Compile Data Set for Download or QSAR
Found 265 with Last Name = 'savage' and Initial = 'p'
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
TargetNeprilysin(Homo sapiens (Human))
TBA

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))
TBA

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
TargetNeprilysin(Homo sapiens (Human))
TBA

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))
TBA

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
TargetNeprilysin(Homo sapiens (Human))
TBA

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
TargetNeprilysin(Homo sapiens (Human))
TBA

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
TargetNeprilysin(Homo sapiens (Human))
TBA

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
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
TargetEndothelin-1 receptor(Homo sapiens (Human))
Novartis Institute for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50101268(CHEMBL50232 | [(1R,3R)-1-Benzo[1,3]dioxol-5-yl-3-(...)
Show SMILES CCOc1ccc2[C@H](N(CC(O)=O)[C@H](c2c1)c1ccc(OC)cc1OCC(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C28H27NO9/c1-3-35-18-6-7-19-21(11-18)28(20-8-5-17(34-2)12-23(20)36-14-26(32)33)29(13-25(30)31)27(19)16-4-9-22-24(10-16)38-15-37-22/h4-12,27-28H,3,13-15H2,1-2H3,(H,30,31)(H,32,33)/t27-,28+/m1/s1
Affinity DataIC50: 4.10nMAssay Description:In vitro inhibition of [125I]-ET-1 binding to CHO cells expressing recombinant human Endothelin A receptorMore data for this Ligand-Target Pair
TargetVitamin K epoxide reductase complex subunit 1(Homo sapiens (Human))
University of Queensland

Curated by ChEMBL
LigandPNGBDBM50535485(CHEMBL4594145)
Show SMILES CC1(O)CC(c2c(O1)c1ccccc1oc2=O)/C1=C/C=C\C=C/C=C\1
Show InChI InChI=1S/C21H18O4/c1-21(23)13-16(14-9-5-3-2-4-6-10-14)18-19(25-21)15-11-7-8-12-17(15)24-20(18)22/h2-12,16,23H,13H2,1H3/b3-2-,4-2-,5-3-,6-4-,9-5-,10-6-,14-9+,14-10+
Affinity DataIC50: 4.5nMAssay Description:Inhibition of VKOR (unknown origin) in HEK293 expressing FIXgla-PC incubated for 48 hrs by ELISAMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetNeprilysin(Rattus norvegicus (Rat))
Novartis Institute for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM21641(2-(2-benzyl-3-sulfanylpropanamido)acetic acid | CH...)
Show SMILES OC(=O)CNC(=O)C(CS)Cc1ccccc1
Show InChI InChI=1S/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15)
Affinity DataIC50: 4.80nMAssay Description:In vitro inhibition of rat neutral endopeptidaseMore data for this Ligand-Target Pair
TargetNeprilysin(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM21641(2-(2-benzyl-3-sulfanylpropanamido)acetic acid | CH...)
Show SMILES OC(=O)CNC(=O)C(CS)Cc1ccccc1
Show InChI InChI=1S/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15)
Affinity DataIC50: 4.80nMAssay Description:Inhibition of neutral endopeptidase 24.11(NEP)More data for this Ligand-Target Pair
TargetNeprilysin(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50291561(CHEMBL10251 | {1-[(S)-2-Biphenyl-4-yl-1-(1H-tetraz...)
Show SMILES OP(O)(=O)C(Cc1cccc2ccccc12)N[C@@H](Cc1ccc(cc1)-c1ccccc1)c1nnn[nH]1
Show InChI InChI=1S/C27H26N5O3P/c33-36(34,35)26(18-23-11-6-10-22-9-4-5-12-24(22)23)28-25(27-29-31-32-30-27)17-19-13-15-21(16-14-19)20-7-2-1-3-8-20/h1-16,25-26,28H,17-18H2,(H2,33,34,35)(H,29,30,31,32)/t25-,26?/m0/s1
Affinity DataIC50: 4.80nMAssay Description:Inhibition of neutral endopeptidase 24.11(NEP)More data for this Ligand-Target Pair
TargetNeprilysin(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50064109(CGS-31447 | CHEMBL285619 | {1-[(S)-2-Biphenyl-4-yl...)
