Compile Data Set for Download or QSAR
Found 1007 with Last Name = 'inoue' and Initial = 'a'
TargetC-C chemokine receptor type 2(Homo sapiens (Human))
Leiden Academic Centre for Drug Research

Curated by ChEMBL
LigandPNGBDBM50563426(CHEMBL4783861)
Show SMILES FC(F)(F)c1cc(ccc1Cl)S(=O)(=O)Nc1cc(Cl)ccc1Oc1ccc(cc1)C(=O)NCCSC#N
Show InChI InChI=1S/C23H16Cl2F3N3O4S2/c24-15-3-8-21(35-16-4-1-14(2-5-16)22(32)30-9-10-36-13-29)20(11-15)31-37(33,34)17-6-7-19(25)18(12-17)23(26,27)28/h1-8,11-12,31H,9-10H2,(H,30,32)
Affinity DataKi:  0.631nMAssay Description:Displacement of [3H]-CCR2-RA-(R) from human CCR2b expressed in human U2OS cell membranes pre-incubated for 4 hrs before radio ligand addition and mea...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetC-C chemokine receptor type 2(Homo sapiens (Human))
Leiden Academic Centre for Drug Research

Curated by ChEMBL
LigandPNGBDBM50563426(CHEMBL4783861)
Show SMILES FC(F)(F)c1cc(ccc1Cl)S(=O)(=O)Nc1cc(Cl)ccc1Oc1ccc(cc1)C(=O)NCCSC#N
Show InChI InChI=1S/C23H16Cl2F3N3O4S2/c24-15-3-8-21(35-16-4-1-14(2-5-16)22(32)30-9-10-36-13-29)20(11-15)31-37(33,34)17-6-7-19(25)18(12-17)23(26,27)28/h1-8,11-12,31H,9-10H2,(H,30,32)
Affinity DataKi:  0.700nMAssay Description:Displacement of [3H]-CCR2-RA-(R) from human CCR2b expressed in human U2OS cell membranes pre-incubated for 4 hrs before radio ligand addition and mea...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetC-C chemokine receptor type 2(Homo sapiens (Human))
Leiden Academic Centre for Drug Research

Curated by ChEMBL
LigandPNGBDBM50563426(CHEMBL4783861)
Show SMILES FC(F)(F)c1cc(ccc1Cl)S(=O)(=O)Nc1cc(Cl)ccc1Oc1ccc(cc1)C(=O)NCCSC#N
Show InChI InChI=1S/C23H16Cl2F3N3O4S2/c24-15-3-8-21(35-16-4-1-14(2-5-16)22(32)30-9-10-36-13-29)20(11-15)31-37(33,34)17-6-7-19(25)18(12-17)23(26,27)28/h1-8,11-12,31H,9-10H2,(H,30,32)
Affinity DataKi:  2nMAssay Description:Displacement of [3H]-CCR2-RA-(R) from human CCR2b expressed in human U2OS cell membranes pre-incubated for 0 hrs before radio ligand addition and mea...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetC-C chemokine receptor type 2(Homo sapiens (Human))
Leiden Academic Centre for Drug Research

Curated by ChEMBL
LigandPNGBDBM50563426(CHEMBL4783861)
Show SMILES FC(F)(F)c1cc(ccc1Cl)S(=O)(=O)Nc1cc(Cl)ccc1Oc1ccc(cc1)C(=O)NCCSC#N
Show InChI InChI=1S/C23H16Cl2F3N3O4S2/c24-15-3-8-21(35-16-4-1-14(2-5-16)22(32)30-9-10-36-13-29)20(11-15)31-37(33,34)17-6-7-19(25)18(12-17)23(26,27)28/h1-8,11-12,31H,9-10H2,(H,30,32)
Affinity DataKi:  2.40nMAssay Description:Displacement of [3H]-CCR2-RA-(R) from human CCR2b expressed in human U2OS cell membranes pre-incubated for 0 hrs before radio ligand addition and mea...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetAcetylcholinesterase(Tetronarce californica (Pacific electric ray) (Tor...)
Eisai Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50422179(CHEMBL2093912)
Show SMILES COc1cc2C[C@H](CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/t20-/m0/s1
Affinity DataKi:  3.40nMAssay Description:Inhibitory activity was calculated for the model Acetylcholinesterase (Expt-1)More data for this Ligand-Target Pair
TargetC-C chemokine receptor type 2(Homo sapiens (Human))
Leiden Academic Centre for Drug Research

Curated by ChEMBL
LigandPNGBDBM50563426(CHEMBL4783861)
Show SMILES FC(F)(F)c1cc(ccc1Cl)S(=O)(=O)Nc1cc(Cl)ccc1Oc1ccc(cc1)C(=O)NCCSC#N
Show InChI InChI=1S/C23H16Cl2F3N3O4S2/c24-15-3-8-21(35-16-4-1-14(2-5-16)22(32)30-9-10-36-13-29)20(11-15)31-37(33,34)17-6-7-19(25)18(12-17)23(26,27)28/h1-8,11-12,31H,9-10H2,(H,30,32)
Affinity DataKi:  4nMAssay Description:Displacement of [3H]-CCR2-RA from human CCR2b expressed in human U2OS cell membranes incubated for 2 hrs by scintillation counting methodMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetC-C chemokine receptor type 2(Homo sapiens (Human))
Leiden Academic Centre for Drug Research

