2ccc(F)cc2c(NCCCC(O)=O)c1C#N
Show InChI InChI=1S/C28H23F2N3O3/c1-2-36-25-7-4-3-6-19(25)17-9-11-20(23(30)14-17)28-22(16-31)27(32-13-5-8-26(34)35)21-15-18(29)10-12-24(21)33-28/h3-4,6-7,9-12,14-15H,2,5,8,13H2,1H3,(H,32,33)(H,34,35)
Affinity DataIC50: 4nMAssay Description:Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assayMore data for this Ligand-Target Pair
TargetcAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A(Homo sapiens (Human))
Bayer Pharmaceuticals Corporation

Curated by ChEMBL
LigandPNGBDBM50209544(2-[3-cyano-2-(2'-ethoxy-biphenyl-4-yl)-6-fluoro-qu...)
Show SMILES CCOc1ccccc1-c1ccc(cc1)-c1nc2ccc(F)cc2c(NC(CC)C(O)=O)c1C#N
Show InChI InChI=1S/C28H24FN3O3/c1-3-23(28(33)34)31-27-21-15-19(29)13-14-24(21)32-26(22(27)16-30)18-11-9-17(10-12-18)20-7-5-6-8-25(20)35-4-2/h5-15,23H,3-4H2,1-2H3,(H,31,32)(H,33,34)
Affinity DataIC50: 5nMAssay Description:Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assayMore data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
University of Pennsylvania

LigandPNGBDBM728((3S)-oxolan-3-yl N-[(2S,3S)-4-[(2S)-2-benzyl-3-oxo...)
Show SMILES O[C@@H](C[C@]1(Cc2ccccc2)N=CC(C2CNC(=O)c3ccccc23)C1=O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1
Show InChI InChI=1S/C35H37N3O6/c39-31(30(17-23-9-3-1-4-10-23)38-34(42)44-25-15-16-43-22-25)19-35(18-24-11-5-2-6-12-24)32(40)29(21-37-35)28-20-36-33(41)27-14-8-7-13-26(27)28/h1-14,21,25,28-31,39H,15-20,22H2,(H,36,41)(H,38,42)/t25-,28?,29?,30-,31-,35-/m0/s1
Affinity DataIC50: 5.70nMpH: 5.5 T: 2°CAssay Description:The inhibition of HIV-1 protease activities were measured with peptide hydrolysis assays. The appearance of products and the corresponding loss of su...More data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
University of Pennsylvania

LigandPNGBDBM728((3S)-oxolan-3-yl N-[(2S,3S)-4-[(2S)-2-benzyl-3-oxo...)
Show SMILES O[C@@H](C[C@]1(Cc2ccccc2)N=CC(C2CNC(=O)c3ccccc23)C1=O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1
Show InChI InChI=1S/C35H37N3O6/c39-31(30(17-23-9-3-1-4-10-23)38-34(42)44-25-15-16-43-22-25)19-35(18-24-11-5-2-6-12-24)32(40)29(21-37-35)28-20-36-33(41)27-14-8-7-13-26(27)28/h1-14,21,25,28-31,39H,15-20,22H2,(H,36,41)(H,38,42)/t25-,28?,29?,30-,31-,35-/m0/s1
Affinity DataIC50: 5.70nMpH: 5.5 T: 2°CAssay Description:All enzyme assays were performed under initial velocity and steady-state conditions. The conditions for the enzyme catalyzed hydrolysis of the cleava...More data for this Ligand-Target Pair
TargetcAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A(Homo sapiens (Human))
Bayer Pharmaceuticals Corporation

Curated by ChEMBL
LigandPNGBDBM50209551(2-[3-cyano-2-(2'-ethoxy-biphenyl-4-yl)-6-fluoro-qu...)
Show SMILES CCOc1ccccc1-c1ccc(cc1)-c1nc2ccc(F)cc2c(NC(C)C(O)=O)c1C#N
Show InChI InChI=1S/C27H22FN3O3/c1-3-34-24-7-5-4-6-20(24)17-8-10-18(11-9-17)25-22(15-29)26(30-16(2)27(32)33)21-14-19(28)12-13-23(21)31-25/h4-14,16H,3H2,1-2H3,(H,30,31)(H,32,33)
Affinity DataIC50: 6nMAssay Description:Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assayMore data for this Ligand-Target Pair
TargetcAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A(Homo sapiens (Human))
Bayer Pharmaceuticals Corporation