Show SMILES OP(O)(=O)C(CCc1cccc2ccccc12)N[C@@H](Cc1ccc(cc1)-c1ccccc1)c1nnn[nH]1
Show InChI InChI=1S/C28H28N5O3P/c34-37(35,36)27(18-17-24-11-6-10-23-9-4-5-12-25(23)24)29-26(28-30-32-33-31-28)19-20-13-15-22(16-14-20)21-7-2-1-3-8-21/h1-16,26-27,29H,17-19H2,(H2,34,35,36)(H,30,31,32,33)/t26-,27?/m0/s1
Affinity DataIC50: 5nMAssay 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
LigandPNGBDBM50064109(CGS-31447 | CHEMBL285619 | {1-[(S)-2-Biphenyl-4-yl...)
Show SMILES OP(O)(=O)C(CCc1cccc2ccccc12)N[C@@H](Cc1ccc(cc1)-c1ccccc1)c1nnn[nH]1
Show InChI InChI=1S/C28H28N5O3P/c34-37(35,36)27(18-17-24-11-6-10-23-9-4-5-12-25(23)24)29-26(28-30-32-33-31-28)19-20-13-15-22(16-14-20)21-7-2-1-3-8-21/h1-16,26-27,29H,17-19H2,(H2,34,35,36)(H,30,31,32,33)/t26-,27?/m0/s1
Affinity DataIC50: 5nMAssay Description:In vitro inhibition of rat neutral endopeptidaseMore data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Novartis Institute for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50101258(CHEMBL295440 | [(1R,3S)-1-Benzo[1,3]dioxol-5-yl-3-...)
Show SMILES CCOc1ccc2[C@H](N(CC(O)=O)[C@@H](c2c1)c1ccc(OC)cc1OCC(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C28H27NO9/c1-3-35-18-6-7-19-21(11-18)28(20-8-5-17(34-2)12-23(20)36-14-26(32)33)29(13-25(30)31)27(19)16-4-9-22-24(10-16)38-15-37-22/h4-12,27-28H,3,13-15H2,1-2H3,(H,30,31)(H,32,33)/t27-,28-/m1/s1
Affinity DataIC50: 5.40nMAssay Description:In vitro inhibition of [125I]-ET-1 binding to CHO cells expressing recombinant human Endothelin A receptorMore data for this Ligand-Target Pair
TargetEndothelin-converting enzyme 1(Homo sapiens (Human))
Novartis Institute for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50084903(CHEMBL148056 | {[2-Dibenzofuran-3-yl-1-(1H-tetrazo...)
Show SMILES OP(O)(=O)CNC(Cc1ccc2c(c1)oc1ccccc21)c1nnn[nH]1
Show InChI InChI=1S/C16H16N5O4P/c22-26(23,24)9-17-13(16-18-20-21-19-16)7-10-5-6-12-11-3-1-2-4-14(11)25-15(12)8-10/h1-6,8,13,17H,7,9H2,(H2,22,23,24)(H,18,19,20,21)
Affinity DataIC50: 6nMAssay Description:In Vitro inhibition of recombinant human endothelin converting enzyme-1More data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Novartis Institute for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50101271(CHEMBL47868 | [(1R,3S)-1-Benzo[1,3]dioxol-5-yl-3-(...)