Curated by ChEMBL
LigandPNGBDBM50563426(CHEMBL4783861)
Show SMILES FC(F)(F)c1cc(ccc1Cl)S(=O)(=O)Nc1cc(Cl)ccc1Oc1ccc(cc1)C(=O)NCCSC#N
Show InChI InChI=1S/C23H16Cl2F3N3O4S2/c24-15-3-8-21(35-16-4-1-14(2-5-16)22(32)30-9-10-36-13-29)20(11-15)31-37(33,34)17-6-7-19(25)18(12-17)23(26,27)28/h1-8,11-12,31H,9-10H2,(H,30,32)
Affinity DataKi:  4nMAssay Description:Displacement of [3H]-CCR2-RA from human CCR2b expressed in human U2OS cell membranes incubated for 2 hrs by scintillation counting methodMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetC-C chemokine receptor type 2(Homo sapiens (Human))
Leiden Academic Centre for Drug Research

Curated by ChEMBL
LigandPNGBDBM50563422(CHEMBL4760108)
Show SMILES OC(=O)c1ccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1
Show InChI InChI=1S/C19H12Cl3NO5S/c20-12-3-8-18(28-13-4-1-11(2-5-13)19(24)25)17(9-12)23-29(26,27)14-6-7-15(21)16(22)10-14/h1-10,23H,(H,24,25)
Affinity DataKi:  4nMAssay Description:Displacement of [3H]-CCR2-RA-(R) from human CCR2b expressed in human U2OS cell membranes pre-incubated for 0 hrs before radio ligand addition and mea...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetC-C chemokine receptor type 2(Homo sapiens (Human))
Leiden Academic Centre for Drug Research

Curated by ChEMBL
LigandPNGBDBM50563422(CHEMBL4760108)
Show SMILES OC(=O)c1ccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1
Show InChI InChI=1S/C19H12Cl3NO5S/c20-12-3-8-18(28-13-4-1-11(2-5-13)19(24)25)17(9-12)23-29(26,27)14-6-7-15(21)16(22)10-14/h1-10,23H,(H,24,25)
Affinity DataKi:  4.40nMAssay Description:Displacement of [3H]-CCR2-RA-(R) from human CCR2b expressed in human U2OS cell membranes pre-incubated for 0 hrs before radio ligand addition and mea...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetC-C chemokine receptor type 2(Homo sapiens (Human))
Leiden Academic Centre for Drug Research

Curated by ChEMBL
LigandPNGBDBM50563422(CHEMBL4760108)
Show SMILES OC(=O)c1ccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1
Show InChI InChI=1S/C19H12Cl3NO5S/c20-12-3-8-18(28-13-4-1-11(2-5-13)19(24)25)17(9-12)23-29(26,27)14-6-7-15(21)16(22)10-14/h1-10,23H,(H,24,25)
Affinity DataKi:  6nMAssay Description:Displacement of [3H]-CCR2-RA from human CCR2b expressed in human U2OS cell membranes incubated for 2 hrs by scintillation counting methodMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetC-C chemokine receptor type 2(Homo sapiens (Human))
Leiden Academic Centre for Drug Research

Curated by ChEMBL
LigandPNGBDBM50563422(CHEMBL4760108)
Show SMILES OC(=O)c1ccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1
Show InChI InChI=1S/C19H12Cl3NO5S/c20-12-3-8-18(28-13-4-1-11(2-5-13)19(24)25)17(9-12)23-29(26,27)14-6-7-15(21)16(22)10-14/h1-10,23H,(H,24,25)
Affinity DataKi:  6.10nMAssay Description:Displacement of [3H]-CCR2-RA-(R) from human CCR2b expressed in human U2OS cell membranes pre-incubated for 4 hrs before radio ligand addition and mea...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetC-C chemokine receptor type 2(Homo sapiens (Human))
Leiden Academic Centre for Drug Research

Curated by ChEMBL
LigandPNGBDBM50563422(CHEMBL4760108)
Show SMILES OC(=O)c1ccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1
Show InChI InChI=1S/C19H12Cl3NO5S/c20-12-3-8-18(28-13-4-1-11(2-5-13)19(24)25)17(9-12)23-29(26,27)14-6-7-15(21)16(22)10-14/h1-10,23H,(H,24,25)
Affinity DataKi:  6.30nMAssay Description:Displacement of [3H]-CCR2-RA from human CCR2b expressed in human U2OS cell membranes incubated for 2 hrs by scintillation counting methodMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetC-C chemokine receptor type 2(Homo sapiens (Human))
Leiden Academic Centre for Drug Research

