Compile Data Set for Download or QSAR
Found 466 with Last Name = 'jeng' and Initial = 'ay'
TargetEndothelin-1 receptor(Homo sapiens (Human))
Novartis Institute for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50101257((1R,2S,3R)-1-Benzo[1,3]dioxol-5-yl-3-(2-carboxymet...)
Show SMILES CCCOc1ccc2[C@H]([C@@H]([C@H](c2c1)c1ccc(OC)cc1OCC(O)=O)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H28O9/c1-3-10-35-18-6-7-19-21(12-18)27(20-8-5-17(34-2)13-23(20)36-14-25(30)31)28(29(32)33)26(19)16-4-9-22-24(11-16)38-15-37-22/h4-9,11-13,26-28H,3,10,14-15H2,1-2H3,(H,30,31)(H,32,33)/t26-,27+,28+/m1/s1
Affinity DataKi:  0.430nMAssay Description:Tested for in vitro inhibition of [125I]-ET-1 binding to CHO cells expressing human Endothelin A receptorMore data for this Ligand-Target Pair
TargetEndothelin receptor type B(Homo sapiens (Human))
Novartis Institute for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50101257((1R,2S,3R)-1-Benzo[1,3]dioxol-5-yl-3-(2-carboxymet...)
Show SMILES CCCOc1ccc2[C@H]([C@@H]([C@H](c2c1)c1ccc(OC)cc1OCC(O)=O)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H28O9/c1-3-10-35-18-6-7-19-21(12-18)27(20-8-5-17(34-2)13-23(20)36-14-25(30)31)28(29(32)33)26(19)16-4-9-22-24(11-16)38-15-37-22/h4-9,11-13,26-28H,3,10,14-15H2,1-2H3,(H,30,31)(H,32,33)/t26-,27+,28+/m1/s1
Affinity DataKi:  15nMAssay Description:Inhibition of [125I]-ET-1 binding to CHO cells expressing human Endothelin B receptor at a concentration of 1 uMMore data for this Ligand-Target Pair
TargetCytochrome P450 11B2, mitochondrial(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50323359((S)-2-{6-[(S)-1-(4-Chloro-phenyl)-ethyl]-5,5-dioxo...)
Show SMILES C[C@H](N1Cc2cncn2C(C[C@H](O)c2ccccc2)S1(=O)=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H22ClN3O3S/c1-15(16-7-9-18(22)10-8-16)25-13-19-12-23-14-24(19)21(29(25,27)28)11-20(26)17-5-3-2-4-6-17/h2-10,12,14-15,20-21,26H,11,13H2,1H3/t15-,20-,21?/m0/s1
Affinity DataIC50: 0.300nMAssay Description:Inhibition of human recombinant CYP11B2 by cell-based assayMore data for this Ligand-Target Pair
TargetNeprilysin(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM153128(US8993631, 36)
Show SMILES C[C@H](C[C@@H](Cc1ccc(cc1)-c1cccc(Cl)c1)NC(=O)CCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H24ClNO5/c1-14(22(28)29)11-19(24-20(25)9-10-21(26)27)12-15-5-7-16(8-6-15)17-3-2-4-18(23)13-17/h2-8,13-14,19H,9-12H2,1H3,(H,24,25)(H,26,27)(H,28,29)/t14-,19+/m1/s1
Affinity DataIC50: 0.300nMAssay Description:Inhibition of recombinant human NEP expressed in insect cells preincubated for 1 hr using Cys(PT14)-Arg-Arg-Leu-Trp-OH as substrate and measured afte...More data for this Ligand-Target Pair
TargetCytochrome P450 11B1, mitochondrial(Rattus norvegicus)
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50444550(CHEMBL3099704)
Show SMILES Fc1ccc(cc1)-c1cc(ccc1[C@H]1CCCCc2cncn12)C#N
Show InChI InChI=1S/C21H18FN3/c22-17-8-6-16(7-9-17)20-11-15(12-23)5-10-19(20)21-4-2-1-3-18-13-24-14-25(18)21/h5-11,13-14,21H,1-4H2/t21-/m1/s1
Affinity DataIC50: 0.300nMAssay Description:Inhibition of rat recombinant CYP11B1 using 11-deoxycortisol as substrate by cell-based assayMore data for this Ligand-Target Pair
TargetCytochrome P450 11B1, mitochondrial(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50444550(CHEMBL3099704)
Show SMILES Fc1ccc(cc1)-c1cc(ccc1[C@H]1CCCCc2cncn12)C#N
Show InChI InChI=1S/C21H18FN3/c22-17-8-6-16(7-9-17)20-11-15(12-23)5-10-19(20)21-4-2-1-3-18-13-24-14-25(18)21/h5-11,13-14,21H,1-4H2/t21-/m1/s1
