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Compile Data Set for Download or QSAR

Found 924 hits with Last Name = 'rankovic' and Initial = 'z'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50412114
PNG
(CHEMBL183460 | SB-649915)
Show SMILES Cc1ccc2c(OCCN3CCC(Cc4ccc5OCC(=O)Nc5c4)CC3)cccc2n1
Show InChI InChI=1S/C26H29N3O3/c1-18-5-7-21-22(27-18)3-2-4-24(21)31-14-13-29-11-9-19(10-12-29)15-20-6-8-25-23(16-20)28-26(30)17-32-25/h2-8,16,19H,9-15,17H2,1H3,(H,28,30)
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0.320n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Negative logarithm causing 50% receptor occupancy against 5-hydroxytryptamine 1A receptor


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50150105
PNG
(CHEMBL124069 | [2-(6-Fluoro-chroman-8-yloxy)-ethyl...)
Show SMILES Fc1cc2CCCOc2c(OCCNCCCc2c[nH]c3ccc(F)cc23)c1
Show InChI InChI=1S/C22H24F2N2O2/c23-17-5-6-20-19(12-17)16(14-26-20)3-1-7-25-8-10-27-21-13-18(24)11-15-4-2-9-28-22(15)21/h5-6,11-14,25-26H,1-4,7-10H2
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0.5n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant against serotonin transporter


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50027185
PNG
(CHEMBL183921)
Show SMILES CC(COc1ccc2OCC(=O)Nc2c1)NCC(O)COc1cccc2[nH]ccc12
Show InChI InChI=1/C22H25N3O5/c1-14(11-28-16-5-6-21-19(9-16)25-22(27)13-30-21)24-10-15(26)12-29-20-4-2-3-18-17(20)7-8-23-18/h2-9,14-15,23-24,26H,10-13H2,1H3,(H,25,27)
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0.630n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Negative logarithm causing 50% receptor occupancy against beta-2 adrenergic receptor


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50027185
PNG
(CHEMBL183921)
Show SMILES CC(COc1ccc2OCC(=O)Nc2c1)NCC(O)COc1cccc2[nH]ccc12
Show InChI InChI=1/C22H25N3O5/c1-14(11-28-16-5-6-21-19(9-16)25-22(27)13-30-21)24-10-15(26)12-29-20-4-2-3-18-17(20)7-8-23-18/h2-9,14-15,23-24,26H,10-13H2,1H3,(H,25,27)
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0.790n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Negative logarithm causing 50% receptor occupancy against 5-hydroxytryptamine 1A receptor


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50175523
PNG
(4''-(2-Butyl-4-oxo-1,3-diaza-spiro[4.4]non-1-en-3-...)
Show SMILES CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(c(COCC)c1)-c1ccccc1S(=O)(=O)Nc1noc(C)c1C
Show InChI InChI=1S/C32H40N4O5S/c1-5-7-14-29-33-32(17-10-11-18-32)31(37)36(29)20-24-15-16-26(25(19-24)21-40-6-2)27-12-8-9-13-28(27)42(38,39)35-30-22(3)23(4)41-34-30/h8-9,12-13,15-16,19H,5-7,10-11,14,17-18,20-21H2,1-4H3,(H,34,35)
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0.800n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against angiotensin II receptor, type 1


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50042235
PNG
(2-butyl-3-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4...)
Show SMILES CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
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0.800n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against angiotensin II receptor, type 1


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-1


(Homo sapiens (Human))
BDBM50109061
PNG
(3-{1-[2-(1H-Indol-4-yloxy)-ethyl]-1,2,3,6-tetrahyd...)
Show SMILES C(CN1CCC(=CC1)c1c[nH]c2ncccc12)Oc1cccc2[nH]ccc12
Show InChI InChI=1S/C22H22N4O/c1-4-20-18(6-10-23-20)21(5-1)27-14-13-26-11-7-16(8-12-26)19-15-25-22-17(19)3-2-9-24-22/h1-7,9-10,15,23H,8,11-14H2,(H,24,25)
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1n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant against alpha adrenergic receptor