Curated by ChEMBL
LigandPNGBDBM50563422(CHEMBL4760108)
Show SMILES OC(=O)c1ccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1
Show InChI InChI=1S/C19H12Cl3NO5S/c20-12-3-8-18(28-13-4-1-11(2-5-13)19(24)25)17(9-12)23-29(26,27)14-6-7-15(21)16(22)10-14/h1-10,23H,(H,24,25)
Affinity DataKi:  6.30nMAssay Description:Displacement of [3H]-CCR2-RA-(R) from human CCR2b expressed in human U2OS cell membranes pre-incubated for 4 hrs before radio ligand addition and mea...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetAcetylcholinesterase(Tetronarce californica (Pacific electric ray) (Tor...)
Eisai Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50422179(CHEMBL2093912)
Show SMILES COc1cc2C[C@H](CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/t20-/m0/s1
Affinity DataKi:  6.70nMAssay Description:Inhibitory activity was calculated for the model Acetylcholinesterase (Expt-2)More data for this Ligand-Target Pair
TargetAcetylcholinesterase(Tetronarce californica (Pacific electric ray) (Tor...)
Eisai Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50422179(CHEMBL2093912)
Show SMILES COc1cc2C[C@H](CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/t20-/m0/s1
Affinity DataKi:  9.5nMAssay Description:Inhibitory activity against AcetylcholinesteraseMore data for this Ligand-Target Pair
TargetAcetylcholinesterase(Tetronarce californica (Pacific electric ray) (Tor...)
Eisai Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50422179(CHEMBL2093912)
Show SMILES COc1cc2C[C@H](CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/t20-/m0/s1
Affinity DataKi:  9.5nMAssay Description:Inhibitory activity against AcetylcholinesteraseMore data for this Ligand-Target Pair
TargetAcetylcholinesterase(Tetronarce californica (Pacific electric ray) (Tor...)
Eisai Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50422179(CHEMBL2093912)
Show SMILES COc1cc2C[C@H](CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/t20-/m0/s1
Affinity DataKi:  18nMAssay Description:Inhibitory activity was calculated for the model Acetylcholinesterase (Expt-1)More data for this Ligand-Target Pair
TargetAcetylcholinesterase(Tetronarce californica (Pacific electric ray) (Tor...)
Eisai Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50029941(2-[2-(1-Benzyl-piperidin-4-yl)-ethyl]-5,6-dimethox...)
Show SMILES COc1cc2CC(CCC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C25H31NO3/c1-28-23-15-21-14-20(25(27)22(21)16-24(23)29-2)9-8-18-10-12-26(13-11-18)17-19-6-4-3-5-7-19/h3-7,15-16,18,20H,8-14,17H2,1-2H3
Affinity DataKi:  19nMAssay Description:Inhibitory activity was calculated for the model Acetylcholinesterase (Expt-1)More data for this Ligand-Target Pair
TargetC-C chemokine receptor type 2(Homo sapiens (Human))
Leiden Academic Centre for Drug Research

Curated by ChEMBL
LigandPNGBDBM50563424(CHEMBL4793148)
Show SMILES FC(F)(F)c1cc(ccc1Cl)S(=O)(=O)Nc1cc(Cl)ccc1Oc1ccc(cc1)C(=O)NCCNC(=O)C=C
Show InChI InChI=1S/C25H20Cl2F3N3O5S/c1-2-23(34)31-11-12-32-24(35)15-3-6-17(7-4-15)38-22-10-5-16(26)13-21(22)33-39(36,37)18-8-9-20(27)19(14-18)25(28,29)30/h2-10,13-14,33H,1,11-12H2,(H,31,34)(H,32,35)
Affinity DataKi:  20nMAssay Description:Displacement of [3H]-CCR2-RA from human CCR2b expressed in human U2OS cell membranes incubated for 2 hrs by scintillation counting methodMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetC-C chemokine receptor type 2(Homo sapiens (Human))
Leiden Academic Centre for Drug Research

Curated by ChEMBL
LigandPNGBDBM50563424(CHEMBL4793148)
Show SMILES FC(F)(F)c1cc(ccc1Cl)S(=O)(=O)Nc1cc(Cl)ccc1Oc1ccc(cc1)C(=O)NCCNC(=O)C=C
Show InChI InChI=1S/C25H20Cl2F3N3O5S/c1-2-23(34)31-11-12-32-24(35)15-3-6-17(7-4-15)38-22-10-5-16(26)13-21(22)33-39(36,37)18-8-9-20(27)19(14-18)25(28,29)30/h2-10,13-14,33H,1,11-12H2,(H,31,34)(H,32,35)
Affinity DataKi:  22nMAssay Description:Displacement of [3H]-CCR2-RA from human CCR2b expressed in human U2OS cell membranes incubated for 2 hrs by scintillation counting methodMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetAcetylcholinesterase(Tetronarce californica (Pacific electric ray) (Tor...)
Eisai Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50029941(2-[2-(1-Benzyl-piperidin-4-yl)-ethyl]-5,6-dimethox...)
Show SMILES COc1cc2CC(CCC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C25H31NO3/c1-28-23-15-21-14-20(25(27)22(21)16-24(23)29-2)9-8-18-10-12-26(13-11-18)17-19-6-4-3-5-7-19/h3-7,15-16,18,20H,8-14,17H2,1-2H3
Affinity DataKi:  27nMAssay Description:Inhibitory activity against AcetylcholinesteraseMore data for this Ligand-Target Pair
TargetC-C chemokine receptor type 2(Homo sapiens (Human))
Leiden Academic Centre for Drug Research