Affinity DataIC50: 0.300nMAssay Description:Inhibition of human recombinant CYP11B1 using 11-deoxycortisol as substrate by cell-based assayMore data for this Ligand-Target Pair
TargetNeprilysin(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM130359(US8822534, Example 5-39 | US8993631, 5-8)
Show SMILES COc1ccc(Cl)cc1-c1ccc(C[C@H](CC(O)=O)NC(=O)CCC(O)=O)cc1
Show InChI InChI=1S/C21H22ClNO6/c1-29-18-7-6-15(22)11-17(18)14-4-2-13(3-5-14)10-16(12-21(27)28)23-19(24)8-9-20(25)26/h2-7,11,16H,8-10,12H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t16-/m1/s1
Affinity DataIC50: 0.380nMAssay Description:Inhibition of recombinant human NEP expressed in insect cells preincubated for 1 hr using Cys(PT14)-Arg-Arg-Leu-Trp-OH as substrate and measured afte...More data for this Ligand-Target Pair
TargetCytochrome P450 11B2, mitochondrial(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50444550(CHEMBL3099704)
Show SMILES Fc1ccc(cc1)-c1cc(ccc1[C@H]1CCCCc2cncn12)C#N
Show InChI InChI=1S/C21H18FN3/c22-17-8-6-16(7-9-17)20-11-15(12-23)5-10-19(20)21-4-2-1-3-18-13-24-14-25(18)21/h5-11,13-14,21H,1-4H2/t21-/m1/s1
Affinity DataIC50: 0.400nMAssay Description:Inhibition of human recombinant CYP11B2 using 11-deoxycorticosterone as substrate by cell-based assayMore data for this Ligand-Target Pair
TargetNeprilysin(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50291559(CHEMBL268473 | {2-Benzo[1,3]dioxol-5-yl-1-[(S)-2-b...)
Show SMILES OP(O)(=O)C(Cc1ccc2OCOc2c1)N[C@@H](Cc1ccc(cc1)-c1ccccc1)c1nnn[nH]1
Show InChI InChI=1S/C24H24N5O5P/c30-35(31,32)23(14-17-8-11-21-22(13-17)34-15-33-21)25-20(24-26-28-29-27-24)12-16-6-9-19(10-7-16)18-4-2-1-3-5-18/h1-11,13,20,23,25H,12,14-15H2,(H2,30,31,32)(H,26,27,28,29)/t20-,23?/m0/s1
Affinity DataIC50: 0.600nMAssay Description:Inhibition of neutral endopeptidase 24.11(NEP)More data for this Ligand-Target Pair
TargetNeprilysin(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50291555(CHEMBL276690 | {2-Benzo[1,3]dioxol-4-yl-1-[(S)-2-b...)
Show SMILES OP(O)(=O)C(Cc1cccc2OCOc12)N[C@@H](Cc1ccc(cc1)-c1ccccc1)c1nnn[nH]1
Show InChI InChI=1S/C24H24N5O5P/c30-35(31,32)22(14-19-7-4-8-21-23(19)34-15-33-21)25-20(24-26-28-29-27-24)13-16-9-11-18(12-10-16)17-5-2-1-3-6-17/h1-12,20,22,25H,13-15H2,(H2,30,31,32)(H,26,27,28,29)/t20-,22?/m0/s1
Affinity DataIC50: 0.700nMAssay Description:Inhibition of neutral endopeptidase 24.11(NEP)More data for this Ligand-Target Pair
TargetCytochrome P450 11B2, mitochondrial(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50444549(CHEMBL3099695)
Show SMILES Fc1cc(ccc1[C@H]1CCc2cncn12)C#N
Show InChI InChI=1S/C13H10FN3/c14-12-5-9(6-15)1-3-11(12)13-4-2-10-7-16-8-17(10)13/h1,3,5,7-8,13H,2,4H2/t13-/m1/s1
Affinity DataIC50: 0.700nMAssay Description:Inhibition of human recombinant CYP11B2 using 11-deoxycorticosterone as substrate after 2 hrs by scintillation proximity assayMore data for this Ligand-Target Pair
TargetCytochrome P450 11B2, mitochondrial(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50444549(CHEMBL3099695)
Show SMILES Fc1cc(ccc1[C@H]1CCc2cncn12)C#N
Show InChI InChI=1S/C13H10FN3/c14-12-5-9(6-15)1-3-11(12)13-4-2-10-7-16-8-17(10)13/h1,3,5,7-8,13H,2,4H2/t13-/m1/s1
Affinity DataIC50: 0.700nMAssay Description:Inhibition of human recombinant CYP11B2 using 11-deoxycorticosterone as substrate by cell-based assayMore data for this Ligand-Target Pair
TargetNeprilysin(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50291558(CHEMBL276872 | {1-[(S)-2-Biphenyl-4-yl-1-(1H-tetra...)