Curated by ChEMBL
LigandPNGBDBM50209531((R)-2-[3-cyano-2-(2'-ethoxy-biphenyl-4-yl)-6-fluor...)
Show SMILES CCOc1ccccc1-c1ccc(cc1)-c1nc2ccc(F)cc2c(N[C@H](C)C(O)=O)c1C#N
Show InChI InChI=1S/C27H22FN3O3/c1-3-34-24-7-5-4-6-20(24)17-8-10-18(11-9-17)25-22(15-29)26(30-16(2)27(32)33)21-14-19(28)12-13-23(21)31-25/h4-14,16H,3H2,1-2H3,(H,30,31)(H,32,33)/t16-/m1/s1
Affinity DataIC50: 6nMAssay Description:Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assayMore data for this Ligand-Target Pair
TargetcAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A(Homo sapiens (Human))
Bayer Pharmaceuticals Corporation

Curated by ChEMBL
LigandPNGBDBM50209533((R)-2-[3-cyano-2-(2'-ethoxy-biphenyl-4-yl)-7-methy...)
Show SMILES CCOc1ccccc1-c1ccc(cc1)-c1nc2cc(C)ccc2c(N[C@H](C)C(O)=O)c1C#N
Show InChI InChI=1S/C28H25N3O3/c1-4-34-25-8-6-5-7-21(25)19-10-12-20(13-11-19)26-23(16-29)27(30-18(3)28(32)33)22-14-9-17(2)15-24(22)31-26/h5-15,18H,4H2,1-3H3,(H,30,31)(H,32,33)/t18-/m1/s1
Affinity DataIC50: 6nMAssay Description:Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assayMore data for this Ligand-Target Pair
TargetcAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A(Homo sapiens (Human))
Bayer Pharmaceuticals Corporation

Curated by ChEMBL
LigandPNGBDBM50209542(CHEMBL245984 | {[3-cyano-2-(2'-ethoxy-biphenyl-4-y...)
Show SMILES CCOc1ccccc1-c1ccc(cc1)-c1nc2ccc(F)cc2c(N(CC)CC(O)=O)c1C#N
Show InChI InChI=1S/C28H24FN3O3/c1-3-32(17-26(33)34)28-22-15-20(29)13-14-24(22)31-27(23(28)16-30)19-11-9-18(10-12-19)21-7-5-6-8-25(21)35-4-2/h5-15H,3-4,17H2,1-2H3,(H,33,34)
Affinity DataIC50: 7nMAssay Description:Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assayMore data for this Ligand-Target Pair
TargetcAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A(Homo sapiens (Human))
Bayer Pharmaceuticals Corporation

Curated by ChEMBL
LigandPNGBDBM50209523(CHEMBL247973 | [3-cyano-2-(2'-ethoxy-biphenyl-4-yl...)
Show SMILES CCOc1ccccc1-c1ccc(cc1)-c1nc2ccc(F)cc2c(NCC(O)=O)c1C#N
Show InChI InChI=1S/C26H20FN3O3/c1-2-33-23-6-4-3-5-19(23)16-7-9-17(10-8-16)25-21(14-28)26(29-15-24(31)32)20-13-18(27)11-12-22(20)30-25/h3-13H,2,15H2,1H3,(H,29,30)(H,31,32)
Affinity DataIC50: 7nMAssay Description:Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assayMore data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
University of Pennsylvania

LigandPNGBDBM720(Pyrrolinone deriv. 1 | Pyrrolinone inhibitor 1 | t...)
Show SMILES CC(C)C[C@]1(N=CC([C@@H](Cc2ccccc2)C(N)=O)C1=O)C1C=N[C@](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)(Cc2ccccc2)C1=O
Show InChI InChI=1S/C43H52N4O6/c1-28(2)23-43(37(49)33(26-46-43)32(39(44)51)21-29-15-9-6-10-16-29)34-27-45-42(38(34)50,24-31-19-13-8-14-20-31)25-36(48)35(22-30-17-11-7-12-18-30)47-40(52)53-41(3,4)5/h6-20,26-28,32-36,48H,21-25H2,1-5H3,(H2,44,51)(H,47,52)/t32-,33?,34?,35+,36+,42+,43+/m1/s1
Affinity DataIC50: 10nMpH: 5.5 T: 2°CAssay Description:All enzyme assays were performed under initial velocity and steady-state conditions. The conditions for the enzyme catalyzed hydrolysis of the cleava...More data for this Ligand-Target Pair
TargetcAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A(Homo sapiens (Human))
Bayer Pharmaceuticals Corporation

Curated by ChEMBL
LigandPNGBDBM50209532(2-{[3-cyano-2-(2'-ethoxy-biphenyl-4-yl)-6-fluoro-q...)
Show SMILES CCOc1ccccc1-c1ccc(cc1)-c1nc2ccc(F)cc2c(N(C)C(C)C(O)=O)c1C#N
Show InChI InChI=1S/C28H24FN3O3/c1-4-35-25-8-6-5-7-21(25)18-9-11-19(12-10-18)26-23(16-30)27(32(3)17(2)28(33)34)22-15-20(29)13-14-24(22)31-26/h5-15,17H,4H2,1-3H3,(H,33,34)
Affinity DataIC50: 10nMAssay Description:Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assayMore data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [501-599](Human immunodeficiency virus type 1)
University of Pennsylvania