Show SMILES CCOc1ccc2[C@H](N(CC(O)=O)[C@@H](c2c1)c1ccc(OC)c(OC)c1OCC(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H29NO10/c1-4-37-17-6-7-18-20(12-17)27(19-8-10-22(35-2)29(36-3)28(19)38-14-25(33)34)30(13-24(31)32)26(18)16-5-9-21-23(11-16)40-15-39-21/h5-12,26-27H,4,13-15H2,1-3H3,(H,31,32)(H,33,34)/t26-,27-/m1/s1
Affinity DataIC50: 6.10nMAssay Description:In vitro inhibition of [125I]-ET-1 binding to CHO cells expressing recombinant human Endothelin A receptorMore data for this Ligand-Target Pair
TargetEndothelin-converting enzyme 1(Homo sapiens (Human))
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: 6.40nMAssay Description:In Vitro inhibition of recombinant human endothelin converting enzyme-1More data for this Ligand-Target Pair
TargetNeprilysin(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50159369(CGS-31,4447 | CHEMBL415967 | {1-[(S)-2-Biphenyl-4-...)
Show SMILES OP(O)(=O)C(Cc1ccc2ccccc2c1)N[C@@H](Cc1ccc(cc1)-c1ccccc1)c1nnn[nH]1
Show InChI InChI=1S/C27H26N5O3P/c33-36(34,35)26(18-20-12-15-22-8-4-5-9-24(22)16-20)28-25(27-29-31-32-30-27)17-19-10-13-23(14-11-19)21-6-2-1-3-7-21/h1-16,25-26,28H,17-18H2,(H2,33,34,35)(H,29,30,31,32)/t25-,26?/m0/s1
Affinity DataIC50: 6.90nMAssay Description:Inhibition of neutral endopeptidase 24.11(NEP)More data for this Ligand-Target Pair
TargetEndothelin-converting enzyme 1(Homo sapiens (Human))
Novartis Institute for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50064110(2-{2-[(S)-5-(2,4-Difluoro-phenyl)-2-(phosphonometh...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC#Cc1ccc(F)cc1F)NCP(O)(O)=O)C(=O)N[C@@H](C)C(O)=O
Show InChI InChI=1S/C21H28F2N3O7P/c1-12(2)9-18(20(28)25-13(3)21(29)30)26-19(27)17(24-11-34(31,32)33)6-4-5-14-7-8-15(22)10-16(14)23/h7-8,10,12-13,17-18,24H,6,9,11H2,1-3H3,(H,25,28)(H,26,27)(H,29,30)(H2,31,32,33)/t13-,17-,18-/m0/s1
Affinity DataIC50: 8nMAssay Description:Inhibitory activity was assessed on CHO cells expressing recombinant human Endothelin-converting enzyme 1 (ECE-1).More data for this Ligand-Target Pair
TargetEndothelin-converting enzyme 1(Homo sapiens (Human))
Novartis Institute for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50064110(2-{2-[(S)-5-(2,4-Difluoro-phenyl)-2-(phosphonometh...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC#Cc1ccc(F)cc1F)NCP(O)(O)=O)C(=O)N[C@@H](C)C(O)=O
Show InChI InChI=1S/C21H28F2N3O7P/c1-12(2)9-18(20(28)25-13(3)21(29)30)26-19(27)17(24-11-34(31,32)33)6-4-5-14-7-8-15(22)10-16(14)23/h7-8,10,12-13,17-18,24H,6,9,11H2,1-3H3,(H,25,28)(H,26,27)(H,29,30)(H2,31,32,33)/t13-,17-,18-/m0/s1
Affinity DataIC50: 8nMAssay Description:In Vitro inhibition of recombinant human endothelin converting enzyme-1More data for this Ligand-Target Pair
TargetNeprilysin(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50291562(CHEMBL9963 | {1-[(R)-2-Biphenyl-4-yl-1-(1H-tetrazo...)
Show SMILES OP(O)(=O)C(Cc1cccc2ccccc12)N[C@H](Cc1ccc(cc1)-c1ccccc1)c1nnn[nH]1
Show InChI InChI=1S/C27H26N5O3P/c33-36(34,35)26(18-23-11-6-10-22-9-4-5-12-24(22)23)28-25(27-29-31-32-30-27)17-19-13-15-21(16-14-19)20-7-2-1-3-8-20/h1-16,25-26,28H,17-18H2,(H2,33,34,35)(H,29,30,31,32)/t25-,26?/m1/s1
Affinity DataIC50: 8.80nMAssay Description:Inhibition of neutral endopeptidase 24.11(NEP)More data for this Ligand-Target Pair
TargetVitamin K epoxide reductase complex subunit 1(Homo sapiens (Human))
University of Queensland

Curated by ChEMBL
LigandPNGBDBM50343352(2-hydroxy-3-(3-oxo-1-phenylbutyl)-4H-chromen-4-one...)