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50416116
PNG
(CHEMBL1084315)
Show SMILES COc1ccc(c2ccccc12)S(=O)(=O)N1CC(C(=O)N2CCCNCC2)c2ccccc12
Show InChI InChI=1/C25H27N3O4S/c1-32-23-11-12-24(20-9-3-2-8-19(20)23)33(30,31)28-17-21(18-7-4-5-10-22(18)28)25(29)27-15-6-13-26-14-16-27/h2-5,7-12,21,26H,6,13-17H2,1H3
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1.26n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT6 expressed in CHO cells by FLIPR 384 assay


Bioorg Med Chem Lett 20: 3713-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.085
BindingDB Entry DOI: 10.7270/Q2V69KV3
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50115848
PNG
((S)-3-(1H-Indol-3-yl)-2-[(R)-3-mercapto-2-((S)-5-m...)
Show SMILES COc1ccc2[C@@H](CCc2c1)[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C24H26N2O4S/c1-30-16-7-9-17-14(10-16)6-8-19(17)20(13-31)23(27)26-22(24(28)29)11-15-12-25-21-5-3-2-4-18(15)21/h2-5,7,9-10,12,19-20,22,25,31H,6,8,11,13H2,1H3,(H,26,27)(H,28,29)/t19-,20-,22+/m1/s1
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1.30n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant against angiotensin I converting enzyme


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50109061
PNG
(3-{1-[2-(1H-Indol-4-yloxy)-ethyl]-1,2,3,6-tetrahyd...)
Show SMILES C(CN1CCC(=CC1)c1c[nH]c2ncccc12)Oc1cccc2[nH]ccc12
Show InChI InChI=1S/C22H22N4O/c1-4-20-18(6-10-23-20)21(5-1)27-14-13-26-11-7-16(8-12-26)19-15-25-22-17(19)3-2-9-24-22/h1-7,9-10,15,23H,8,11-14H2,(H,24,25)
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1.5n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant against serotonin transporter


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50027184
PNG
(CHEMBL180700)
Show SMILES O=C1COc2ccc(OCCNCCCOc3cccc4[nH]ccc34)cc2N1
Show InChI InChI=1S/C21H23N3O4/c25-21-14-28-20-6-5-15(13-18(20)24-21)26-12-10-22-8-2-11-27-19-4-1-3-17-16(19)7-9-23-17/h1,3-7,9,13,22-23H,2,8,10-12,14H2,(H,24,25)
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1.60n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Negative logarithm causing 50% receptor occupancy against 5-hydroxytryptamine 1A receptor


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50117910
PNG
(4''-(2-Butyl-4-oxo-1,3-diaza-spiro[4.4]non-1-en-3-...)
Show SMILES CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(c(CN2CCC(C)(C)C2=O)c1)-c1ccccc1S(=O)(=O)Nc1onc(C)c1C
Show InChI InChI=1S/C36H45N5O5S/c1-6-7-14-31-37-36(17-10-11-18-36)34(43)41(31)22-26-15-16-28(27(21-26)23-40-20-19-35(4,5)33(40)42)29-12-8-9-13-30(29)47(44,45)39-32-24(2)25(3)38-46-32/h8-9,12-13,15-16,21,39H,6-7,10-11,14,17-20,22-23H2,1-5H3
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1.90n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against endothelin receptor type A


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50057128
PNG
((2-Benzofuran-6-yl-ethyl)-((R)-5-methoxy-1,2,3,4-t...)
Show SMILES COc1cccc2[C@H](CN(C)CCc3ccc4ccoc4c3)CCCc12
Show InChI InChI=1S/C23H27NO2/c1-24(13-11-17-9-10-18-12-14-26-23(18)15-17)16-19-5-3-7-21-20(19)6-4-8-22(21)25-2/h4,6,8-10,12,14-15,19H,3,5,7,11,13,16H2,1-2H3/t19-/m0/s1
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2n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant against 5-hydroxytryptamine 1A receptor


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50175525
PNG
(CHEMBL198045 | [2-(3-Fluoro-phenyl)-ethyl]-(5-meth...)
Show SMILES COc1cccc2C(CN(C)CCc3cccc(F)c3)CCCc12
Show InChI InChI=1/C21H26FNO/c1-23(13-12-16-6-3-8-18(22)14-16)15-17-7-4-10-20-19(17)9-5-11-21(20)24-2/h3,5-6,8-9,11,14,17H,4,7,10,12-13,15H2,1-2H3
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3.20n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant against 5-hydroxytryptamine 1A receptor


