Compile Data Set for Download or QSAR
Found 8 Enz. Inhib. hit(s) with all data for entry = 50042403
TargetSubstance-P receptor(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50425522(CHEMBL2313630)
Show SMILES CCOC(=O)N(C1CCN(CCn2c3ccccc3n(C(C)=C)c2=O)CC1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C26H30Cl2N4O3/c1-4-35-26(34)32(20-9-10-21(27)22(28)17-20)19-11-13-29(14-12-19)15-16-30-23-7-5-6-8-24(23)31(18(2)3)25(30)33/h5-10,17,19H,2,4,11-16H2,1,3H3
Affinity DataKi:  1nMAssay Description:Antagonist activity at NK1 receptor (unknown origin)More data for this Ligand-Target Pair
TargetSubstance-P receptor(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50425524(CHEMBL2313628)
Show SMILES CCC(=O)N(C1CCN(CCn2c3ccccc3n(C(C)=C)c2=O)CC1)c1cccc(Cl)c1
Show InChI InChI=1S/C26H31ClN4O2/c1-4-25(32)31(22-9-7-8-20(27)18-22)21-12-14-28(15-13-21)16-17-29-23-10-5-6-11-24(23)30(19(2)3)26(29)33/h5-11,18,21H,2,4,12-17H2,1,3H3
Affinity DataKi:  2.80nMAssay Description:Antagonist activity at NK1 receptor (unknown origin)More data for this Ligand-Target Pair
TargetMu-type opioid receptor(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50425521(CHEMBL2313631)
Show SMILES CCOC(=O)N(C1CCN(CCn2c3ccccc3n(C3CC3)c2=O)CC1)c1ccccc1
Show InChI InChI=1S/C26H32N4O3/c1-2-33-26(32)29(20-8-4-3-5-9-20)22-14-16-27(17-15-22)18-19-28-23-10-6-7-11-24(23)30(25(28)31)21-12-13-21/h3-11,21-22H,2,12-19H2,1H3
Affinity DataKi:  3nMAssay Description:Binding affinity to MOR (unknown origin)More data for this Ligand-Target Pair
TargetMu-type opioid receptor(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50425523(CHEMBL2313629)
Show SMILES CCC(=O)N(C1CCN(CCn2c3ccccc3n(C(C)=C)c2=O)CC1)c1cc(Cl)ccc1Cl
Show InChI InChI=1S/C26H30Cl2N4O2/c1-4-25(33)32(24-17-19(27)9-10-21(24)28)20-11-13-29(14-12-20)15-16-30-22-7-5-6-8-23(22)31(18(2)3)26(30)34/h5-10,17,20H,2,4,11-16H2,1,3H3
Affinity DataKi:  19nMAssay Description:Binding affinity to MOR (unknown origin)More data for this Ligand-Target Pair
TargetMu-type opioid receptor(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50425524(CHEMBL2313628)
Show SMILES CCC(=O)N(C1CCN(CCn2c3ccccc3n(C(C)=C)c2=O)CC1)c1cccc(Cl)c1
Show InChI InChI=1S/C26H31ClN4O2/c1-4-25(32)31(22-9-7-8-20(27)18-22)21-12-14-28(15-13-21)16-17-29-23-10-5-6-11-24(23)30(19(2)3)26(29)33/h5-11,18,21H,2,4,12-17H2,1,3H3
Affinity DataKi:  37nMAssay Description:Binding affinity to MOR (unknown origin)More data for this Ligand-Target Pair
TargetSubstance-P receptor(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50425521(CHEMBL2313631)
Show SMILES CCOC(=O)N(C1CCN(CCn2c3ccccc3n(C3CC3)c2=O)CC1)c1ccccc1
Show InChI InChI=1S/C26H32N4O3/c1-2-33-26(32)29(20-8-4-3-5-9-20)22-14-16-27(17-15-22)18-19-28-23-10-6-7-11-24(23)30(25(28)31)21-12-13-21/h3-11,21-22H,2,12-19H2,1H3
Affinity DataKi:  120nMAssay Description:Antagonist activity at NK1 receptor (unknown origin)More data for this Ligand-Target Pair
TargetSubstance-P receptor(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50425523(CHEMBL2313629)
Show SMILES CCC(=O)N(C1CCN(CCn2c3ccccc3n(C(C)=C)c2=O)CC1)c1cc(Cl)ccc1Cl
Show InChI InChI=1S/C26H30Cl2N4O2/c1-4-25(33)32(24-17-19(27)9-10-21(24)28)20-11-13-29(14-12-20)15-16-30-22-7-5-6-8-23(22)31(18(2)3)26(30)34/h5-10,17,20H,2,4,11-16H2,1,3H3
Affinity DataKi:  220nMAssay Description:Antagonist activity at NK1 receptor (unknown origin)More data for this Ligand-Target Pair
TargetMu-type opioid receptor(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL
LigandPNGBDBM50425522(CHEMBL2313630)
Show SMILES CCOC(=O)N(C1CCN(CCn2c3ccccc3n(C(C)=C)c2=O)CC1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C26H30Cl2N4O3/c1-4-35-26(34)32(20-9-10-21(27)22(28)17-20)19-11-13-29(14-12-19)15-16-30-23-7-5-6-8-24(23)31(18(2)3)25(30)33/h5-10,17,19H,2,4,11-16H2,1,3H3
Affinity DataKi:  540nMAssay Description:Binding affinity to MOR (unknown origin)More data for this Ligand-Target Pair