Curated by ChEMBL
LigandPNGBDBM50563423(CHEMBL4791522)
Show SMILES FC(F)(F)c1cc(ccc1Cl)S(=O)(=O)Nc1cc(Cl)ccc1Oc1ccc(cc1)C(=O)NCCN=C=S
Show InChI InChI=1S/C23H16Cl2F3N3O4S2/c24-15-3-8-21(35-16-4-1-14(2-5-16)22(32)30-10-9-29-13-36)20(11-15)31-37(33,34)17-6-7-19(25)18(12-17)23(26,27)28/h1-8,11-12,31H,9-10H2,(H,30,32)
Affinity DataKi:  31nMAssay Description:Displacement of [3H]-CCR2-RA from human CCR2b expressed in human U2OS cell membranes incubated for 2 hrs by scintillation counting methodMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetC-C chemokine receptor type 2(Homo sapiens (Human))
Leiden Academic Centre for Drug Research

Curated by ChEMBL
LigandPNGBDBM50563423(CHEMBL4791522)
Show SMILES FC(F)(F)c1cc(ccc1Cl)S(=O)(=O)Nc1cc(Cl)ccc1Oc1ccc(cc1)C(=O)NCCN=C=S
Show InChI InChI=1S/C23H16Cl2F3N3O4S2/c24-15-3-8-21(35-16-4-1-14(2-5-16)22(32)30-10-9-29-13-36)20(11-15)31-37(33,34)17-6-7-19(25)18(12-17)23(26,27)28/h1-8,11-12,31H,9-10H2,(H,30,32)
Affinity DataKi:  32nMAssay Description:Displacement of [3H]-CCR2-RA from human CCR2b expressed in human U2OS cell membranes incubated for 2 hrs by scintillation counting methodMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetAcetylcholinesterase(Tetronarce californica (Pacific electric ray) (Tor...)
Eisai Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50422179(CHEMBL2093912)
Show SMILES COc1cc2C[C@H](CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/t20-/m0/s1
Affinity DataKi:  38nMAssay Description:Inhibitory activity was calculated for the model Acetylcholinesterase (Expt-2)More data for this Ligand-Target Pair
TargetAcetylcholinesterase(Tetronarce californica (Pacific electric ray) (Tor...)
Eisai Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50029941(2-[2-(1-Benzyl-piperidin-4-yl)-ethyl]-5,6-dimethox...)
Show SMILES COc1cc2CC(CCC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C25H31NO3/c1-28-23-15-21-14-20(25(27)22(21)16-24(23)29-2)9-8-18-10-12-26(13-11-18)17-19-6-4-3-5-7-19/h3-7,15-16,18,20H,8-14,17H2,1-2H3
Affinity DataKi:  47nMAssay Description:Inhibitory activity was calculated for the model Acetylcholinesterase (Expt-2)More data for this Ligand-Target Pair
TargetAcetylcholinesterase(Tetronarce californica (Pacific electric ray) (Tor...)
Eisai Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50029912(2-(1-Benzyl-piperidin-4-yl)-5,6-dimethoxy-indan-1-...)
Show SMILES COc1cc2CC(C3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C23H27NO3/c1-26-21-13-18-12-19(23(25)20(18)14-22(21)27-2)17-8-10-24(11-9-17)15-16-6-4-3-5-7-16/h3-7,13-14,17,19H,8-12,15H2,1-2H3
Affinity DataKi:  54nMAssay Description:Inhibitory activity against AcetylcholinesteraseMore data for this Ligand-Target Pair
TargetAcetylcholinesterase(Tetronarce californica (Pacific electric ray) (Tor...)
Eisai Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50029912(2-(1-Benzyl-piperidin-4-yl)-5,6-dimethoxy-indan-1-...)
Show SMILES COc1cc2CC(C3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C23H27NO3/c1-26-21-13-18-12-19(23(25)20(18)14-22(21)27-2)17-8-10-24(11-9-17)15-16-6-4-3-5-7-16/h3-7,13-14,17,19H,8-12,15H2,1-2H3
Affinity DataKi:  54nMAssay Description:Inhibitory activity was calculated for the model Acetylcholinesterase (Expt-2)More data for this Ligand-Target Pair
TargetC-C chemokine receptor type 2(Homo sapiens (Human))
Leiden Academic Centre for Drug Research