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM84745
PNG
(CAS_136434-34-9 | DULOXETINE | LY-248686 | LY24868...)
Show SMILES CNCC[C@H](Oc1cccc2ccccc12)c1cccs1
Show InChI InChI=1/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/s2
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4.60n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant against serotonin transporter


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50145347
PNG
(1-(2-(4-(6-fluoro-1H-indol-3-yl)-5,6-dihydropyridi...)
Show SMILES NC(=O)c1ccc2C(CCN3CCC(=CC3)c3c[nH]c4cc(F)ccc34)OCCc2c1
Show InChI InChI=1/C25H26FN3O2/c26-19-2-4-21-22(15-28-23(21)14-19)16-5-9-29(10-6-16)11-7-24-20-3-1-18(25(27)30)13-17(20)8-12-31-24/h1-5,13-15,24,28H,6-12H2,(H2,27,30)
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4.70n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant against dopamine receptor D2


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50416120
PNG
(CHEMBL1082484)
Show SMILES CN(C1CCN(C)CC1)C(=O)C1CN(c2ccccc12)S(=O)(=O)c1cccc2c(Cl)cccc12
Show InChI InChI=1/C26H28ClN3O3S/c1-28-15-13-18(14-16-28)29(2)26(31)22-17-30(24-11-4-3-7-20(22)24)34(32,33)25-12-6-8-19-21(25)9-5-10-23(19)27/h3-12,18,22H,13-17H2,1-2H3
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5.01n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT6 expressed in CHO cells by FLIPR 384 assay


Bioorg Med Chem Lett 20: 3713-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.085
BindingDB Entry DOI: 10.7270/Q2V69KV3
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50108392
PNG
((3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-I...)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c[nH]c2ccccc12
Show InChI InChI=1/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13+
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5.30n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant against 5-hydroxytryptamine 1A receptor


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50412114
PNG
(CHEMBL183460 | SB-649915)
Show SMILES Cc1ccc2c(OCCN3CCC(Cc4ccc5OCC(=O)Nc5c4)CC3)cccc2n1
Show InChI InChI=1S/C26H29N3O3/c1-18-5-7-21-22(27-18)3-2-4-24(21)31-14-13-29-11-9-19(10-12-29)15-20-6-8-25-23(16-20)28-26(30)17-32-25/h2-8,16,19H,9-15,17H2,1H3,(H,28,30)
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6.30n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Negative logarithm causing 50% receptor occupancy against serotonin transporter


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50057093
PNG
((2-Benzo[1,3]dioxol-5-yl-ethyl)-(5-methoxy-1,2,3,4...)
Show SMILES COc1cccc2C(CN(C)CCc3ccc4OCOc4c3)CCCc12
Show InChI InChI=1/C22H27NO3/c1-23(12-11-16-9-10-21-22(13-16)26-15-25-21)14-17-5-3-7-19-18(17)6-4-8-20(19)24-2/h4,6,8-10,13,17H,3,5,7,11-12,14-15H2,1-2H3
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6.70n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant against 5-hydroxytryptamine 1A receptor


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50108392
PNG
((3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-I...)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c[nH]c2ccccc12
Show InChI InChI=1/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13+
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6.90n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant against nicotinic acetylcholine receptor alpha7


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50128875
PNG
(CHEMBL292195 | [3-(4-Chloro-phenyl)-3-pyridin-2-yl...)
Show SMILES CN(CCCCc1cnc[nH]1)CCC(c1ccc(Cl)cc1)c1ccccn1
Show InChI InChI=1/C22H27ClN4/c1-27(14-5-3-6-20-16-24-17-26-20)15-12-21(22-7-2-4-13-25-22)18-8-10-19(23)11-9-18/h2,4,7-11,13,16-17,21H,3,5-6,12,14-15H2,1H3,(H,24,26)
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7n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant against histamine H1 receptor