LigandPNGBDBM725(Boc-Monopyrrolinone Inhibitor | Pyrrolinone deriv....)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]1(Cc2ccccc2)N=CC(C2[C@H](O)Cc3ccccc23)C1=O
Show InChI InChI=1S/C35H40N2O5/c1-34(2,3)42-33(41)37-28(18-23-12-6-4-7-13-23)30(39)21-35(20-24-14-8-5-9-15-24)32(40)27(22-36-35)31-26-17-11-10-16-25(26)19-29(31)38/h4-17,22,27-31,38-39H,18-21H2,1-3H3,(H,37,41)/t27?,28-,29+,30-,31?,35-/m0/s1
Affinity DataIC50: 11.9nMpH: 5.5 T: 2°CAssay Description:All enzyme assays were performed under initial velocity and steady-state conditions. The conditions for the enzyme catalyzed hydrolysis of the cleava...More data for this Ligand-Target Pair
TargetcAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A(Homo sapiens (Human))
Bayer Pharmaceuticals Corporation

Curated by ChEMBL
LigandPNGBDBM50209535(1-[3-Cyano-2-(2'-ethoxy-biphenyl-4-yl)-6-fluoro-qu...)
Show SMILES CCOc1ccccc1-c1ccc(cc1)-c1nc2ccc(F)cc2c(NC2(CCCC2)C(O)=O)c1C#N
Show InChI InChI=1S/C30H26FN3O3/c1-2-37-26-8-4-3-7-22(26)19-9-11-20(12-10-19)27-24(18-32)28(23-17-21(31)13-14-25(23)33-27)34-30(29(35)36)15-5-6-16-30/h3-4,7-14,17H,2,5-6,15-16H2,1H3,(H,33,34)(H,35,36)
Affinity DataIC50: 16nMAssay Description:Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assayMore data for this Ligand-Target Pair
TargetcAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A(Homo sapiens (Human))
Bayer Pharmaceuticals Corporation

Curated by ChEMBL
LigandPNGBDBM50209527(4-[3-cyano-2-(2'-ethoxy-2-fluoro-biphenyl-4-yl)-6-...)
Show SMILES CCOc1ccccc1-c1ccc(cc1F)-c1nc2ccc(F)cc2c(NCCCC(O)=O)c1C#N
Show InChI InChI=1S/C28H23F2N3O3/c1-2-36-25-7-4-3-6-20(25)19-11-9-17(14-23(19)30)27-22(16-31)28(32-13-5-8-26(34)35)21-15-18(29)10-12-24(21)33-27/h3-4,6-7,9-12,14-15H,2,5,8,13H2,1H3,(H,32,33)(H,34,35)
Affinity DataIC50: 18nMAssay Description:Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assayMore data for this Ligand-Target Pair
TargetcAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A(Homo sapiens (Human))
Bayer Pharmaceuticals Corporation

Curated by ChEMBL
LigandPNGBDBM50209541((R)-2-[6-chloro-3-cyano-2-(2'-ethoxy-biphenyl-4-yl...)
Show SMILES CCOc1ccccc1-c1ccc(cc1)-c1nc2ccc(Cl)cc2c(N[C@H](C)C(O)=O)c1C#N
Show InChI InChI=1S/C27H22ClN3O3/c1-3-34-24-7-5-4-6-20(24)17-8-10-18(11-9-17)25-22(15-29)26(30-16(2)27(32)33)21-14-19(28)12-13-23(21)31-25/h4-14,16H,3H2,1-2H3,(H,30,31)(H,32,33)/t16-/m1/s1
Affinity DataIC50: 18nMAssay Description:Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assayMore data for this Ligand-Target Pair
TargetDimer of Gag-Pol polyprotein [489-587](Human immunodeficiency virus type 1)
University of Pennsylvania

LigandPNGBDBM8531(monopyrrolinone-based inhibitor (+)-18 | monopyrro...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]1(Cc2ccccc2)N=CC(C2C[C@H](CC(N)=O)c3ccccc23)C1=O
Show InChI InChI=1S/C37H43N3O5/c1-36(2,3)45-35(44)40-31(18-24-12-6-4-7-13-24)32(41)22-37(21-25-14-8-5-9-15-25)34(43)30(23-39-37)29-19-26(20-33(38)42)27-16-10-11-17-28(27)29/h4-17,23,26,29-32,41H,18-22H2,1-3H3,(H2,38,42)(H,40,44)/t26-,29?,30?,31+,32+,37+/m1/s1
Affinity DataIC50: 20.5nMpH: 5.5 T: 2°CAssay Description:The inhibition of HIV-1 protease activities were measured with peptide hydrolysis assays. The appearance of products and the corresponding loss of su...More data for this Ligand-Target Pair
TargetcAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A(Homo sapiens (Human))
Bayer Pharmaceuticals Corporation

