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Compile Data Set for Download or QSAR

Found 2730 hits with Last Name = 'schmidt' and Initial = 'm'   
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 1B


(Homo sapiens (Human))
BDBM50175484
PNG
(3-[2-(4-isoquinolin-8-yl-piperazin-1-yl)-ethyl]-7-...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3cccc4ccncc34)c(=O)c21
Show InChI InChI=1S/C25H28N6OS/c1-28-8-6-19-22(16-28)33-24-23(19)25(32)31(17-27-24)14-11-29-9-12-30(13-10-29)21-4-2-3-18-5-7-26-15-20(18)21/h2-5,7,15,17H,6,8-14,16H2,1H3
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0.100n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM20608
PNG
(4-Hydroxytamoxifen | 4-Hydroxytamoxifen (9) | 4-[(...)
Show SMILES CC\C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-
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0.160n/an/an/an/an/an/an/an/a



SignalGene Inc.

Curated by ChEMBL


Assay Description
In vitro displacement of 0.5 nM [3H]17-beta-estradiol from human Estrogen receptor beta


J Med Chem 46: 1408-18 (2003)


Article DOI: 10.1021/jm020536q
BindingDB Entry DOI: 10.7270/Q20R9Q5J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Collagenase 3


(Homo sapiens (Human))
BDBM50305851
PNG
(CHEMBL596273 | trans-4-((5-(2-(3-methoxybenzylcarb...)
Show SMILES COc1cccc(CNC(=O)c2cc(cc(C)n2)-c2nnn(C[C@H]3CC[C@@H](CC3)C(O)=O)n2)c1 |r,wU:26.30,wD:23.23,(7.62,-43.42,;8.41,-44.75,;9.95,-44.72,;10.71,-43.37,;12.25,-43.35,;13.03,-44.67,;12.28,-46.01,;13.07,-47.34,;14.61,-47.32,;15.4,-48.64,;14.64,-49.98,;16.94,-48.62,;17.69,-47.28,;19.23,-47.26,;20.02,-48.58,;19.27,-49.92,;20.07,-51.25,;17.72,-49.95,;19.99,-45.92,;19.34,-44.51,;20.47,-43.47,;21.82,-44.22,;23.22,-43.58,;24.56,-44.32,;24.59,-45.86,;25.93,-46.61,;27.25,-45.82,;27.22,-44.27,;25.88,-43.53,;28.6,-46.57,;28.63,-48.1,;29.92,-45.77,;21.52,-45.73,;10.74,-46.04,)|
Show InChI InChI=1S/C24H28N6O4/c1-15-10-19(12-21(26-15)23(31)25-13-17-4-3-5-20(11-17)34-2)22-27-29-30(28-22)14-16-6-8-18(9-7-16)24(32)33/h3-5,10-12,16,18H,6-9,13-14H2,1-2H3,(H,25,31)(H,32,33)/t16-,18-
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0.160n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followe...


J Med Chem 59: 313-27 (2016)


BindingDB Entry DOI: 10.7270/Q20G3N0F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50175479
PNG
(7-methyl-3-[2-(4-quinolin-8-yl-piperazin-1-yl)-eth...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3cccc4cccnc34)c(=O)c21
Show InChI InChI=1S/C25H28N6OS/c1-28-9-7-19-21(16-28)33-24-22(19)25(32)31(17-27-24)15-12-29-10-13-30(14-11-29)20-6-2-4-18-5-3-8-26-23(18)20/h2-6,8,17H,7,9-16H2,1H3
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0.200n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Displacement of [35S]GTPgammaS from human recombinant 5HT1A receptor


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50142473
PNG
(CHEMBL3758194)
Show SMILES COc1cc(CNC(=O)c2cc(nc(C)n2)-c2nnn(C[C@H]3CO[C@@H](CO3)C(O)=O)n2)ccc1F |r|
Show InChI InChI=1/C21H22FN7O6/c1-11-24-15(19-26-28-29(27-19)8-13-9-35-18(10-34-13)21(31)32)6-16(25-11)20(30)23-7-12-3-4-14(22)17(5-12)33-2/h3-6,13,18H,7-10H2,1-2H3,(H,23,30)(H,31,32)/t13-,18-/s2
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0.200n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followe...