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50416114
PNG
(CHEMBL1085608)
Show SMILES COc1ccc(c2ccccc12)S(=O)(=O)N1CC(C(=O)N2CCNCC2)c2ccccc12
Show InChI InChI=1/C24H25N3O4S/c1-31-22-10-11-23(19-8-3-2-7-18(19)22)32(29,30)27-16-20(17-6-4-5-9-21(17)27)24(28)26-14-12-25-13-15-26/h2-11,20,25H,12-16H2,1H3
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7.94n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT6 expressed in CHO cells by FLIPR 384 assay


Bioorg Med Chem Lett 20: 3713-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.085
BindingDB Entry DOI: 10.7270/Q2V69KV3
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50416108
PNG
(CHEMBL1082818)
Show SMILES COc1ccc(c2ccccc12)S(=O)(=O)N1CC(C(=O)N(C)C2CCN(C)CC2)c2ccccc12
Show InChI InChI=1/C27H31N3O4S/c1-28-16-14-19(15-17-28)29(2)27(31)23-18-30(24-11-7-6-8-20(23)24)35(32,33)26-13-12-25(34-3)21-9-4-5-10-22(21)26/h4-13,19,23H,14-18H2,1-3H3
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7.94n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT6 expressed in CHO cells by FLIPR 384 assay


Bioorg Med Chem Lett 20: 3713-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.085
BindingDB Entry DOI: 10.7270/Q2V69KV3
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50082412
PNG
(1-phenyl-3-spiro[1,3-dihydrobenzo[e]isobenzofuran-...)
Show SMILES OC(CCc1ccccc1)CN1CCC2(CC1)OCc1c2ccc2ccccc12
Show InChI InChI=1/C26H29NO2/c28-22(12-10-20-6-2-1-3-7-20)18-27-16-14-26(15-17-27)25-13-11-21-8-4-5-9-23(21)24(25)19-29-26/h1-9,11,13,22,28H,10,12,14-19H2
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8.30n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant against 5-hydroxytryptamine 1A receptor


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50175523
PNG
(4''-(2-Butyl-4-oxo-1,3-diaza-spiro[4.4]non-1-en-3-...)
Show SMILES CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(c(COCC)c1)-c1ccccc1S(=O)(=O)Nc1noc(C)c1C
Show InChI InChI=1S/C32H40N4O5S/c1-5-7-14-29-33-32(17-10-11-18-32)31(37)36(29)20-24-15-16-26(25(19-24)21-40-6-2)27-12-8-9-13-28(27)42(38,39)35-30-22(3)23(4)41-34-30/h8-9,12-13,15-16,19H,5-7,10-11,14,17-18,20-21H2,1-4H3,(H,34,35)
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9.30n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against endothelin receptor type A


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1 (ECE1)


(Homo sapiens (Human))
BDBM50115848
PNG
((S)-3-(1H-Indol-3-yl)-2-[(R)-3-mercapto-2-((S)-5-m...)
Show SMILES COc1ccc2[C@@H](CCc2c1)[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C24H26N2O4S/c1-30-16-7-9-17-14(10-16)6-8-19(17)20(13-31)23(27)26-22(24(28)29)11-15-12-25-21-5-3-2-4-18(15)21/h2-5,7,9-10,12,19-20,22,25,31H,6,8,11,13H2,1H3,(H,26,27)(H,28,29)/t19-,20-,22+/m1/s1
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10n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant against endothelin converting enzyme 1


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50175502
PNG
(CHEMBL383581 | N-[2'-(4,5-Dimethyl-isoxazol-3-ylsu...)
Show SMILES CN(Cc1cc(ccc1-c1ccccc1S(=O)(=O)Nc1noc(C)c1C)-c1ncco1)C(=O)CC(C)(C)C
Show InChI InChI=1S/C28H32N4O5S/c1-18-19(2)37-30-26(18)31-38(34,35)24-10-8-7-9-23(24)22-12-11-20(27-29-13-14-36-27)15-21(22)17-32(6)25(33)16-28(3,4)5/h7-15H,16-17H2,1-6H3,(H,30,31)
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>10n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against angiotensin II receptor, type 1