Show SMILES CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
Show InChI InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3
Affinity DataIC50: 8.80nMAssay Description:Inhibition of VKOR (unknown origin) in HEK293 expressing FIXgla-PC incubated for 48 hrs by ELISAMore data for this Ligand-Target Pair
TargetEndothelin-converting enzyme 1(Homo sapiens (Human))
Novartis Institute for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50119751(2-{[1-(2-Mercapto-4-methyl-pentanoylamino)-cyclope...)
Show SMILES CC(C)C[C@H](S)C(=O)NC1(CCCC1)C(=O)N[C@@H](Cc1ccc(nc1)-c1cccs1)C(O)=O
Show InChI InChI=1S/C24H31N3O4S2/c1-15(2)12-19(32)21(28)27-24(9-3-4-10-24)23(31)26-18(22(29)30)13-16-7-8-17(25-14-16)20-6-5-11-33-20/h5-8,11,14-15,18-19,32H,3-4,9-10,12-13H2,1-2H3,(H,26,31)(H,27,28)(H,29,30)/t18-,19-/m0/s1
Affinity DataIC50: 9.5nMAssay Description:In vitro inhibition of Endothelin-converting enzyme 1.More data for this Ligand-Target Pair
TargetEndothelin-converting enzyme 1(Homo sapiens (Human))
Novartis Institute for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50119742(2-{[1-(2-Mercapto-4-methyl-pentanoylamino)-cyclope...)
Show SMILES CC(C)C[C@H](S)C(=O)NC1(CCCC1)C(=O)NC(Cc1ccc(nc1)-c1ccsc1)C(O)=O
Show InChI InChI=1S/C24H31N3O4S2/c1-15(2)11-20(32)21(28)27-24(8-3-4-9-24)23(31)26-19(22(29)30)12-16-5-6-18(25-13-16)17-7-10-33-14-17/h5-7,10,13-15,19-20,32H,3-4,8-9,11-12H2,1-2H3,(H,26,31)(H,27,28)(H,29,30)/t19?,20-/m0/s1
Affinity DataIC50: 9.80nMAssay Description:In vitro inhibition of Endothelin-converting enzyme 1.More data for this Ligand-Target Pair
TargetEndothelin-converting enzyme 1(Homo sapiens (Human))
Novartis Institute for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50091882((S)-3-Biphenyl-4-yl-2-{[1-((S)-2-mercapto-1-oxo-pe...)
Show SMILES CCC[C@H](S)C(=O)NC1(CCCC1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(O)=O
Show InChI InChI=1S/C26H32N2O4S/c1-2-8-22(33)23(29)28-26(15-6-7-16-26)25(32)27-21(24(30)31)17-18-11-13-20(14-12-18)19-9-4-3-5-10-19/h3-5,9-14,21-22,33H,2,6-8,15-17H2,1H3,(H,27,32)(H,28,29)(H,30,31)/t21-,22-/m0/s1
Affinity DataIC50: 11nMAssay Description:In vitro inhibition of Endothelin-converting enzyme 1.More data for this Ligand-Target Pair
TargetEndothelin-converting enzyme 1(Homo sapiens (Human))
Novartis Institute for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50091882((S)-3-Biphenyl-4-yl-2-{[1-((S)-2-mercapto-1-oxo-pe...)
Show SMILES CCC[C@H](S)C(=O)NC1(CCCC1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(O)=O
Show InChI InChI=1S/C26H32N2O4S/c1-2-8-22(33)23(29)28-26(15-6-7-16-26)25(32)27-21(24(30)31)17-18-11-13-20(14-12-18)19-9-4-3-5-10-19/h3-5,9-14,21-22,33H,2,6-8,15-17H2,1H3,(H,27,32)(H,28,29)(H,30,31)/t21-,22-/m0/s1
Affinity DataIC50: 11nMAssay Description:In vitro inhibitory activity was tested against Endothelin converting enzyme 1More data for this Ligand-Target Pair
TargetEndothelin-converting enzyme 1(Homo sapiens (Human))
Novartis Institute for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50091882((S)-3-Biphenyl-4-yl-2-{[1-((S)-2-mercapto-1-oxo-pe...)
Show SMILES CCC[C@H](S)C(=O)NC1(CCCC1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(O)=O
Show InChI InChI=1S/C26H32N2O4S/c1-2-8-22(33)23(29)28-26(15-6-7-16-26)25(32)27-21(24(30)31)17-18-11-13-20(14-12-18)19-9-4-3-5-10-19/h3-5,9-14,21-22,33H,2,6-8,15-17H2,1H3,(H,27,32)(H,28,29)(H,30,31)/t21-,22-/m0/s1
Affinity DataIC50: 11nMAssay Description:In vitro inhibition of human Endothelin converting Enzyme-1 activityMore data for this Ligand-Target Pair
TargetEndothelin-converting enzyme 1(Homo sapiens (Human))
Novartis Institute for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50091878((S)-3-Biphenyl-4-yl-2-{[1-((S)-2-mercapto-3-methox...)
Show SMILES COC[C@H](S)C(=O)NC1(CCCC1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(O)=O
Show InChI InChI=1S/C25H30N2O5S/c1-32-16-21(33)22(28)27-25(13-5-6-14-25)24(31)26-20(23(29)30)15-17-9-11-19(12-10-17)18-7-3-2-4-8-18/h2-4,7-12,20-21,33H,5-6,13-16H2,1H3,(H,26,31)(H,27,28)(H,29,30)/t20-,21-/m0/s1
Affinity DataIC50: 11nMAssay Description:In vitro inhibition of human Endothelin converting Enzyme-1 activityMore data for this Ligand-Target Pair
TargetNeprilysin(Rattus norvegicus (Rat))
Novartis Institute for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50084895(2-[(S)-3-Dibenzofuran-3-yl-2-(phosphonomethyl-amin...)
Show SMILES OC(=O)C(Cc1ccccc1)NC(=O)[C@H](Cc1ccc2c(c1)oc1ccccc21)NCP(O)(O)=O
Show InChI InChI=1S/C25H25N2O7P/c28-24(27-21(25(29)30)12-16-6-2-1-3-7-16)20(26-15-35(31,32)33)13-17-10-11-19-18-8-4-5-9-22(18)34-23(19)14-17/h1-11,14,20-21,26H,12-13,15H2,(H,27,28)(H,29,30)(H2,31,32,33)/t20-,21?/m0/s1
Affinity DataIC50: 12nMAssay Description:In vitro inhibition of rat neutral endopeptidaseMore data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Novartis Institute for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50101259(CHEMBL298212 | [(1R,3S)-1-Benzo[1,3]dioxol-5-yl-3-...)
Show SMILES CCOc1ccc2[C@H](N([C@@H](c2c1)c1ccc(OC)cc1OCC(O)=O)C(=O)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C28H25NO10/c1-3-36-17-6-7-18-20(11-17)26(19-8-5-16(35-2)12-22(19)37-13-24(30)31)29(27(32)28(33)34)25(18)15-4-9-21-23(10-15)39-14-38-21/h4-12,25-26H,3,13-14H2,1-2H3,(H,30,31)(H,33,34)/t25-,26-/m1/s1
Affinity DataIC50: 12nMAssay Description:In vitro inhibition of [125I]-ET-1 binding to CHO cells expressing recombinant human Endothelin A receptorMore data for this Ligand-Target Pair
TargetEndothelin-converting enzyme 1(Homo sapiens (Human))
Novartis Institute for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50084898(2-[3-Dibenzofuran-3-yl-2-(phosphonomethyl-amino)-p...)
Show SMILES CC(C)CC(NC(=O)[C@H](Cc1ccc2c(c1)oc1ccccc21)NCP(O)(O)=O)C(O)=O
Show InChI InChI=1S/C22H27N2O7P/c1-13(2)9-18(22(26)27)24-21(25)17(23-12-32(28,29)30)10-14-7-8-16-15-5-3-4-6-19(15)31-20(16)11-14/h3-8,11,13,17-18,23H,9-10,12H2,1-2H3,(H,24,25)(H,26,27)(H2,28,29,30)/t17-,18?/m0/s1
Affinity DataIC50: 13nMAssay Description:In Vitro inhibition of recombinant human endothelin converting enzyme-1More data for this Ligand-Target Pair
TargetEndothelin-converting enzyme 1(Homo sapiens (Human))
Novartis Institute for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50064114((S)-3-Biphenyl-4-yl-2-[(S)-5-(2-fluoro-phenyl)-2-(...)
Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-c1ccccc1)NC(=O)[C@H](CC#Cc1ccccc1F)NCP(O)(O)=O
Show InChI InChI=1S/C27H26FN2O6P/c28-23-11-5-4-9-22(23)10-6-12-24(29-18-37(34,35)36)26(31)30-25(27(32)33)17-19-13-15-21(16-14-19)20-7-2-1-3-8-20/h1-5,7-9,11,13-16,24-25,29H,12,17-18H2,(H,30,31)(H,32,33)(H2,34,35,36)/t24-,25-/m0/s1
Affinity DataIC50: 13nMAssay Description:Inhibitory activity was assessed on CHO cells expressing recombinant human Endothelin-converting enzyme 1 (ECE-1).More data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Novartis Institute for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50101262(3-[2-((1R,3R)-3-Benzo[1,3]dioxol-5-yl-2-carboxymet...)
Show SMILES CCOc1ccc2[C@H](N(CC(O)=O)[C@H](c2c1)c1ccc(OC)cc1OCC(C)(C)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C31H33NO9/c1-5-38-20-8-9-21-23(13-20)29(22-10-7-19(37-4)14-25(22)39-16-31(2,3)30(35)36)32(15-27(33)34)28(21)18-6-11-24-26(12-18)41-17-40-24/h6-14,28-29H,5,15-17H2,1-4H3,(H,33,34)(H,35,36)/t28-,29+/m1/s1
Affinity DataIC50: 14nMAssay Description:In vitro inhibition of [125I]-ET-1 binding to CHO cells expressing recombinant human Endothelin A receptorMore data for this Ligand-Target Pair
TargetNeprilysin(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50064096(CHEMBL40028 | {[(S)-4-(2-Fluoro-phenyl)-1-(2H-tetr...)
Show SMILES OP(O)(=O)CN[C@@H](CC#Cc1ccccc1F)c1nnn[nH]1
Show InChI InChI=1S/C12H13FN5O3P/c13-10-6-2-1-4-9(10)5-3-7-11(12-15-17-18-16-12)14-8-22(19,20)21/h1-2,4,6,11,14H,7-8H2,(H2,19,20,21)(H,15,16,17,18)/t11-/m0/s1
Affinity DataIC50: 14nMAssay 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
LigandPNGBDBM50064096(CHEMBL40028 | {[(S)-4-(2-Fluoro-phenyl)-1-(2H-tetr...)
Show SMILES OP(O)(=O)CN[C@@H](CC#Cc1ccccc1F)c1nnn[nH]1
Show InChI InChI=1S/C12H13FN5O3P/c13-10-6-2-1-4-9(10)5-3-7-11(12-15-17-18-16-12)14-8-22(19,20)21/h1-2,4,6,11,14H,7-8H2,(H2,19,20,21)(H,15,16,17,18)/t11-/m0/s1
Affinity DataIC50: 14nMAssay Description:In vitro inhibition of rat neutral endopeptidaseMore data for this Ligand-Target Pair
TargetEndothelin-converting enzyme 1(Homo sapiens (Human))
Novartis Institute for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50084891(3-Dibenzofuran-3-yl-2-(1-phosphono-3-quinolin-8-yl...)
Show SMILES OC(=O)[C@H](Cc1ccc2c(c1)oc1ccccc21)NC(CCc1cccc2cccnc12)P(O)(O)=O
Show InChI InChI=1S/C27H25N2O6P/c30-27(31)22(15-17-10-12-21-20-8-1-2-9-23(20)35-24(21)16-17)29-25(36(32,33)34)13-11-19-6-3-5-18-7-4-14-28-26(18)19/h1-10,12,14,16,22,25,29H,11,13,15H2,(H,30,31)(H2,32,33,34)/t22-,25?/m0/s1
Affinity DataIC50: 14nMAssay Description:In Vitro inhibition of recombinant human endothelin converting enzyme-1More data for this Ligand-Target Pair
TargetEndothelin-converting enzyme 1(Homo sapiens (Human))
Novartis Institute for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50064125((S)-3-Cyclohexyl-2-[(S)-5-(2,4-difluoro-phenyl)-2-...)
Show SMILES OC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC#Cc1ccc(F)cc1F)NCP(O)(O)=O
Show InChI InChI=1S/C21H27F2N2O6P/c22-16-10-9-15(17(23)12-16)7-4-8-18(24-13-32(29,30)31)20(26)25-19(21(27)28)11-14-5-2-1-3-6-14/h9-10,12,14,18-19,24H,1-3,5-6,8,11,13H2,(H,25,26)(H,27,28)(H2,29,30,31)/t18-,19-/m0/s1
Affinity DataIC50: 14nMAssay Description:Inhibitory activity was assessed on CHO cells expressing recombinant human Endothelin-converting enzyme 1 (ECE-1).More data for this Ligand-Target Pair
TargetEndothelin-converting enzyme 1(Homo sapiens (Human))
Novartis Institute for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50291561(CHEMBL10251 | {1-[(S)-2-Biphenyl-4-yl-1-(1H-tetraz...)
Show SMILES OP(O)(=O)C(Cc1cccc2ccccc12)N[C@@H](Cc1ccc(cc1)-c1ccccc1)c1nnn[nH]1
Show InChI InChI=1S/C27H26N5O3P/c33-36(34,35)26(18-23-11-6-10-22-9-4-5-12-24(22)23)28-25(27-29-31-32-30-27)17-19-13-15-21(16-14-19)20-7-2-1-3-8-20/h1-16,25-26,28H,17-18H2,(H2,33,34,35)(H,29,30,31,32)/t25-,26?/m0/s1
Affinity DataIC50: 17nMAssay Description:In vitro inhibition against recombinant human Endothelin converting enzyme 1 activityMore data for this Ligand-Target Pair
TargetEndothelin-converting enzyme 1(Homo sapiens (Human))
Novartis Institute for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50064109(CGS-31447 | CHEMBL285619 | {1-[(S)-2-Biphenyl-4-yl...)
Show SMILES OP(O)(=O)C(CCc1cccc2ccccc12)N[C@@H](Cc1ccc(cc1)-c1ccccc1)c1nnn[nH]1
Show InChI InChI=1S/C28H28N5O3P/c34-37(35,36)27(18-17-24-11-6-10-23-9-4-5-12-25(23)24)29-26(28-30-32-33-31-28)19-20-13-15-22(16-14-20)21-7-2-1-3-8-21/h1-16,26-27,29H,17-19H2,(H2,34,35,36)(H,30,31,32,33)/t26-,27?/m0/s1
Affinity DataIC50: 17nMAssay Description:In Vitro inhibition of recombinant human endothelin converting enzyme-1More data for this Ligand-Target Pair
TargetEndothelin-converting enzyme 1(Homo sapiens (Human))
Novartis Institute for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50064109(CGS-31447 | CHEMBL285619 | {1-[(S)-2-Biphenyl-4-yl...)
Show SMILES OP(O)(=O)C(CCc1cccc2ccccc12)N[C@@H](Cc1ccc(cc1)-c1ccccc1)c1nnn[nH]1
Show InChI InChI=1S/C28H28N5O3P/c34-37(35,36)27(18-17-24-11-6-10-23-9-4-5-12-25(23)24)29-26(28-30-32-33-31-28)19-20-13-15-22(16-14-20)21-7-2-1-3-8-21/h1-16,26-27,29H,17-19H2,(H2,34,35,36)(H,30,31,32,33)/t26-,27?/m0/s1
Affinity DataIC50: 17nMAssay Description:Inhibitory activity was assessed on CHO cells expressing recombinant human Endothelin-converting enzyme 1 (ECE-1).More data for this Ligand-Target Pair
TargetNeprilysin(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50291564(CHEMBL418704 | {1-[(R)-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?/m1/s1
Affinity DataIC50: 17nMAssay Description:Inhibition of neutral endopeptidase 24.11(NEP)More data for this Ligand-Target Pair
TargetEndothelin-converting enzyme 1(Homo sapiens (Human))
Novartis Institute for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50091888((S)-3-Biphenyl-4-yl-2-{[1-((S)-2-mercapto-4-methyl...)
Show SMILES CC(C)C[C@H](S)C(=O)NC1(CCCC1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(O)=O
Show InChI InChI=1S/C27H34N2O4S/c1-18(2)16-23(34)24(30)29-27(14-6-7-15-27)26(33)28-22(25(31)32)17-19-10-12-21(13-11-19)20-8-4-3-5-9-20/h3-5,8-13,18,22-23,34H,6-7,14-17H2,1-2H3,(H,28,33)(H,29,30)(H,31,32)/t22-,23-/m0/s1
Affinity DataIC50: 19nMAssay Description:In vitro inhibition of human Endothelin converting Enzyme-1 activityMore data for this Ligand-Target Pair
TargetEndothelin-converting enzyme 1(Homo sapiens (Human))
Novartis Institute for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50084894(3-Dibenzofuran-3-yl-2-[3-(2,3-dimethoxy-phenyl)-1-...)
Show SMILES COc1cccc(CCC(N[C@@H](Cc2ccc3c(c2)oc2ccccc32)C(O)=O)P(O)(O)=O)c1OC
Show InChI InChI=1S/C26H28NO8P/c1-33-22-9-5-6-17(25(22)34-2)11-13-24(36(30,31)32)27-20(26(28)29)14-16-10-12-19-18-7-3-4-8-21(18)35-23(19)15-16/h3-10,12,15,20,24,27H,11,13-14H2,1-2H3,(H,28,29)(H2,30,31,32)/t20-,24?/m0/s1
Affinity DataIC50: 19nMAssay Description:In Vitro inhibition of recombinant human endothelin converting enzyme-1More data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Novartis Institute for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50101275(4-[2-((1S,3R)-3-Benzo[1,3]dioxol-5-yl-2-carboxymet...)
Show SMILES CCOc1ccc2[C@H](N(CC(O)=O)[C@@H](c2c1)c1ccc(OC)cc1OCCCC(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C30H31NO9/c1-3-37-20-8-9-21-23(14-20)30(22-10-7-19(36-2)15-25(22)38-12-4-5-27(32)33)31(16-28(34)35)29(21)18-6-11-24-26(13-18)40-17-39-24/h6-11,13-15,29-30H,3-5,12,16-17H2,1-2H3,(H,32,33)(H,34,35)/t29-,30-/m1/s1
Affinity DataIC50: 22nMAssay Description:In vitro inhibition of [125I]-ET-1 binding to CHO cells expressing recombinant human Endothelin A receptorMore data for this Ligand-Target Pair
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