J Med Chem 59: 313-27 (2016)


BindingDB Entry DOI: 10.7270/Q20G3N0F
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM20608
PNG
(4-Hydroxytamoxifen | 4-Hydroxytamoxifen (9) | 4-[(...)
Show SMILES CC\C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-
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0.25n/an/an/an/an/an/an/an/a



SignalGene Inc.

Curated by ChEMBL


Assay Description
In vitro displacement of 0.5 nM [3H]17-beta-estradiol from human Estrogen receptor alpha


J Med Chem 46: 1408-18 (2003)


Article DOI: 10.1021/jm020536q
BindingDB Entry DOI: 10.7270/Q20R9Q5J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Collagenase 3


(Homo sapiens (Human))
BDBM50142443
PNG
(CHEMBL3758625)
Show SMILES COc1cccc(CNC(=O)c2cc(cc(C)n2)-c2nnn(C[C@H]3CC[C@@H](CC3)NS(C)(=O)=O)n2)c1 |r,wU:23.23,wD:26.30,(6.64,-9.72,;6.65,-8.49,;5.32,-7.71,;3.98,-8.48,;2.65,-7.7,;2.66,-6.16,;3.99,-5.4,;4,-3.86,;2.66,-3.08,;2.67,-1.54,;3.73,-.93,;1.33,-.77,;1.33,.77,;,1.54,;-1.33,.77,;-1.33,-.77,;-2.4,-1.39,;,-1.54,;,3.08,;1.24,3.97,;.77,5.43,;-.77,5.43,;-1.68,6.67,;-1.05,8.08,;-1.95,9.33,;-1.32,10.73,;.21,10.89,;1.11,9.64,;.48,8.24,;.84,12.3,;2.37,12.45,;3.09,11.45,;2.88,13.58,;3.6,12.58,;-1.25,3.96,;5.33,-6.17,)|
Show InChI InChI=1/C24H31N7O4S/c1-16-11-19(13-22(26-16)24(32)25-14-18-5-4-6-21(12-18)35-2)23-27-30-31(28-23)15-17-7-9-20(10-8-17)29-36(3,33)34/h4-6,11-13,17,20,29H,7-10,14-15H2,1-3H3,(H,25,32)/t17-,20-
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0.25n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followe...


J Med Chem 59: 313-27 (2016)


BindingDB Entry DOI: 10.7270/Q20G3N0F
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50091096
PNG
(5-Chloro-2-(2-dimethylaminomethyl-phenylsulfanyl)-...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(Cl)cc1N
Show InChI InChI=1S/C15H17ClN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3
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0.270n/an/an/an/an/an/an/an/a



Centre for Addiction and Mental Health

Curated by ChEMBL


Assay Description
In vitro binding affinity on cloned Serotonin transporter


J Med Chem 43: 3103-10 (2000)


BindingDB Entry DOI: 10.7270/Q2J67G4W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50175479
PNG
(7-methyl-3-[2-(4-quinolin-8-yl-piperazin-1-yl)-eth...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3cccc4cccnc34)c(=O)c21
Show InChI InChI=1S/C25H28N6OS/c1-28-9-7-19-21(16-28)33-24-22(19)25(32)31(17-27-24)15-12-29-10-13-30(14-11-29)20-6-2-4-18-5-3-8-26-23(18)20/h2-6,8,17H,7,9-16H2,1H3
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0.300n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50175484
PNG
(3-[2-(4-isoquinolin-8-yl-piperazin-1-yl)-ethyl]-7-...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3cccc4ccncc34)c(=O)c21
Show InChI InChI=1S/C25H28N6OS/c1-28-8-6-19-22(16-28)33-24-23(19)25(32)31(17-27-24)14-11-29-9-12-30(13-10-29)21-4-2-3-18-5-7-26-15-20(18)21/h2-5,7,15,17H,6,8-14,16H2,1H3
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0.300n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Displacement of [35S]GTPgammaS from human recombinant 5HT1A receptor