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50117910
PNG
(4''-(2-Butyl-4-oxo-1,3-diaza-spiro[4.4]non-1-en-3-...)
Show SMILES CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(c(CN2CCC(C)(C)C2=O)c1)-c1ccccc1S(=O)(=O)Nc1onc(C)c1C
Show InChI InChI=1S/C36H45N5O5S/c1-6-7-14-31-37-36(17-10-11-18-36)34(43)41(31)22-26-15-16-28(27(21-26)23-40-20-19-35(4,5)33(40)42)29-12-8-9-13-30(29)47(44,45)39-32-24(2)25(3)38-46-32/h8-9,12-13,15-16,21,39H,6-7,10-11,14,17-20,22-23H2,1-5H3
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10n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against angiotensin II receptor, type 1


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50082412
PNG
(1-phenyl-3-spiro[1,3-dihydrobenzo[e]isobenzofuran-...)
Show SMILES OC(CCc1ccccc1)CN1CCC2(CC1)OCc1c2ccc2ccccc12
Show InChI InChI=1/C26H29NO2/c28-22(12-10-20-6-2-1-3-7-20)18-27-16-14-26(15-17-27)25-13-11-21-8-4-5-9-23(21)24(25)19-29-26/h1-9,11,13,22,28H,10,12,14-19H2
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10n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant against serotonin transporter


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50175502
PNG
(CHEMBL383581 | N-[2'-(4,5-Dimethyl-isoxazol-3-ylsu...)
Show SMILES CN(Cc1cc(ccc1-c1ccccc1S(=O)(=O)Nc1noc(C)c1C)-c1ncco1)C(=O)CC(C)(C)C
Show InChI InChI=1S/C28H32N4O5S/c1-18-19(2)37-30-26(18)31-38(34,35)24-10-8-7-9-23(24)22-12-11-20(27-29-13-14-36-27)15-21(22)17-32(6)25(33)16-28(3,4)5/h7-15H,16-17H2,1-6H3,(H,30,31)
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10n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against endothelin receptor type A


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50002088
PNG
(CHEMBL302005 | [11-(2-Dimethylamino-ethylidene)-6,...)
Show SMILES CN(C)C\C=C1/c2ccccc2COc2ccc(CC(O)=O)cc12
Show InChI InChI=1S/C20H21NO3/c1-21(2)10-9-17-16-6-4-3-5-15(16)13-24-19-8-7-14(11-18(17)19)12-20(22)23/h3-9,11H,10,12-13H2,1-2H3,(H,22,23)/b17-9+
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11n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant against histamine H1 receptor


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50109061
PNG
(3-{1-[2-(1H-Indol-4-yloxy)-ethyl]-1,2,3,6-tetrahyd...)
Show SMILES C(CN1CCC(=CC1)c1c[nH]c2ncccc12)Oc1cccc2[nH]ccc12
Show InChI InChI=1S/C22H22N4O/c1-4-20-18(6-10-23-20)21(5-1)27-14-13-26-11-7-16(8-12-26)19-15-25-22-17(19)3-2-9-24-22/h1-7,9-10,15,23H,8,11-14H2,(H,24,25)
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11n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant against 5-hydroxytryptamine 1A receptor


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM22890
PNG
(2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-...)
Show SMILES OC(=O)COCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1
Show InChI InChI=1/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
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14n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant against histamine H1 receptor


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM50175524
PNG
(11-[2-Benzoimidazol-1-yl-eth-(E)-ylidene]-6,11-dih...)
Show SMILES OC(=O)c1ccc2OCc3ccccc3\C(=C/Cn3cnc4ccccc34)c2c1
Show InChI InChI=1S/C24H18N2O3/c27-24(28)16-9-10-23-20(13-16)19(18-6-2-1-5-17(18)14-29-23)11-12-26-15-25-21-7-3-4-8-22(21)26/h1-11,13,15H,12,14H2,(H,27,28)/b19-11+
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15n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant against thromboxane A2 receptor to prostaglandin H2 receptor


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50128875
PNG
(CHEMBL292195 | [3-(4-Chloro-phenyl)-3-pyridin-2-yl...)
Show SMILES CN(CCCCc1cnc[nH]1)CCC(c1ccc(Cl)cc1)c1ccccn1
Show InChI InChI=1/C22H27ClN4/c1-27(14-5-3-6-20-16-24-17-26-20)15-12-21(22-7-2-4-13-25-22)18-8-10-19(23)11-9-18/h2,4,7-11,13,16-17,21H,3,5-6,12,14-15H2,1H3,(H,24,26)
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15n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant against histamine H3 receptor


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-1


(Homo sapiens (Human))
BDBM50145347
PNG
(1-(2-(4-(6-fluoro-1H-indol-3-yl)-5,6-dihydropyridi...)
Show SMILES NC(=O)c1ccc2C(CCN3CCC(=CC3)c3c[nH]c4cc(F)ccc34)OCCc2c1
Show InChI InChI=1/C25H26FN3O2/c26-19-2-4-21-22(15-28-23(21)14-19)16-5-9-29(10-6-16)11-7-24-20-3-1-18(25(27)30)13-17(20)8-12-31-24/h1-5,13-15,24,28H,6-12H2,(H2,27,30)
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16n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant against alpha adrenergic receptor


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM84745
PNG
(CAS_136434-34-9 | DULOXETINE | LY-248686 | LY24868...)
Show SMILES CNCC[C@H](Oc1cccc2ccccc12)c1cccs1
Show InChI InChI=1/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/s2
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16n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant against norepinephrine transporter


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50416131
PNG
(CHEMBL1085965)
Show SMILES CN(C1CCN(C)CC1)C(=O)C1CN(c2ccccc12)S(=O)(=O)c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1/C23H26F3N3O4S/c1-27-13-11-16(12-14-27)28(2)22(30)20-15-29(21-6-4-3-5-19(20)21)34(31,32)18-9-7-17(8-10-18)33-23(24,25)26/h3-10,16,20H,11-15H2,1-2H3
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19.9n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT6 expressed in CHO cells by FLIPR 384 assay


Bioorg Med Chem Lett 20: 3713-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.085
BindingDB Entry DOI: 10.7270/Q2V69KV3
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50416117
PNG
(CHEMBL1084316)
Show SMILES CCN(CC)CCNC(=O)C1CN(c2ccccc12)S(=O)(=O)c1ccc(OC)c2ccccc12
Show InChI InChI=1/C26H31N3O4S/c1-4-28(5-2)17-16-27-26(30)22-18-29(23-13-9-8-10-19(22)23)34(31,32)25-15-14-24(33-3)20-11-6-7-12-21(20)25/h6-15,22H,4-5,16-18H2,1-3H3,(H,27,30)
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19.9n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT6 expressed in CHO cells by FLIPR 384 assay


Bioorg Med Chem Lett 20: 3713-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.085
BindingDB Entry DOI: 10.7270/Q2V69KV3
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50175516
PNG
(CHEMBL372588 | {11-[2-(4-Benzyl-piperidin-1-yl)-et...)
Show SMILES OC(=O)Cc1ccc2OCc3ccccc3\C(=C\CN3CCC(Cc4ccccc4)CC3)c2c1
Show InChI InChI=1S/C30H31NO3/c32-30(33)20-24-10-11-29-28(19-24)27(26-9-5-4-8-25(26)21-34-29)14-17-31-15-12-23(13-16-31)18-22-6-2-1-3-7-22/h1-11,14,19,23H,12-13,15-18,20-21H2,(H,32,33)/b27-14-
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20n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant against histamine H1 receptor


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50000092
PNG
((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O
Show InChI InChI=1/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/s2
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22n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxone from MOR (unknown origin) expressed in human 293T cells


J Med Chem 58: 2584-608 (2015)


Article DOI: 10.1021/jm501535r
BindingDB Entry DOI: 10.7270/Q2JM2CBK
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM50115848
PNG
((S)-3-(1H-Indol-3-yl)-2-[(R)-3-mercapto-2-((S)-5-m...)
Show SMILES COc1ccc2[C@@H](CCc2c1)[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C24H26N2O4S/c1-30-16-7-9-17-14(10-16)6-8-19(17)20(13-31)23(27)26-22(24(28)29)11-15-12-25-21-5-3-2-4-18(15)21/h2-5,7,9-10,12,19-20,22,25,31H,6,8,11,13H2,1H3,(H,26,27)(H,28,29)/t19-,20-,22+/m1/s1
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24n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against neutral endopeptidase