Curated by ChEMBL
LigandPNGBDBM50209548((R)-2-[7-chloro-3-cyano-2-(2'-ethoxy-biphenyl-4-yl...)
Show SMILES CCOc1ccccc1-c1ccc(cc1)-c1nc2cc(Cl)ccc2c(N[C@H](C)C(O)=O)c1C#N
Show InChI InChI=1S/C27H22ClN3O3/c1-3-34-24-7-5-4-6-20(24)17-8-10-18(11-9-17)25-22(15-29)26(30-16(2)27(32)33)21-13-12-19(28)14-23(21)31-25/h4-14,16H,3H2,1-2H3,(H,30,31)(H,32,33)/t16-/m1/s1
Affinity DataIC50: 21nMAssay Description:Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assayMore data for this Ligand-Target Pair
TargetcAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A(Homo sapiens (Human))
Bayer Pharmaceuticals Corporation

Curated by ChEMBL
LigandPNGBDBM50209529((R)-2-[3-cyano-2-(2'-ethoxy-biphenyl-4-yl)-6-fluor...)
Show SMILES CCOc1ccccc1-c1ccc(cc1)-c1nc2ccc(F)cc2c(N[C@H](Cc2ccccc2)C(O)=O)c1C#N
Show InChI InChI=1S/C33H26FN3O3/c1-2-40-30-11-7-6-10-25(30)22-12-14-23(15-13-22)31-27(20-35)32(26-19-24(34)16-17-28(26)36-31)37-29(33(38)39)18-21-8-4-3-5-9-21/h3-17,19,29H,2,18H2,1H3,(H,36,37)(H,38,39)/t29-/m1/s1
Affinity DataIC50: 22nMAssay Description:Inhibition of human recombinant PDE10A transfected in insect Sf9 cells by scintillation proximity assayMore data for this Ligand-Target Pair
TargetP2X purinoceptor 3(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50379718(CHEMBL2011127)
Show SMILES CC(C)N1Cc2c(nc(nc2N(C)Cc2cc3ccccc3cn2)N2CCN(CC2)C(C)=O)C1=O
Show InChI InChI=1S/C26H31N7O2/c1-17(2)33-16-22-23(25(33)35)28-26(32-11-9-31(10-12-32)18(3)34)29-24(22)30(4)15-21-13-19-7-5-6-8-20(19)14-27-21/h5-8,13-14,17H,9-12,15-16H2,1-4H3
Affinity DataIC50: 22nMAssay Description:Antagonist activity at human P2X3 receptor expressed in RLE cells assessed as inhibition of (alpha,beta)me-ATP-induced intracellular calcium level by...More data for this Ligand-Target Pair
TargetP2X purinoceptor 3(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50379717(CHEMBL2011126)
Show SMILES CC(C)N1Cc2c(nc(nc2NCc2cc3ccccc3cn2)N2CCN(CC2)C(C)=O)C1=O
Show InChI InChI=1S/C25H29N7O2/c1-16(2)32-15-21-22(24(32)34)28-25(31-10-8-30(9-11-31)17(3)33)29-23(21)27-14-20-12-18-6-4-5-7-19(18)13-26-20/h4-7,12-13,16H,8-11,14-15H2,1-3H3,(H,27,28,29)
Affinity DataIC50: 24nMAssay Description:Antagonist activity at human P2X3 receptor expressed in RLE cells assessed as inhibition of (alpha,beta)me-ATP-induced intracellular calcium level by...More data for this Ligand-Target Pair
TargetP2X purinoceptor 3(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50379716(CHEMBL2011125)
Show SMILES CC(C)N1Cc2c(nc(nc2NCc2cnc3ccccc3c2)N2CCN(CC2)C(C)=O)C1=O
Show InChI InChI=1S/C25H29N7O2/c1-16(2)32-15-20-22(24(32)34)28-25(31-10-8-30(9-11-31)17(3)33)29-23(20)27-14-18-12-19-6-4-5-7-21(19)26-13-18/h4-7,12-13,16H,8-11,14-15H2,1-3H3,(H,27,28,29)
Affinity DataIC50: 24nMAssay Description:Antagonist activity at human P2X3 receptor expressed in RLE cells assessed as inhibition of (alpha,beta)me-ATP-induced intracellular calcium level by...More data for this Ligand-Target Pair
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