Curated by ChEMBL
LigandPNGBDBM50563425(CHEMBL4795646)
Show SMILES FC(F)(F)c1cc(ccc1Cl)S(=O)(=O)Nc1cc(Cl)ccc1Oc1ccc(cc1)C(=O)NCCNC(=O)c1ccc(cc1)S(F)(=O)=O
Show InChI InChI=1S/C29H21Cl2F4N3O7S2/c30-19-5-12-26(25(15-19)38-47(43,44)22-10-11-24(31)23(16-22)29(32,33)34)45-20-6-1-17(2-7-20)27(39)36-13-14-37-28(40)18-3-8-21(9-4-18)46(35,41)42/h1-12,15-16,38H,13-14H2,(H,36,39)(H,37,40)
Affinity DataKi:  63nMAssay Description:Displacement of [3H]-CCR2-RA from human CCR2b expressed in human U2OS cell membranes incubated for 2 hrs by scintillation counting methodMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetC-C chemokine receptor type 2(Homo sapiens (Human))
Leiden Academic Centre for Drug Research

Curated by ChEMBL
LigandPNGBDBM50563425(CHEMBL4795646)
Show SMILES FC(F)(F)c1cc(ccc1Cl)S(=O)(=O)Nc1cc(Cl)ccc1Oc1ccc(cc1)C(=O)NCCNC(=O)c1ccc(cc1)S(F)(=O)=O
Show InChI InChI=1S/C29H21Cl2F4N3O7S2/c30-19-5-12-26(25(15-19)38-47(43,44)22-10-11-24(31)23(16-22)29(32,33)34)45-20-6-1-17(2-7-20)27(39)36-13-14-37-28(40)18-3-8-21(9-4-18)46(35,41)42/h1-12,15-16,38H,13-14H2,(H,36,39)(H,37,40)
Affinity DataKi:  89nMAssay Description:Displacement of [3H]-CCR2-RA from human CCR2b expressed in human U2OS cell membranes incubated for 2 hrs by scintillation counting methodMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetAcetylcholinesterase(Tetronarce californica (Pacific electric ray) (Tor...)
Eisai Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50029912(2-(1-Benzyl-piperidin-4-yl)-5,6-dimethoxy-indan-1-...)
Show SMILES COc1cc2CC(C3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C23H27NO3/c1-26-21-13-18-12-19(23(25)20(18)14-22(21)27-2)17-8-10-24(11-9-17)15-16-6-4-3-5-7-16/h3-7,13-14,17,19H,8-12,15H2,1-2H3
Affinity DataKi:  122nMAssay Description:Inhibitory activity was calculated for the model Acetylcholinesterase (Expt-1)More data for this Ligand-Target Pair
TargetCysteinyl leukotriene receptor 1(Homo sapiens (Human))
Setsunan University

Curated by ChEMBL
LigandPNGBDBM50104905(CHEMBL3597618)
Show SMILES Cc1c(CCCC(O)=O)c2cccc(C#Cc3ccc(OCCCCc4cccc(Cl)c4C)cc3)c2n1CC(O)=O
Show InChI InChI=1S/C34H34ClNO5/c1-23-26(9-6-13-31(23)35)8-3-4-21-41-28-19-16-25(17-20-28)15-18-27-10-5-12-30-29(11-7-14-32(37)38)24(2)36(34(27)30)22-33(39)40/h5-6,9-10,12-13,16-17,19-20H,3-4,7-8,11,14,21-22H2,1-2H3,(H,37,38)(H,39,40)
Affinity DataIC50: 0.220nMAssay Description:Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins pri...More data for this Ligand-Target Pair
TargetCysteinyl leukotriene receptor 2(Homo sapiens (Human))
Ono Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50066948(CHEMBL3403187)
Show SMILES OC(=O)CCCN1CC(Oc2c(\C=C\c3ccc(OCCCCOc4ccccc4)cc3)cccc12)C(O)=O
Show InChI InChI=1S/C31H33NO7/c33-29(34)12-7-19-32-22-28(31(35)36)39-30-24(8-6-11-27(30)32)16-13-23-14-17-26(18-15-23)38-21-5-4-20-37-25-9-2-1-3-10-25/h1-3,6,8-11,13-18,28H,4-5,7,12,19-22H2,(H,33,34)(H,35,36)/b16-13+
Affinity DataIC50: 0.310nMAssay Description:Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated ...More data for this Ligand-Target Pair
TargetCysteinyl leukotriene receptor 1(Homo sapiens (Human))
Setsunan University

Curated by ChEMBL
LigandPNGBDBM50104904(CHEMBL3597617)
Show SMILES Cc1c(CCC(O)=O)c2cccc(C#Cc3ccc(OCCCCc4cccc(Cl)c4C)cc3)c2n1CC(O)=O
Show InChI InChI=1S/C33H32ClNO5/c1-22-25(8-6-11-30(22)34)7-3-4-20-40-27-16-13-24(14-17-27)12-15-26-9-5-10-29-28(18-19-31(36)37)23(2)35(33(26)29)21-32(38)39/h5-6,8-11,13-14,16-17H,3-4,7,18-21H2,1-2H3,(H,36,37)(H,38,39)
Affinity DataIC50: 0.320nMAssay Description:Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins pri...More data for this Ligand-Target Pair
TargetCysteinyl leukotriene receptor 1(Homo sapiens (Human))
Setsunan University