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50027183
PNG
(CHEMBL326134)
Show SMILES CN(C)CC(O)COc1cccc2[nH]ccc12
Show InChI InChI=1/C13H18N2O2/c1-15(2)8-10(16)9-17-13-5-3-4-12-11(13)6-7-14-12/h3-7,10,14,16H,8-9H2,1-2H3
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24n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant against 5-hydroxytryptamine 1A receptor


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50403993
PNG
(CHEMBL91418)
Show SMILES Cc1cc(C)cc(OCC(=O)N(C2CCNCC2)c2ccc(Cl)c(Cl)c2)c1
Show InChI InChI=1S/C21H24Cl2N2O2/c1-14-9-15(2)11-18(10-14)27-13-21(26)25(16-5-7-24-8-6-16)17-3-4-19(22)20(23)12-17/h3-4,9-12,16,24H,5-8,13H2,1-2H3
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25n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Negative logarithm causing 50% receptor occupancy against tachykinin receptor 1


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50416122
PNG
(CHEMBL1085351)
Show SMILES CN(C1CCN(C)CC1)C(=O)C1CN(c2ccccc12)S(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1/C26H29N3O3S/c1-27-15-13-21(14-16-27)28(2)26(30)24-18-29(25-10-6-5-9-23(24)25)33(31,32)22-12-11-19-7-3-4-8-20(19)17-22/h3-12,17,21,24H,13-16,18H2,1-2H3
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25.1n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT6 expressed in CHO cells by FLIPR 384 assay


Bioorg Med Chem Lett 20: 3713-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.085
BindingDB Entry DOI: 10.7270/Q2V69KV3
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50416130
PNG
(CHEMBL1083909)
Show SMILES CN(C1CCN(C)CC1)C(=O)C1CN(c2ccccc12)S(=O)(=O)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1/C23H26F3N3O3S/c1-27-13-11-17(12-14-27)28(2)22(30)20-15-29(21-6-4-3-5-19(20)21)33(31,32)18-9-7-16(8-10-18)23(24,25)26/h3-10,17,20H,11-15H2,1-2H3
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25.1n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT6 expressed in CHO cells by FLIPR 384 assay


Bioorg Med Chem Lett 20: 3713-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.085
BindingDB Entry DOI: 10.7270/Q2V69KV3
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50416132
PNG
(CHEMBL1083297)
Show SMILES CN(C1CCN(C)CC1)C(=O)C1CN(c2ccccc12)S(=O)(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1/C23H26F3N3O3S/c1-27-12-10-17(11-13-27)28(2)22(30)20-15-29(21-9-4-3-8-19(20)21)33(31,32)18-7-5-6-16(14-18)23(24,25)26/h3-9,14,17,20H,10-13,15H2,1-2H3
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25.1n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT6 expressed in CHO cells by FLIPR 384 assay


Bioorg Med Chem Lett 20: 3713-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.085
BindingDB Entry DOI: 10.7270/Q2V69KV3
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM14029
PNG
((R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXA...)
Show SMILES C[C@@H](N)[C@H]1CC[C@@H](CC1)C(=O)Nc1ccncc1
Show InChI InChI=1/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11-,12-/s2
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25.1n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Inhibition of ROCK-1


Bioorg Med Chem Lett 21: 97-101 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.060
BindingDB Entry DOI: 10.7270/Q29W0GQK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50416109
PNG
(CHEMBL1085835)
Show SMILES COc1ccc(c2ccccc12)S(=O)(=O)N1CC(C(=O)NC2CCN(C)CC2)c2ccccc12
Show InChI InChI=1/C26H29N3O4S/c1-28-15-13-18(14-16-28)27-26(30)22-17-29(23-10-6-5-7-19(22)23)34(31,32)25-12-11-24(33-2)20-8-3-4-9-21(20)25/h3-12,18,22H,13-17H2,1-2H3,(H,27,30)
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25.1n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT6 expressed in CHO cells by FLIPR 384 assay


Bioorg Med Chem Lett 20: 3713-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.085
BindingDB Entry DOI: 10.7270/Q2V69KV3
More data for this
Ligand-Target Pair
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