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50091098
PNG
(2-(2-Dimethylaminomethyl-phenylsulfanyl)-5-trifluo...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(cc1N)C(F)(F)F
Show InChI InChI=1S/C16H17F3N2S/c1-21(2)10-11-5-3-4-6-14(11)22-15-8-7-12(9-13(15)20)16(17,18)19/h3-9H,10,20H2,1-2H3
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0.330n/an/an/an/an/an/an/an/a



Centre for Addiction and Mental Health

Curated by ChEMBL


Assay Description
In vitro binding affinity on cloned Serotonin transporter


J Med Chem 43: 3103-10 (2000)


BindingDB Entry DOI: 10.7270/Q2J67G4W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50175485
PNG
(3-[2-(4-benzo[b]thiophen-7-yl-piperazin-1-yl)-ethy...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3cccc4ccsc34)c(=O)c21
Show InChI InChI=1S/C24H27N5OS2/c1-26-7-5-18-20(15-26)32-23-21(18)24(30)29(16-25-23)13-10-27-8-11-28(12-9-27)19-4-2-3-17-6-14-31-22(17)19/h2-4,6,14,16H,5,7-13,15H2,1H3
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0.400n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Displacement of [35S]GTPgammaS from human recombinant 5HT1A receptor


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50175485
PNG
(3-[2-(4-benzo[b]thiophen-7-yl-piperazin-1-yl)-ethy...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3cccc4ccsc34)c(=O)c21
Show InChI InChI=1S/C24H27N5OS2/c1-26-7-5-18-20(15-26)32-23-21(18)24(30)29(16-25-23)13-10-27-8-11-28(12-9-27)19-4-2-3-17-6-14-31-22(17)19/h2-4,6,14,16H,5,7-13,15H2,1H3
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0.400n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM20625
PNG
(4-[(3E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol | ...)
Show SMILES CC\C(=C(\CC)c1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+
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0.490n/an/an/an/an/an/an/an/a



SignalGene Inc.

Curated by ChEMBL


Assay Description
In vitro displacement of 0.5 nM [3H]17-beta-estradiol from human Estrogen receptor alpha


J Med Chem 46: 1408-18 (2003)


Article DOI: 10.1021/jm020536q
BindingDB Entry DOI: 10.7270/Q20R9Q5J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50175489
PNG
(7-methyl-3-[2-(4-naphthalen-1-yl-piperazin-1-yl)-e...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3cccc4ccccc34)c(=O)c21
Show InChI InChI=1S/C26H29N5OS/c1-28-10-9-21-23(17-28)33-25-24(21)26(32)31(18-27-25)16-13-29-11-14-30(15-12-29)22-8-4-6-19-5-2-3-7-20(19)22/h2-8,18H,9-17H2,1H3
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0.5n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50175477
PNG
(3-{2-[4-(2,3-dihydro-benzofuran-7-yl)-piperazin-1-...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3cccc4CCOc34)c(=O)c21
Show InChI InChI=1S/C24H29N5O2S/c1-26-7-5-18-20(15-26)32-23-21(18)24(30)29(16-25-23)13-10-27-8-11-28(12-9-27)19-4-2-3-17-6-14-31-22(17)19/h2-4,16H,5-15H2,1H3
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0.5n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50175467
PNG
(3-[2-(4-isoquinolin-1-yl-piperazin-1-yl)-ethyl]-7-...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3nccc4ccccc34)c(=O)c21
Show InChI InChI=1S/C25H28N6OS/c1-28-9-7-20-21(16-28)33-24-22(20)25(32)31(17-27-24)15-12-29-10-13-30(14-11-29)23-19-5-3-2-4-18(19)6-8-26-23/h2-6,8,17H,7,9-16H2,1H3
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0.5n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50175463
PNG
(3-{2-[4-(3-chloro-2-methoxy-phenyl)-piperazin-1-yl...)
Show SMILES COc1c(Cl)cccc1N1CCN(CCn2cnc3sc4CN(C)CCc4c3c2=O)CC1
Show InChI InChI=1S/C23H28ClN5O2S/c1-26-7-6-16-19(14-26)32-22-20(16)23(30)29(15-25-22)13-10-27-8-11-28(12-9-27)18-5-3-4-17(24)21(18)31-2/h3-5,15H,6-14H2,1-2H3
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0.5n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50175477
PNG
(3-{2-[4-(2,3-dihydro-benzofuran-7-yl)-piperazin-1-...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3cccc4CCOc34)c(=O)c21
Show InChI InChI=1S/C24H29N5O2S/c1-26-7-5-18-20(15-26)32-23-21(18)24(30)29(16-25-23)13-10-27-8-11-28(12-9-27)19-4-2-3-17-6-14-31-22(17)19/h2-4,16H,5-15H2,1H3
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0.600n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Displacement of [35S]GTPgammaS from human recombinant 5HT1A receptor