Show SMILES OP(O)(=O)C(Cc1ccccc1)N[C@@H](Cc1ccc(cc1)-c1ccccc1)c1nnn[nH]1
Show InChI InChI=1S/C23H24N5O3P/c29-32(30,31)22(16-17-7-3-1-4-8-17)24-21(23-25-27-28-26-23)15-18-11-13-20(14-12-18)19-9-5-2-6-10-19/h1-14,21-22,24H,15-16H2,(H2,29,30,31)(H,25,26,27,28)/t21-,22?/m0/s1
Affinity DataIC50: 0.740nMAssay Description:Inhibition of neutral endopeptidase 24.11(NEP)More data for this Ligand-Target Pair
TargetNeprilysin(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50509659(CHEMBL4443138)
Show SMILES CC(C[C@@H](Cc1ccc(cc1)-c1cccc(Cl)c1)NC(=O)CCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H24ClNO5/c1-14(22(28)29)11-19(24-20(25)9-10-21(26)27)12-15-5-7-16(8-6-15)17-3-2-4-18(23)13-17/h2-8,13-14,19H,9-12H2,1H3,(H,24,25)(H,26,27)(H,28,29)/t14?,19-/m0/s1
Affinity DataIC50: 0.800nMAssay Description:Inhibition of recombinant human NEP expressed in insect cells preincubated for 1 hr using Cys(PT14)-Arg-Arg-Leu-Trp-OH as substrate and measured afte...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCytochrome P450 11B2, mitochondrial(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50323356(6-[(S)-1-(4-Chloro-phenyl)-ethyl]-4-isopropoxymeth...)
Show SMILES CC(C)OCC1n2cncc2CN([C@@H](C)c2ccc(Cl)cc2)S1(=O)=O
Show InChI InChI=1S/C17H22ClN3O3S/c1-12(2)24-10-17-20-11-19-8-16(20)9-21(25(17,22)23)13(3)14-4-6-15(18)7-5-14/h4-8,11-13,17H,9-10H2,1-3H3/t13-,17?/m0/s1
Affinity DataIC50: 0.800nMAssay Description:Inhibition of human recombinant CYP11B2 by cell-based assayMore data for this Ligand-Target Pair
TargetCytochrome P450 11B2, mitochondrial(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50323355(6-[(S)-1-(4-Chloro-phenyl)-ethyl]-4-(2-methoxy-2-m...)
Show SMILES COC(C)(C)CC1n2cncc2CN([C@@H](C)c2ccc(Cl)cc2)S1(=O)=O
Show InChI InChI=1S/C18H24ClN3O3S/c1-13(14-5-7-15(19)8-6-14)22-11-16-10-20-12-21(16)17(26(22,23)24)9-18(2,3)25-4/h5-8,10,12-13,17H,9,11H2,1-4H3/t13-,17?/m0/s1
Affinity DataIC50: 0.900nMAssay Description:Inhibition of human recombinant CYP11B2 by cell-based assayMore data for this Ligand-Target Pair
TargetNeprilysin(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50064106(CGS-26303 | CHEMBL290698 | {[(R)-2-Biphenyl-4-yl-1...)