Curated by ChEMBL
LigandPNGBDBM50104883(CHEMBL3597616)
Show SMILES Cc1c(CC(O)=O)c2cccc(C#Cc3ccc(OCCCCc4cccc(Cl)c4C)cc3)c2n1CC(O)=O
Show InChI InChI=1S/C32H30ClNO5/c1-21-24(8-6-11-29(21)33)7-3-4-18-39-26-16-13-23(14-17-26)12-15-25-9-5-10-27-28(19-30(35)36)22(2)34(32(25)27)20-31(37)38/h5-6,8-11,13-14,16-17H,3-4,7,18-20H2,1-2H3,(H,35,36)(H,37,38)
Affinity DataIC50: 0.470nMAssay Description:Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins pri...More data for this Ligand-Target Pair
TargetCysteinyl leukotriene receptor 2(Homo sapiens (Human))
Ono Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50066911(CHEMBL3401689)
Show SMILES OC(=O)CCCN1CC(Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc12)c1nnn[nH]1
Show InChI InChI=1S/C30H32N6O5/c37-27(38)13-7-18-36-20-26(29-32-34-35-33-29)41-28-24(11-6-12-25(28)36)31-30(39)22-14-16-23(17-15-22)40-19-5-4-10-21-8-2-1-3-9-21/h1-3,6,8-9,11-12,14-17,26H,4-5,7,10,13,18-20H2,(H,31,39)(H,37,38)(H,32,33,34,35)
Affinity DataIC50: 0.490nMAssay Description:Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubat...More data for this Ligand-Target Pair
TargetCysteinyl leukotriene receptor 1(Homo sapiens (Human))
Setsunan University

Curated by ChEMBL
LigandPNGBDBM50104872(CHEMBL3597535)
Show SMILES Cc1c(CCCC(O)=O)c2cccc(\C=C\c3ccc(OCCCCc4cccc(Cl)c4C)cc3)c2n1CC(O)=O
Show InChI InChI=1S/C34H36ClNO5/c1-23-26(9-6-13-31(23)35)8-3-4-21-41-28-19-16-25(17-20-28)15-18-27-10-5-12-30-29(11-7-14-32(37)38)24(2)36(34(27)30)22-33(39)40/h5-6,9-10,12-13,15-20H,3-4,7-8,11,14,21-22H2,1-2H3,(H,37,38)(H,39,40)/b18-15+
Affinity DataIC50: 0.560nMAssay Description:Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins pri...More data for this Ligand-Target Pair
TargetCysteinyl leukotriene receptor 1(Homo sapiens (Human))
Setsunan University

Curated by ChEMBL
LigandPNGBDBM50066947(CHEMBL3403186)
Show SMILES OC(=O)CCCN1CC(Oc2c(\C=C\c3ccc(OCCCCc4ccccc4)cc3)cccc12)c1nnn[nH]1
Show InChI InChI=1S/C31H33N5O4/c37-29(38)13-7-20-36-22-28(31-32-34-35-33-31)40-30-25(11-6-12-27(30)36)17-14-24-15-18-26(19-16-24)39-21-5-4-10-23-8-2-1-3-9-23/h1-3,6,8-9,11-12,14-19,28H,4-5,7,10,13,20-22H2,(H,37,38)(H,32,33,34,35)/b17-14+
Affinity DataIC50: 0.590nMAssay Description:Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated ...More data for this Ligand-Target Pair
TargetCysteinyl leukotriene receptor 1(Homo sapiens (Human))
Setsunan University

Curated by ChEMBL
LigandPNGBDBM50104864(CHEMBL3597527)
Show SMILES Cc1c(Cl)cccc1CCCCOc1ccc(\C=C\c2cccc3c(CCCC(O)=O)cn(CC(O)=O)c23)cc1
Show InChI InChI=1S/C33H34ClNO5/c1-23-25(8-5-12-30(23)34)7-2-3-20-40-28-18-15-24(16-19-28)14-17-26-9-4-11-29-27(10-6-13-31(36)37)21-35(33(26)29)22-32(38)39/h4-5,8-9,11-12,14-19,21H,2-3,6-7,10,13,20,22H2,1H3,(H,36,37)(H,38,39)/b17-14+
Affinity DataIC50: 0.620nMAssay Description:Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins pri...More data for this Ligand-Target Pair
TargetCysteinyl leukotriene receptor 1(Homo sapiens (Human))
Setsunan University

Curated by ChEMBL
LigandPNGBDBM50104910(CHEMBL3597623)
Show SMILES Cc1c(CCC(O)=O)c2cccc(C#Cc3ccc(OCCCCc4cccc(Cl)c4C)cc3)c2n1CCCC(O)=O
Show InChI InChI=1S/C35H36ClNO5/c1-24-27(9-6-12-32(24)36)8-3-4-23-42-29-18-15-26(16-19-29)14-17-28-10-5-11-31-30(20-21-34(40)41)25(2)37(35(28)31)22-7-13-33(38)39/h5-6,9-12,15-16,18-19H,3-4,7-8,13,20-23H2,1-2H3,(H,38,39)(H,40,41)
Affinity DataIC50: 0.790nMAssay Description:Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins pri...More data for this Ligand-Target Pair
TargetCysteinyl leukotriene receptor 1(Homo sapiens (Human))
Setsunan University