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM20625
PNG
(4-[(3E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol | ...)
Show SMILES CC\C(=C(\CC)c1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+
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0.630n/an/an/an/an/an/an/an/a



SignalGene Inc.

Curated by ChEMBL


Assay Description
In vitro displacement of 0.5 nM [3H]17-beta-estradiol from human Estrogen receptor beta


J Med Chem 46: 1408-18 (2003)


Article DOI: 10.1021/jm020536q
BindingDB Entry DOI: 10.7270/Q20R9Q5J
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50175486
PNG
(3-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-ethyl}-...)
Show SMILES COc1ccccc1N1CCN(CCn2cnc3sc4CN(C)CCc4c3c2=O)CC1
Show InChI InChI=1S/C23H29N5O2S/c1-25-8-7-17-20(15-25)31-22-21(17)23(29)28(16-24-22)14-11-26-9-12-27(13-10-26)18-5-3-4-6-19(18)30-2/h3-6,16H,7-15H2,1-2H3
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0.700n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Displacement of [35S]GTPgammaS from human recombinant 5HT1A receptor


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50175489
PNG
(7-methyl-3-[2-(4-naphthalen-1-yl-piperazin-1-yl)-e...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3cccc4ccccc34)c(=O)c21
Show InChI InChI=1S/C26H29N5OS/c1-28-10-9-21-23(17-28)33-25-24(21)26(32)31(18-27-25)16-13-29-11-14-30(15-12-29)22-8-4-6-19-5-2-3-7-20(19)22/h2-8,18H,9-17H2,1H3
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0.700n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Displacement of [35S]GTPgammaS from human recombinant 5HT1A receptor


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50175467
PNG
(3-[2-(4-isoquinolin-1-yl-piperazin-1-yl)-ethyl]-7-...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3nccc4ccccc34)c(=O)c21
Show InChI InChI=1S/C25H28N6OS/c1-28-9-7-20-21(16-28)33-24-22(20)25(32)31(17-27-24)15-12-29-10-13-30(14-11-29)23-19-5-3-2-4-18(19)6-8-26-23/h2-6,8,17H,7,9-16H2,1H3
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0.700n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Displacement of [35S]GTPgammaS from human recombinant 5HT1A receptor


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50175460
PNG
(3-{2-[4-(2-isopropoxy-phenyl)-piperazin-1-yl]-ethy...)
Show SMILES CC(C)Oc1ccccc1N1CCN(CCn2cnc3sc4CN(C)CCc4c3c2=O)CC1
Show InChI InChI=1S/C25H33N5O2S/c1-18(2)32-21-7-5-4-6-20(21)29-13-10-28(11-14-29)12-15-30-17-26-24-23(25(30)31)19-8-9-27(3)16-22(19)33-24/h4-7,17-18H,8-16H2,1-3H3
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0.700n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Displacement of [35S]GTPgammaS from human recombinant 5HT1A receptor


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50175473
PNG
(3-[2-(4-isoquinolin-5-yl-piperazin-1-yl)-ethyl]-7-...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3cccc4cnccc34)c(=O)c21
Show InChI InChI=1S/C25H28N6OS/c1-28-8-6-20-22(16-28)33-24-23(20)25(32)31(17-27-24)14-11-29-9-12-30(13-10-29)21-4-2-3-18-15-26-7-5-19(18)21/h2-5,7,15,17H,6,8-14,16H2,1H3
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0.900n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Displacement of [35S]GTPgammaS from human recombinant 5HT1A receptor