Show SMILES OP(O)(=O)CN[C@@H](Cc1ccc(cc1)-c1ccccc1)c1nnn[nH]1
Show InChI InChI=1S/C16H18N5O3P/c22-25(23,24)11-17-15(16-18-20-21-19-16)10-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-9,15,17H,10-11H2,(H2,22,23,24)(H,18,19,20,21)/t15-/m0/s1
Affinity DataIC50: 0.900nMAssay Description:Inhibition of neutral endopeptidase 24.11(NEP)More data for this Ligand-Target Pair
TargetCytochrome P450 11B2, mitochondrial(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50444548(CHEMBL3099696)
Show SMILES Cc1cc(ccc1[C@H]1CCc2cncn12)C#N
Show InChI InChI=1S/C14H13N3/c1-10-6-11(7-15)2-4-13(10)14-5-3-12-8-16-9-17(12)14/h2,4,6,8-9,14H,3,5H2,1H3/t14-/m1/s1
Affinity DataIC50: 0.900nMAssay Description:Inhibition of human recombinant CYP11B2 using 11-deoxycorticosterone as substrate by cell-based assayMore data for this Ligand-Target Pair
TargetCytochrome P450 11B2, mitochondrial(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50444550(CHEMBL3099704)
Show SMILES Fc1ccc(cc1)-c1cc(ccc1[C@H]1CCCCc2cncn12)C#N
Show InChI InChI=1S/C21H18FN3/c22-17-8-6-16(7-9-17)20-11-15(12-23)5-10-19(20)21-4-2-1-3-18-13-24-14-25(18)21/h5-11,13-14,21H,1-4H2/t21-/m1/s1
Affinity DataIC50: 1nMAssay Description:Inhibition of CYP11B2 in human NCI-H295R cells assessed as inhibition of angiotensin-2-induced aldosterone production after 24 hrs by RIAMore data for this Ligand-Target Pair
TargetNeprilysin(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50064106(CGS-26303 | CHEMBL290698 | {[(R)-2-Biphenyl-4-yl-1...)
Show SMILES OP(O)(=O)CN[C@@H](Cc1ccc(cc1)-c1ccccc1)c1nnn[nH]1
Show InChI InChI=1S/C16H18N5O3P/c22-25(23,24)11-17-15(16-18-20-21-19-16)10-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-9,15,17H,10-11H2,(H2,22,23,24)(H,18,19,20,21)/t15-/m0/s1
Affinity DataIC50: 1nMAssay Description:Inhibitory activity against neutral endopeptidase (NEP).More data for this Ligand-Target Pair
TargetNeprilysin(Rattus norvegicus (Rat))
Novartis Institute for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50064106(CGS-26303 | CHEMBL290698 | {[(R)-2-Biphenyl-4-yl-1...)
Show SMILES OP(O)(=O)CN[C@@H](Cc1ccc(cc1)-c1ccccc1)c1nnn[nH]1
Show InChI InChI=1S/C16H18N5O3P/c22-25(23,24)11-17-15(16-18-20-21-19-16)10-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-9,15,17H,10-11H2,(H2,22,23,24)(H,18,19,20,21)/t15-/m0/s1
Affinity DataIC50: 1nMAssay Description:In vitro inhibition of rat neutral endopeptidaseMore data for this Ligand-Target Pair
TargetCytochrome P450 11B2, mitochondrial(Rattus norvegicus)
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50444550(CHEMBL3099704)
Show SMILES Fc1ccc(cc1)-c1cc(ccc1[C@H]1CCCCc2cncn12)C#N
Show InChI InChI=1S/C21H18FN3/c22-17-8-6-16(7-9-17)20-11-15(12-23)5-10-19(20)21-4-2-1-3-18-13-24-14-25(18)21/h5-11,13-14,21H,1-4H2/t21-/m1/s1
Affinity DataIC50: 1nMAssay Description:Inhibition of rat recombinant CYP11B2 using 11-deoxycorticosterone as substrate by cell-based assayMore data for this Ligand-Target Pair
TargetCytochrome P450 11B2, mitochondrial(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50500190(CHEMBL3746080)
Show SMILES CCS(=O)(=O)NCc1cncc(c1)-c1cc2ccc(Cl)nc2n1C
Show InChI InChI=1S/C16H17ClN4O2S/c1-3-24(22,23)19-9-11-6-13(10-18-8-11)14-7-12-4-5-15(17)20-16(12)21(14)2/h4-8,10,19H,3,9H2,1-2H3
Affinity DataIC50: 1.10nMAssay Description:Inhibition of human recombinant CYP11B2 using 11-deoxycorticosterone as substrate after 2 hrs by scintillation proximity assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCytochrome P450 11B2, mitochondrial(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50323357(6-[(S)-1-(4-Chloro-phenyl)-ethyl]-4-cyclopropylmet...)