Curated by ChEMBL
LigandPNGBDBM50066911(CHEMBL3401689)
Show SMILES OC(=O)CCCN1CC(Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc12)c1nnn[nH]1
Show InChI InChI=1S/C30H32N6O5/c37-27(38)13-7-18-36-20-26(29-32-34-35-33-29)41-28-24(11-6-12-25(28)36)31-30(39)22-14-16-23(17-15-22)40-19-5-4-10-21-8-2-1-3-9-21/h1-3,6,8-9,11-12,14-17,26H,4-5,7,10,13,18-20H2,(H,31,39)(H,37,38)(H,32,33,34,35)
Affinity DataIC50: 0.790nMAssay Description:Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubat...More data for this Ligand-Target Pair
TargetCysteinyl leukotriene receptor 1(Homo sapiens (Human))
Setsunan University

Curated by ChEMBL
LigandPNGBDBM50104869(CHEMBL3597532)
Show SMILES Cc1c(CCCC(O)=O)c2cccc(\C=C\c3ccc(OCCCCc4cc(F)c(F)c(F)c4F)cc3)c2n1CC(O)=O
Show InChI InChI=1S/C33H31F4NO5/c1-20-25(8-5-10-28(39)40)26-9-4-7-22(33(26)38(20)19-29(41)42)14-11-21-12-15-24(16-13-21)43-17-3-2-6-23-18-27(34)31(36)32(37)30(23)35/h4,7,9,11-16,18H,2-3,5-6,8,10,17,19H2,1H3,(H,39,40)(H,41,42)/b14-11+
Affinity DataIC50: 0.800nMAssay Description:Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins pri...More data for this Ligand-Target Pair
TargetCysteinyl leukotriene receptor 2(Homo sapiens (Human))
Ono Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50104905(CHEMBL3597618)
Show SMILES Cc1c(CCCC(O)=O)c2cccc(C#Cc3ccc(OCCCCc4cccc(Cl)c4C)cc3)c2n1CC(O)=O
Show InChI InChI=1S/C34H34ClNO5/c1-23-26(9-6-13-31(23)35)8-3-4-21-41-28-19-16-25(17-20-28)15-18-27-10-5-12-30-29(11-7-14-32(37)38)24(2)36(34(27)30)22-33(39)40/h5-6,9-10,12-13,16-17,19-20H,3-4,7-8,11,14,21-22H2,1-2H3,(H,37,38)(H,39,40)
Affinity DataIC50: 0.880nMAssay Description:Antagonist activity at human CysLT2 expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins pr...More data for this Ligand-Target Pair
TargetCysteinyl leukotriene receptor 2(Homo sapiens (Human))
Ono Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50104883(CHEMBL3597616)
Show SMILES Cc1c(CC(O)=O)c2cccc(C#Cc3ccc(OCCCCc4cccc(Cl)c4C)cc3)c2n1CC(O)=O
Show InChI InChI=1S/C32H30ClNO5/c1-21-24(8-6-11-29(21)33)7-3-4-18-39-26-16-13-23(14-17-26)12-15-25-9-5-10-27-28(19-30(35)36)22(2)34(32(25)27)20-31(37)38/h5-6,8-11,13-14,16-17H,3-4,7,18-20H2,1-2H3,(H,35,36)(H,37,38)
Affinity DataIC50: 0.890nMAssay Description:Antagonist activity at human CysLT2 expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins pr...More data for this Ligand-Target Pair
TargetCysteinyl leukotriene receptor 1(Homo sapiens (Human))
Setsunan University

Curated by ChEMBL
LigandPNGBDBM50104839(CHEMBL3597525)
Show SMILES OC(=O)CCCc1cn(CC(O)=O)c2c(\C=C\c3ccc(OCCCCc4c(F)ccc(F)c4F)cc3)cccc12
Show InChI InChI=1S/C32H30F3NO5/c33-27-16-17-28(34)31(35)26(27)7-1-2-18-41-24-14-11-21(12-15-24)10-13-22-5-3-8-25-23(6-4-9-29(37)38)19-36(32(22)25)20-30(39)40/h3,5,8,10-17,19H,1-2,4,6-7,9,18,20H2,(H,37,38)(H,39,40)/b13-10+
Affinity DataIC50: 1nMAssay Description:Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins pri...More data for this Ligand-Target Pair
TargetCysteinyl leukotriene receptor 2(Homo sapiens (Human))
Ono Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50104867(CHEMBL3597530)
Show SMILES Cc1c(CCCC(O)=O)c2cccc(\C=C\c3ccc(OCCCCc4c(F)ccc(F)c4F)cc3)c2n1CC(O)=O
Show InChI InChI=1S/C33H32F3NO5/c1-21-25(8-5-10-30(38)39)26-9-4-6-23(33(26)37(21)20-31(40)41)14-11-22-12-15-24(16-13-22)42-19-3-2-7-27-28(34)17-18-29(35)32(27)36/h4,6,9,11-18H,2-3,5,7-8,10,19-20H2,1H3,(H,38,39)(H,40,41)/b14-11+
Affinity DataIC50: 1nMAssay Description:Antagonist activity at human CysLT2 expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins pr...More data for this Ligand-Target Pair
TargetCysteinyl leukotriene receptor 1(Homo sapiens (Human))
Setsunan University