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50175473
PNG
(3-[2-(4-isoquinolin-5-yl-piperazin-1-yl)-ethyl]-7-...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3cccc4cnccc34)c(=O)c21
Show InChI InChI=1S/C25H28N6OS/c1-28-8-6-20-22(16-28)33-24-23(20)25(32)31(17-27-24)14-11-29-9-12-30(13-10-29)21-4-2-3-18-15-26-7-5-19(18)21/h2-5,7,15,17H,6,8-14,16H2,1H3
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0.900n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50175470
PNG
(7-methyl-3-{2-[4-(2-phenoxy-phenyl)-piperazin-1-yl...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3ccccc3Oc3ccccc3)c(=O)c21
Show InChI InChI=1S/C28H31N5O2S/c1-30-12-11-22-25(19-30)36-27-26(22)28(34)33(20-29-27)18-15-31-13-16-32(17-14-31)23-9-5-6-10-24(23)35-21-7-3-2-4-8-21/h2-10,20H,11-19H2,1H3
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0.900n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Displacement of [35S]GTPgammaS from human recombinant 5HT1A receptor


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50175465
PNG
(7-methyl-3-[2-(4-quinolin-4-yl-piperazin-1-yl)-eth...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3ccnc4ccccc34)c(=O)c21
Show InChI InChI=1S/C25H28N6OS/c1-28-9-7-19-22(16-28)33-24-23(19)25(32)31(17-27-24)15-12-29-10-13-30(14-11-29)21-6-8-26-20-5-3-2-4-18(20)21/h2-6,8,17H,7,9-16H2,1H3
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>1n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibitory activity against 5HT5A receptor


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50169743
PNG
((13S,17S)-13-Methyl-7-[9-(4,4,5,5,5-pentafluoro-pe...)
Show SMILES C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc1cc(O)ccc31 |r|
Show InChI InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1
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1.04n/an/an/an/an/an/an/an/a



SignalGene Inc.

Curated by ChEMBL


Assay Description
In vitro displacement of 0.5 nM [3H]17-beta-estradiol from human Estrogen receptor alpha


J Med Chem 46: 1408-18 (2003)


Article DOI: 10.1021/jm020536q
BindingDB Entry DOI: 10.7270/Q20R9Q5J
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50175471
PNG
(3-[2-(4-biphenyl-2-yl-piperazin-1-yl)-ethyl]-7-met...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3ccccc3-c3ccccc3)c(=O)c21
Show InChI InChI=1S/C28H31N5OS/c1-30-12-11-23-25(19-30)35-27-26(23)28(34)33(20-29-27)18-15-31-13-16-32(17-14-31)24-10-6-5-9-22(24)21-7-3-2-4-8-21/h2-10,20H,11-19H2,1H3
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1.10n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50091097
PNG
(3-Amino-4-(2-dimethylaminomethyl-phenylsulfanyl)-b...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(cc1N)C#N
Show InChI InChI=1S/C16H17N3S/c1-19(2)11-13-5-3-4-6-15(13)20-16-8-7-12(10-17)9-14(16)18/h3-9H,11,18H2,1-2H3
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1.10n/an/an/an/an/an/an/an/a



Centre for Addiction and Mental Health

Curated by ChEMBL


Assay Description
In vitro binding affinity on cloned Serotonin transporter


J Med Chem 43: 3103-10 (2000)


BindingDB Entry DOI: 10.7270/Q2J67G4W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50175470
PNG
(7-methyl-3-{2-[4-(2-phenoxy-phenyl)-piperazin-1-yl...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3ccccc3Oc3ccccc3)c(=O)c21
Show InChI InChI=1S/C28H31N5O2S/c1-30-12-11-22-25(19-30)36-27-26(22)28(34)33(20-29-27)18-15-31-13-16-32(17-14-31)23-9-5-6-10-24(23)35-21-7-3-2-4-8-21/h2-10,20H,11-19H2,1H3
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1.10n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50175461
PNG
(3-[2-(4-isoquinolin-4-yl-piperazin-1-yl)-ethyl]-7-...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3cncc4ccccc34)c(=O)c21
Show InChI InChI=1S/C25H28N6OS/c1-28-7-6-20-22(16-28)33-24-23(20)25(32)31(17-27-24)13-10-29-8-11-30(12-9-29)21-15-26-14-18-4-2-3-5-19(18)21/h2-5,14-15,17H,6-13,16H2,1H3
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1.18n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibitory activity against dopamine D3 receptor


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50175465
PNG
(7-methyl-3-[2-(4-quinolin-4-yl-piperazin-1-yl)-eth...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3ccnc4ccccc34)c(=O)c21
Show InChI InChI=1S/C25H28N6OS/c1-28-9-7-19-22(16-28)33-24-23(19)25(32)31(17-27-24)15-12-29-10-13-30(14-11-29)21-6-8-26-20-5-3-2-4-18(20)21/h2-6,8,17H,7,9-16H2,1H3
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1.20n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibitory activity against 5HT2A receptor


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50175464
PNG
(3-{2-[4-(2-benzyloxy-phenyl)-piperazin-1-yl]-ethyl...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3ccccc3OCc3ccccc3)c(=O)c21
Show InChI InChI=1S/C29H33N5O2S/c1-31-12-11-23-26(19-31)37-28-27(23)29(35)34(21-30-28)18-15-32-13-16-33(17-14-32)24-9-5-6-10-25(24)36-20-22-7-3-2-4-8-22/h2-10,21H,11-20H2,1H3
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1.20n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50175461
PNG
(3-[2-(4-isoquinolin-4-yl-piperazin-1-yl)-ethyl]-7-...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3cncc4ccccc34)c(=O)c21
Show InChI InChI=1S/C25H28N6OS/c1-28-7-6-20-22(16-28)33-24-23(20)25(32)31(17-27-24)13-10-29-8-11-30(12-9-29)21-15-26-14-18-4-2-3-5-19(18)21/h2-5,14-15,17H,6-13,16H2,1H3
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1.20n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibitory activity against dopamine D2(long) receptor


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50142269
PNG
(CHEMBL3759811)
Show SMILES COc1cc(CNC(=O)c2cc(cc(C)n2)-c2nnn(C[C@H]3CC[C@H](CO)CC3)n2)ccc1F |r,wU:21.21,wD:24.25,(7.72,-7.87,;6.65,-8.48,;5.32,-7.71,;5.33,-6.17,;3.99,-5.4,;4,-3.86,;2.66,-3.08,;2.67,-1.54,;3.73,-.93,;1.33,-.77,;1.33,.77,;,1.54,;-1.33,.77,;-1.33,-.77,;-2.4,-1.39,;,-1.54,;,3.08,;1.24,3.97,;.77,5.43,;-.77,5.43,;-1.68,6.67,;-1.05,8.08,;-1.95,9.33,;-1.32,10.73,;.21,10.89,;.84,12.3,;2.07,12.42,;1.11,9.64,;.48,8.24,;-1.25,3.96,;2.66,-6.16,;2.65,-7.7,;3.98,-8.48,;3.98,-9.71,)|
Show InChI InChI=1/C24H29FN6O3/c1-15-9-19(23-28-30-31(29-23)13-16-3-5-17(14-32)6-4-16)11-21(27-15)24(33)26-12-18-7-8-20(25)22(10-18)34-2/h7-11,16-17,32H,3-6,12-14H2,1-2H3,(H,26,33)/t16-,17-
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1.20n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followe...


J Med Chem 59: 313-27 (2016)


BindingDB Entry DOI: 10.7270/Q20G3N0F
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50175465
PNG
(7-methyl-3-[2-(4-quinolin-4-yl-piperazin-1-yl)-eth...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3ccnc4ccccc34)c(=O)c21
Show InChI InChI=1S/C25H28N6OS/c1-28-9-7-19-22(16-28)33-24-23(19)25(32)31(17-27-24)15-12-29-10-13-30(14-11-29)21-6-8-26-20-5-3-2-4-18(20)21/h2-6,8,17H,7,9-16H2,1H3
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1.30n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibitory activity against dopamine D3 receptor


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50169743
PNG
((13S,17S)-13-Methyl-7-[9-(4,4,5,5,5-pentafluoro-pe...)
Show SMILES C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc1cc(O)ccc31 |r|
Show InChI InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1
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1.39n/an/an/an/an/an/an/an/a



SignalGene Inc.

Curated by ChEMBL


Assay Description
In vitro displacement of 0.5 nM [3H]17-beta-estradiol from human Estrogen receptor beta


J Med Chem 46: 1408-18 (2003)


Article DOI: 10.1021/jm020536q
BindingDB Entry DOI: 10.7270/Q20R9Q5J
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50142440
PNG
(CHEMBL3759727)
Show SMILES COc1cccc(CNC(=O)c2cc(cc(C)n2)-c2nnn(C[C@H]3CC[C@H](CC3)NC(C)=O)n2)c1 |r,wD:26.30,23.23,(6.64,-9.72,;6.65,-8.49,;5.32,-7.71,;3.98,-8.48,;2.65,-7.7,;2.66,-6.16,;3.99,-5.4,;4,-3.86,;2.66,-3.08,;2.67,-1.54,;3.73,-.93,;1.33,-.77,;1.33,.77,;,1.54,;-1.33,.77,;-1.33,-.77,;-2.4,-1.39,;,-1.54,;,3.08,;1.24,3.97,;.77,5.43,;-.77,5.43,;-1.68,6.67,;-1.05,8.08,;.48,8.24,;1.11,9.64,;.21,10.89,;-1.32,10.73,;-1.95,9.33,;.84,12.3,;2.37,12.45,;3.09,11.45,;2.88,13.58,;-1.25,3.96,;5.33,-6.17,)|
Show InChI InChI=1/C25H31N7O3/c1-16-11-20(13-23(27-16)25(34)26-14-19-5-4-6-22(12-19)35-3)24-29-31-32(30-24)15-18-7-9-21(10-8-18)28-17(2)33/h4-6,11-13,18,21H,7-10,14-15H2,1-3H3,(H,26,34)(H,28,33)/t18-,21+
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1.40n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followe...


J Med Chem 59: 313-27 (2016)


BindingDB Entry DOI: 10.7270/Q20G3N0F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50175487
PNG
(2-{4-[2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-4H-pyri...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3ccccc3C#N)c(=O)c21
Show InChI InChI=1S/C23H26N6OS/c1-26-7-6-18-20(15-26)31-22-21(18)23(30)29(16-25-22)13-10-27-8-11-28(12-9-27)19-5-3-2-4-17(19)14-24/h2-5,16H,6-13,15H2,1H3
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1.40n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50175486
PNG
(3-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-ethyl}-...)
Show SMILES COc1ccccc1N1CCN(CCn2cnc3sc4CN(C)CCc4c3c2=O)CC1
Show InChI InChI=1S/C23H29N5O2S/c1-25-8-7-17-20(15-25)31-22-21(17)23(29)28(16-24-22)14-11-26-9-12-27(13-10-26)18-5-3-4-6-19(18)30-2/h3-6,16H,7-15H2,1-2H3
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1.40n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50175465
PNG
(7-methyl-3-[2-(4-quinolin-4-yl-piperazin-1-yl)-eth...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3ccnc4ccccc34)c(=O)c21
Show InChI InChI=1S/C25H28N6OS/c1-28-9-7-19-22(16-28)33-24-23(19)25(32)31(17-27-24)15-12-29-10-13-30(14-11-29)21-6-8-26-20-5-3-2-4-18(20)21/h2-6,8,17H,7,9-16H2,1H3
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1.46n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibitory activity against dopamine D2(long) receptor


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50142266
PNG
(CHEMBL3759468)
Show SMILES COc1cc(CNC(=O)c2cc(nc(C)n2)-c2nnn(C[C@H]3CO[C@H](CO)CO3)n2)ccc1F |r|
Show InChI InChI=1/C21H24FN7O5/c1-12-24-17(20-26-28-29(27-20)8-14-10-34-15(9-30)11-33-14)6-18(25-12)21(31)23-7-13-3-4-16(22)19(5-13)32-2/h3-6,14-15,30H,7-11H2,1-2H3,(H,23,31)/t14-,15+/s2
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1.5n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followe...


J Med Chem 59: 313-27 (2016)


BindingDB Entry DOI: 10.7270/Q20G3N0F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50175480
PNG
(7-methyl-3-[2-(4-quinolin-5-yl-piperazin-1-yl)-eth...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3cccc4ncccc34)c(=O)c21
Show InChI InChI=1S/C25H28N6OS/c1-28-9-7-19-22(16-28)33-24-23(19)25(32)31(17-27-24)15-12-29-10-13-30(14-11-29)21-6-2-5-20-18(21)4-3-8-26-20/h2-6,8,17H,7,9-16H2,1H3
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1.5n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Displacement of [35S]GTPgammaS from human recombinant 5HT1A receptor


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50292348
PNG
(CHEMBL501262 | bryostatin 10)
Show SMILES COC(=O)\C=C1\C[C@H]2C[C@]3(O)O[C@@H](C[C@H](OC(=O)C(C)(C)C)C3(C)C)C[C@@H](O)CC(=O)O[C@H](C[C@@H]3C\C(C[C@@](O)(O3)C(C)(C)\C=C\[C@@H](C1)O2)=C/C(=O)OC)[C@@H](C)O |r,t:46|
Show InChI InChI=1S/C42H64O15/c1-24(43)32-20-29-15-26(17-35(46)52-10)22-41(49,56-29)39(5,6)12-11-28-13-25(16-34(45)51-9)14-31(53-28)23-42(50)40(7,8)33(55-37(48)38(2,3)4)21-30(57-42)18-27(44)19-36(47)54-32/h11-12,16-17,24,27-33,43-44,49-50H,13-15,18-23H2,1-10H3/b12-11+,25-16+,26-17+/t24-,27-,28+,29+,30-,31+,32-,33+,41-,42+/m1/s1
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1.60n/an/an/an/an/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Displacement of [3H]PDBu form PKCalpha


J Nat Prod 59: 286-9 (1997)


Article DOI: 10.1021/np960100b
BindingDB Entry DOI: 10.7270/Q2FQ9WNK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16047
PNG
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1
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1.60n/an/an/an/an/an/an/an/a



University of Sharjah

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 by FRET assay


J Med Chem 52: 6484-8 (2009)


Article DOI: 10.1021/jm9008482
BindingDB Entry DOI: 10.7270/Q2765FC2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50175480
PNG
(7-methyl-3-[2-(4-quinolin-5-yl-piperazin-1-yl)-eth...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3cccc4ncccc34)c(=O)c21
Show InChI InChI=1S/C25H28N6OS/c1-28-9-7-19-22(16-28)33-24-23(19)25(32)31(17-27-24)15-12-29-10-13-30(14-11-29)21-6-2-5-20-18(21)4-3-8-26-20/h2-6,8,17H,7,9-16H2,1H3
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1.70n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50175474
PNG
(3-{2-[4-(2-chloro-phenyl)-piperazin-1-yl]-ethyl}-7...)
Show SMILES CN1CCc2c(C1)sc1ncn(CCN3CCN(CC3)c3ccccc3Cl)c(=O)c21
Show InChI InChI=1S/C22H26ClN5OS/c1-25-7-6-16-19(14-25)30-21-20(16)22(29)28(15-24-21)13-10-26-8-11-27(12-9-26)18-5-3-2-4-17(18)23/h2-5,15H,6-14H2,1H3
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1.70n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G-protein chimera Gqo5 in HEK293 cells by FLIPR


Bioorg Med Chem Lett 15: 5567-73 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.077
BindingDB Entry DOI: 10.7270/Q2CR5SX4
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50091095
PNG
(2-(2-Dimethylaminomethyl-phenylsulfanyl)-5-methoxy...)
Show SMILES COc1ccc(Sc2ccccc2CN(C)C)c(N)c1
Show InChI InChI=1S/C16H20N2OS/c1-18(2)11-12-6-4-5-7-15(12)20-16-9-8-13(19-3)10-14(16)17/h4-10H,11,17H2,1-3H3
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1.89n/an/an/an/an/an/an/an/a



Centre for Addiction and Mental Health

Curated by ChEMBL


Assay Description
In vitro binding affinity on cloned Serotonin transporter


J Med Chem 43: 3103-10 (2000)


BindingDB Entry DOI: 10.7270/Q2J67G4W
More data for this
Ligand-Target Pair
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