Show SMILES C[C@H](N1Cc2cncn2C(CC2CC2)S1(=O)=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C17H20ClN3O2S/c1-12(14-4-6-15(18)7-5-14)21-10-16-9-19-11-20(16)17(24(21,22)23)8-13-2-3-13/h4-7,9,11-13,17H,2-3,8,10H2,1H3/t12-,17?/m0/s1
Affinity DataIC50: 1.30nMAssay Description:Inhibition of human recombinant CYP11B2 by cell-based assayMore data for this Ligand-Target Pair
TargetCytochrome P450 11B2, mitochondrial(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50500191(CHEMBL3747584)
Show SMILES Cc1c(-c2cccnc2)n(C)c2ccccc12
Show InChI InChI=1S/C15H14N2/c1-11-13-7-3-4-8-14(13)17(2)15(11)12-6-5-9-16-10-12/h3-10H,1-2H3
Affinity DataIC50: 1.40nMAssay Description:Inhibition of human recombinant CYP11B2 using 11-deoxycorticosterone as substrate after 2 hrs by scintillation proximity assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCytochrome P450 11B1, mitochondrial(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50444548(CHEMBL3099696)
Show SMILES Cc1cc(ccc1[C@H]1CCc2cncn12)C#N
Show InChI InChI=1S/C14H13N3/c1-10-6-11(7-15)2-4-13(10)14-5-3-12-8-16-9-17(12)14/h2,4,6,8-9,14H,3,5H2,1H3/t14-/m1/s1
Affinity DataIC50: 1.5nMAssay Description:Inhibition of human recombinant CYP11B1 using 11-deoxycortisol as substrate by cell-based assayMore data for this Ligand-Target Pair
TargetNeprilysin(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM130365(US8822534, Example 11-1 | US8822534, Example 12-1 ...)
Show SMILES OC(=O)CCC(=O)N[C@@H](CC(O)=O)Cc1ccc(cc1)-c1cccc(Cl)c1
Show InChI InChI=1S/C20H20ClNO5/c21-16-3-1-2-15(11-16)14-6-4-13(5-7-14)10-17(12-20(26)27)22-18(23)8-9-19(24)25/h1-7,11,17H,8-10,12H2,(H,22,23)(H,24,25)(H,26,27)/t17-/m1/s1
Affinity DataIC50: 1.5nMAssay Description:Inhibition of recombinant human NEP expressed in insect cells preincubated for 1 hr using Cys(PT14)-Arg-Arg-Leu-Trp-OH as substrate and measured afte...More data for this Ligand-Target Pair
TargetCytochrome P450 11B2, mitochondrial(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50444552(CHEMBL3099689)
Show SMILES Fc1ccc(COC(=O)[C@@]2(CCc3cncn23)c2ccc(cc2Cl)C#N)cc1
Show InChI InChI=1S/C21H15ClFN3O2/c22-19-9-15(10-24)3-6-18(19)21(8-7-17-11-25-13-26(17)21)20(27)28-12-14-1-4-16(23)5-2-14/h1-6,9,11,13H,7-8,12H2/t21-/m1/s1
Affinity DataIC50: 1.5nMAssay Description:Inhibition of CYP11B2 in human NCI-H295R cells assessed as inhibition of angiotensin-2-induced aldosterone production after 24 hrs by RIAMore data for this Ligand-Target Pair
TargetNeprilysin(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50291557(CHEMBL268761 | {1-[(S)-2-Biphenyl-4-yl-1-(1H-tetra...)
Show SMILES OP(O)(=O)C(Cc1cccc2cccnc12)N[C@@H](Cc1ccc(cc1)-c1ccccc1)c1nnn[nH]1
Show InChI InChI=1S/C26H25N6O3P/c33-36(34,35)24(17-22-9-4-8-21-10-5-15-27-25(21)22)28-23(26-29-31-32-30-26)16-18-11-13-20(14-12-18)19-6-2-1-3-7-19/h1-15,23-24,28H,16-17H2,(H2,33,34,35)(H,29,30,31,32)/t23-,24?/m0/s1
Affinity DataIC50: 1.5nMAssay Description:Inhibition of neutral endopeptidase 24.11(NEP)More data for this Ligand-Target Pair
TargetCytochrome P450 11B2, mitochondrial(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50047262((R)-4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-y...)
Show SMILES N#Cc1ccc(cc1)[C@H]1CCCc2cncn12
Show InChI InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2/t14-/m1/s1
Affinity DataIC50: 1.60nMAssay Description:Inhibition of human recombinant CYP11B2 by cell-based assayMore data for this Ligand-Target Pair
TargetNeprilysin(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50509652(CHEMBL4557208)
Show SMILES Cc1cccc(c1)-c1ccc(C[C@H](CC(O)=O)NC(=O)CCC(O)=O)cc1
Show InChI InChI=1S/C21H23NO5/c1-14-3-2-4-17(11-14)16-7-5-15(6-8-16)12-18(13-21(26)27)22-19(23)9-10-20(24)25/h2-8,11,18H,9-10,12-13H2,1H3,(H,22,23)(H,24,25)(H,26,27)/t18-/m1/s1
Affinity DataIC50: 1.60nMAssay Description:Inhibition of recombinant human NEP expressed in insect cells preincubated for 1 hr using Cys(PT14)-Arg-Arg-Leu-Trp-OH as substrate and measured afte...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCytochrome P450 11B2, mitochondrial(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50047262((R)-4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-y...)
Show SMILES N#Cc1ccc(cc1)[C@H]1CCCc2cncn12
Show InChI InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2/t14-/m1/s1
Affinity DataIC50: 1.80nMAssay Description:Inhibition of human recombinant CYP11B2 using 11-deoxycorticosterone as substrate by cell-based assayMore data for this Ligand-Target Pair
TargetNeprilysin(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50509666(CHEMBL4442804)
Show SMILES C[C@@H](C[C@@H](Cc1ccc(cc1)-c1cccc(Cl)c1)NC(=O)CCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H24ClNO5/c1-14(22(28)29)11-19(24-20(25)9-10-21(26)27)12-15-5-7-16(8-6-15)17-3-2-4-18(23)13-17/h2-8,13-14,19H,9-12H2,1H3,(H,24,25)(H,26,27)(H,28,29)/t14-,19-/m0/s1
Affinity DataIC50: 2nMAssay Description:Inhibition of recombinant human NEP expressed in insect cells preincubated for 1 hr using Cys(PT14)-Arg-Arg-Leu-Trp-OH as substrate and measured afte...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCytochrome P450 11B2, mitochondrial(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50444564(CHEMBL3099682)
Show SMILES C1CCc2cncn2[C@H](C1)c1ccccc1-c1ccccc1
Show InChI InChI=1S/C20H20N2/c1-2-8-16(9-3-1)18-11-5-6-12-19(18)20-13-7-4-10-17-14-21-15-22(17)20/h1-3,5-6,8-9,11-12,14-15,20H,4,7,10,13H2/t20-/m1/s1
Affinity DataIC50: 2nMAssay Description:Inhibition of CYP11B2 in human NCI-H295R cells assessed as inhibition of angiotensin-2-induced aldosterone production after 24 hrs by RIAMore data for this Ligand-Target Pair
TargetCytochrome P450 11B2, mitochondrial(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50444565(CHEMBL3099604)
Show SMILES Fc1ccc(cc1)-c1ccccc1[C@H]1CCCCc2cncn12
Show InChI InChI=1S/C20H19FN2/c21-16-11-9-15(10-12-16)18-6-2-3-7-19(18)20-8-4-1-5-17-13-22-14-23(17)20/h2-3,6-7,9-14,20H,1,4-5,8H2/t20-/m1/s1
Affinity DataIC50: 2nMAssay Description:Inhibition of CYP11B2 in human NCI-H295R cells assessed as inhibition of angiotensin-2-induced aldosterone production after 24 hrs by RIAMore data for this Ligand-Target Pair
TargetCytochrome P450 11B2, mitochondrial(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50500189(CHEMBL3746175)
Show SMILES CN(C)S(=O)(=O)Oc1cncc(c1)-c1c(C#N)c2ccccc2n1C
Show InChI InChI=1S/C17H16N4O3S/c1-20(2)25(22,23)24-13-8-12(10-19-11-13)17-15(9-18)14-6-4-5-7-16(14)21(17)3/h4-8,10-11H,1-3H3
Affinity DataIC50: 2nMAssay Description:Inhibition of human recombinant CYP11B2 using 11-deoxycorticosterone as substrate after 2 hrs by scintillation proximity assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCytochrome P450 11B1, mitochondrial(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50323360(4-(7-benzyl-6-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]...)
Show SMILES O=C1C(c2ccc(cc2)C#N)n2cncc2CN1Cc1ccccc1
Show InChI InChI=1S/C20H16N4O/c21-10-15-6-8-17(9-7-15)19-20(25)23(12-16-4-2-1-3-5-16)13-18-11-22-14-24(18)19/h1-9,11,14,19H,12-13H2
Affinity DataIC50: 2nMAssay Description:Inhibition of human recombinant CYP11B1 by cell-based assayMore data for this Ligand-Target Pair
TargetCytochrome P450 11B2, mitochondrial(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50323358((R)-2-{6-[(S)-1-(4-Chloro-phenyl)-ethyl]-5,5-dioxo...)
Show SMILES C[C@H](N1Cc2cncn2C(C[C@@H](O)c2ccccc2)S1(=O)=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H22ClN3O3S/c1-15(16-7-9-18(22)10-8-16)25-13-19-12-23-14-24(19)21(29(25,27)28)11-20(26)17-5-3-2-4-6-17/h2-10,12,14-15,20-21,26H,11,13H2,1H3/t15-,20+,21?/m0/s1
Affinity DataIC50: 2.40nMAssay Description:Inhibition of human recombinant CYP11B2 by cell-based assayMore data for this Ligand-Target Pair
TargetNeprilysin(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50291556(CHEMBL273489 | {2-Benzo[1,3]dioxol-5-yl-1-[(R)-2-b...)
Show SMILES OP(O)(=O)C(Cc1ccc2OCOc2c1)N[C@H](Cc1ccc(cc1)-c1ccccc1)c1nnn[nH]1
Show InChI InChI=1S/C24H24N5O5P/c30-35(31,32)23(14-17-8-11-21-22(13-17)34-15-33-21)25-20(24-26-28-29-27-24)12-16-6-9-19(10-7-16)18-4-2-1-3-5-18/h1-11,13,20,23,25H,12,14-15H2,(H2,30,31,32)(H,26,27,28,29)/t20-,23?/m1/s1
Affinity DataIC50: 2.5nMAssay Description:Inhibition of neutral endopeptidase 24.11(NEP)More data for this Ligand-Target Pair
TargetCytochrome P450 11B1, mitochondrial(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50444549(CHEMBL3099695)
Show SMILES Fc1cc(ccc1[C@H]1CCc2cncn12)C#N
Show InChI InChI=1S/C13H10FN3/c14-12-5-9(6-15)1-3-11(12)13-4-2-10-7-16-8-17(10)13/h1,3,5,7-8,13H,2,4H2/t13-/m1/s1
Affinity DataIC50: 2.5nMAssay Description:Inhibition of human recombinant CYP11B1 using 11-deoxycortisol as substrate by cell-based assayMore data for this Ligand-Target Pair
TargetCytochrome P450 11B2, mitochondrial(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50323342(6-(4-Fluoro-benzyl)-4-isobutyl-6,7-dihydro-5-thia-...)
Show SMILES CC(C)CC1n2cncc2CN(Cc2ccc(F)cc2)S1(=O)=O
Show InChI InChI=1S/C16H20FN3O2S/c1-12(2)7-16-20-11-18-8-15(20)10-19(23(16,21)22)9-13-3-5-14(17)6-4-13/h3-6,8,11-12,16H,7,9-10H2,1-2H3
Affinity DataIC50: 2.5nMAssay Description:Inhibition of human recombinant CYP11B2 by cell-based assayMore data for this Ligand-Target Pair
TargetCytochrome P450 11B1, mitochondrial(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50444549(CHEMBL3099695)
Show SMILES Fc1cc(ccc1[C@H]1CCc2cncn12)C#N
Show InChI InChI=1S/C13H10FN3/c14-12-5-9(6-15)1-3-11(12)13-4-2-10-7-16-8-17(10)13/h1,3,5,7-8,13H,2,4H2/t13-/m1/s1
Affinity DataIC50: 2.5nMAssay Description:Inhibition human recombinant CYP11B1 using 11-deoxycorticosterone as substrate after 2 hrs by scintillation proximity assayMore data for this Ligand-Target Pair
TargetCytochrome P450 11B2, mitochondrial(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50500187(CHEMBL3747269)
Show SMILES Cn1c(c(C#N)c2ccc(Cl)cc12)-c1cccnc1
Show InChI InChI=1S/C15H10ClN3/c1-19-14-7-11(16)4-5-12(14)13(8-17)15(19)10-3-2-6-18-9-10/h2-7,9H,1H3
Affinity DataIC50: 2.5nMAssay Description:Inhibition of human recombinant CYP11B2 using 11-deoxycorticosterone as substrate after 2 hrs by scintillation proximity assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetEndothelin-converting enzyme 1(Homo sapiens (Human))
Novartis Institute for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50084905(CHEMBL147964 | {1-[2-Dibenzofuran-3-yl-1-(1H-tetra...)
Show SMILES OP(O)(=O)C(CCc1cccc2ccccc12)N[C@@H](Cc1ccc2c(c1)oc1ccccc21)c1nnn[nH]1
Show InChI InChI=1S/C28H26N5O4P/c34-38(35,36)27(15-13-20-8-5-7-19-6-1-2-9-21(19)20)29-24(28-30-32-33-31-28)16-18-12-14-23-22-10-3-4-11-25(22)37-26(23)17-18/h1-12,14,17,24,27,29H,13,15-16H2,(H2,34,35,36)(H,30,31,32,33)/t24-,27?/m0/s1
Affinity DataIC50: 2.60nMAssay Description:In Vitro inhibition of recombinant human endothelin converting enzyme-1More data for this Ligand-Target Pair
TargetNeprilysin(Rattus norvegicus (Rat))
Novartis Institute for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50084897(3-Dibenzofuran-3-yl-2-[3-dibenzofuran-3-yl-2-(phos...)
Show SMILES OC(=O)[C@H](Cc1ccc2c(c1)oc1ccccc21)NC(=O)[C@H](Cc1ccc2c(c1)oc1ccccc21)NCP(O)(O)=O
Show InChI InChI=1S/C31H27N2O8P/c34-30(33-25(31(35)36)14-19-10-12-23-21-6-2-4-8-27(21)41-29(23)16-19)24(32-17-42(37,38)39)13-18-9-11-22-20-5-1-3-7-26(20)40-28(22)15-18/h1-12,15-16,24-25,32H,13-14,17H2,(H,33,34)(H,35,36)(H2,37,38,39)/t24-,25-/m0/s1
Affinity DataIC50: 2.70nMAssay Description:In vitro inhibition of rat neutral endopeptidaseMore data for this Ligand-Target Pair
TargetCytochrome P450 11B2, mitochondrial(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50444561(CHEMBL3099687)
Show SMILES COC(=O)[C@@]1(CCc2cncn12)c1ccc(cc1OC)C#N
Show InChI InChI=1S/C16H15N3O3/c1-21-14-7-11(8-17)3-4-13(14)16(15(20)22-2)6-5-12-9-18-10-19(12)16/h3-4,7,9-10H,5-6H2,1-2H3/t16-/m1/s1
Affinity DataIC50: 3nMAssay Description:Inhibition of CYP11B2 in human NCI-H295R cells assessed as inhibition of angiotensin-2-induced aldosterone production after 24 hrs by RIAMore data for this Ligand-Target Pair
TargetCytochrome P450 11B2, mitochondrial(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50500185(CHEMBL3746125)
Show SMILES Cc1c([nH]c2ccccc12)-c1cccnc1
Show InChI InChI=1S/C14H12N2/c1-10-12-6-2-3-7-13(12)16-14(10)11-5-4-8-15-9-11/h2-9,16H,1H3
Affinity DataIC50: 3nMAssay Description:Inhibition of human recombinant CYP11B2 using 11-deoxycorticosterone as substrate after 2 hrs by scintillation proximity assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCytochrome P450 11B2, mitochondrial(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50444551(CHEMBL3099683)
Show SMILES Fc1cc(ccc1[C@H]1CCCCc2cncn12)C#N
Show InChI InChI=1S/C15H14FN3/c16-14-7-11(8-17)5-6-13(14)15-4-2-1-3-12-9-18-10-19(12)15/h5-7,9-10,15H,1-4H2/t15-/m1/s1
Affinity DataIC50: 3.20nMAssay Description:Inhibition of human recombinant CYP11B2 using 11-deoxycorticosterone as substrate by cell-based assayMore data for this Ligand-Target Pair
TargetCytochrome P450 11B2, mitochondrial(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50500188(CHEMBL3747562)
Show SMILES CCS(=O)(=O)NCc1cncc(c1)-c1c(C#N)c2ccc(Cl)cc2n1C
Show InChI InChI=1S/C18H17ClN4O2S/c1-3-26(24,25)22-10-12-6-13(11-21-9-12)18-16(8-20)15-5-4-14(19)7-17(15)23(18)2/h4-7,9,11,22H,3,10H2,1-2H3
Affinity DataIC50: 3.70nMAssay Description:Inhibition of human recombinant CYP11B2 using 11-deoxycorticosterone as substrate after 2 hrs by scintillation proximity assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCytochrome P450 11B2, mitochondrial(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50444552(CHEMBL3099689)
Show SMILES Fc1ccc(COC(=O)[C@@]2(CCc3cncn23)c2ccc(cc2Cl)C#N)cc1
Show InChI InChI=1S/C21H15ClFN3O2/c22-19-9-15(10-24)3-6-18(19)21(8-7-17-11-25-13-26(17)21)20(27)28-12-14-1-4-16(23)5-2-14/h1-6,9,11,13H,7-8,12H2/t21-/m1/s1
Affinity DataIC50: 3.80nMAssay Description:Inhibition of human recombinant CYP11B2 using 11-deoxycorticosterone as substrate by cell-based assayMore data for this Ligand-Target Pair
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