Curated by ChEMBL
LigandPNGBDBM50104871(CHEMBL3597534)
Show SMILES Cc1c(CCCC(O)=O)c2cccc(\C=C\c3ccc(OCCCCc4cccc(F)c4C)cc3)c2n1CC(O)=O
Show InChI InChI=1S/C34H36FNO5/c1-23-26(9-6-13-31(23)35)8-3-4-21-41-28-19-16-25(17-20-28)15-18-27-10-5-12-30-29(11-7-14-32(37)38)24(2)36(34(27)30)22-33(39)40/h5-6,9-10,12-13,15-20H,3-4,7-8,11,14,21-22H2,1-2H3,(H,37,38)(H,39,40)/b18-15+
Affinity DataIC50: 1.10nMAssay Description:Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins pri...More data for this Ligand-Target Pair
TargetCysteinyl leukotriene receptor 1(Homo sapiens (Human))
Setsunan University

Curated by ChEMBL
LigandPNGBDBM50104920(CHEMBL3597633)
Show SMILES Cc1c(CCCC(O)=O)c2cccc(C#Cc3ccc(OCCCCc4cccc(F)c4C)cc3)c2n1CCCC(O)=O
Show InChI InChI=1S/C36H38FNO5/c1-25-28(10-6-14-33(25)37)9-3-4-24-43-30-21-18-27(19-22-30)17-20-29-11-5-13-32-31(12-7-15-34(39)40)26(2)38(36(29)32)23-8-16-35(41)42/h5-6,10-11,13-14,18-19,21-22H,3-4,7-9,12,15-16,23-24H2,1-2H3,(H,39,40)(H,41,42)
Affinity DataIC50: 1.10nMAssay Description:Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins pri...More data for this Ligand-Target Pair
TargetCysteinyl leukotriene receptor 1(Homo sapiens (Human))
Setsunan University

Curated by ChEMBL
LigandPNGBDBM50104911(CHEMBL3597624)
Show SMILES Cc1c(CCCC(O)=O)c2cccc(C#Cc3ccc(OCCCCc4cccc(Cl)c4C)cc3)c2n1CCCC(O)=O
Show InChI InChI=1S/C36H38ClNO5/c1-25-28(10-6-14-33(25)37)9-3-4-24-43-30-21-18-27(19-22-30)17-20-29-11-5-13-32-31(12-7-15-34(39)40)26(2)38(36(29)32)23-8-16-35(41)42/h5-6,10-11,13-14,18-19,21-22H,3-4,7-9,12,15-16,23-24H2,1-2H3,(H,39,40)(H,41,42)
Affinity DataIC50: 1.5nMAssay Description:Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins pri...More data for this Ligand-Target Pair
TargetCysteinyl leukotriene receptor 2(Homo sapiens (Human))
Ono Pharmaceutical Co., Ltd

Curated by ChEMBL
LigandPNGBDBM50104869(CHEMBL3597532)
Show SMILES Cc1c(CCCC(O)=O)c2cccc(\C=C\c3ccc(OCCCCc4cc(F)c(F)c(F)c4F)cc3)c2n1CC(O)=O
Show InChI InChI=1S/C33H31F4NO5/c1-20-25(8-5-10-28(39)40)26-9-4-7-22(33(26)38(20)19-29(41)42)14-11-21-12-15-24(16-13-21)43-17-3-2-6-23-18-27(34)31(36)32(37)30(23)35/h4,7,9,11-16,18H,2-3,5-6,8,10,17,19H2,1H3,(H,39,40)(H,41,42)/b14-11+
Affinity DataIC50: 1.5nMAssay Description:Antagonist activity at human CysLT2 expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins pr...More data for this Ligand-Target Pair
TargetCysteinyl leukotriene receptor 1(Homo sapiens (Human))
Setsunan University

Curated by ChEMBL
LigandPNGBDBM50104836(CHEMBL3597522)
Show SMILES OC(=O)CCCc1cn(CC(O)=O)c2c(\C=C\c3ccc(OCCCCOc4ccccc4)cc3)cccc12
Show InChI InChI=1S/C32H33NO6/c34-30(35)13-7-9-26-22-33(23-31(36)37)32-25(8-6-12-29(26)32)17-14-24-15-18-28(19-16-24)39-21-5-4-20-38-27-10-2-1-3-11-27/h1-3,6,8,10-12,14-19,22H,4-5,7,9,13,20-21,23H2,(H,34,35)(H,36,37)/b17-14+
Affinity DataIC50: 1.5nMAssay Description:Antagonist activity at human CysLT1 expressed in CHOK1 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins pri...More data for this Ligand-Target Pair
Displayed 1 to 50 (of 1007 total ) | Next | Last >>
Jump to: