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Compile Data Set for Download or QSAR

Found 6554 hits with Last Name = 'zhang' and Initial = 'g'   
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
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50208446
PNG
(CHEMBL3884161)
Show SMILES Fc1ccc2c(noc2c1)C1CCN(CCCOc2ccc(=O)n(n2)-c2cc(Cl)ccc2Cl)CC1
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0.0100n/an/an/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analy...


Eur J Med Chem 124: 713-728 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.008
BindingDB Entry DOI: 10.7270/Q2SQ92C5
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50208470
PNG
(CHEMBL3885003)
Show SMILES Fc1ccc(cc1)C(=O)C1CCN(CCCOc2ccc(=O)n(n2)-c2ccc(Cl)c(Cl)c2)CC1
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0.0200n/an/an/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analy...


Eur J Med Chem 124: 713-728 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.008
BindingDB Entry DOI: 10.7270/Q2SQ92C5
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50001885
PNG
((risperidone)3-{2-[4-(6-Fluoro-benzo[d]isoxazol-3-...)
Show SMILES Cc1nc2CCCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12
Show InChI InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3
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0.180n/an/an/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting ana...


Eur J Med Chem 124: 713-728 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.008
BindingDB Entry DOI: 10.7270/Q2SQ92C5
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50448583
PNG
(CHEMBL3127491)
Show SMILES CC(C)CC(=O)Nc1cc(cc(c1)-c1ccc(cc1C(O)=O)C(N)=O)[C@@H]1C[C@](C)(c2ccccc2)c2cc(ccc2N1)C(N)=N |r|
Show InChI InChI=1S/C36H37N5O4/c1-20(2)13-32(42)40-26-15-23(27-11-9-22(34(39)43)17-28(27)35(44)45)14-24(16-26)31-19-36(3,25-7-5-4-6-8-25)29-18-21(33(37)38)10-12-30(29)41-31/h4-12,14-18,20,31,41H,13,19H2,1-3H3,(H3,37,38)(H2,39,43)(H,40,42)(H,44,45)/t31-,36+/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically


J Med Chem 57: 9915-32 (2014)


Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor XI


(Homo sapiens (Human))
BDBM50448581
PNG
(CHEMBL3127463)
Show SMILES CC(C)CC(=O)Nc1cc(cc(c1)-c1ccc(cc1C(O)=O)C(N)=O)C1CC(C)(c2ccccc2)c2cc(ccc2N1)C(N)=N
Show InChI InChI=1S/C36H37N5O4/c1-20(2)13-32(42)40-26-15-23(27-11-9-22(34(39)43)17-28(27)35(44)45)14-24(16-26)31-19-36(3,25-7-5-4-6-8-25)29-18-21(33(37)38)10-12-30(29)41-31/h4-12,14-18,20,31,41H,13,19H2,1-3H3,(H3,37,38)(H2,39,43)(H,40,42)(H,44,45)
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0.200n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis


J Med Chem 57: 955-69 (2014)


Article DOI: 10.1021/jm401670x
BindingDB Entry DOI: 10.7270/Q2G44RTQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50383163
PNG
(CHEMBL2031885)
Show SMILES C[C@@H]1CCCN1CCN1CCc2cc(ccc2C1=O)-c1ccc(cc1)C(=O)N1CCCC1 |r|
Show InChI InChI=1S/C27H33N3O2/c1-20-5-4-15-28(20)17-18-30-16-12-24-19-23(10-11-25(24)27(30)32)21-6-8-22(9-7-21)26(31)29-13-2-3-14-29/h6-11,19-20H,2-5,12-18H2,1H3/t20-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-alpha-methylhistamine from human H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting


J Med Chem 55: 2452-68 (2012)


Article DOI: 10.1021/jm300011d
BindingDB Entry DOI: 10.7270/Q2736RZR
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50208451
PNG
(CHEMBL3885471)
Show SMILES Fc1ccc2c(noc2c1)C1CCN(CCCOc2ccc(=O)n(n2)-c2cccc(Cl)c2Cl)CC1
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0.200n/an/an/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley rat striatum incubated for 30 mins by liquid scintillation counting analysi...


Eur J Med Chem 124: 713-728 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.008
BindingDB Entry DOI: 10.7270/Q2SQ92C5
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50334730
PNG
(3-(Naphthalen-1-ylsulfonyl)-5-(piperazin-1-ylmethy...)
Show SMILES O=S(=O)(c1n[nH]c2ccc(CN3CCNCC3)cc12)c1cccc2ccccc12
Show InChI InChI=1S/C22H22N4O2S/c27-29(28,21-7-3-5-17-4-1-2-6-18(17)21)22-19-14-16(8-9-20(19)24-25-22)15-26-12-10-23-11-13-26/h1-9,14,23H,10-13,15H2,(H,24,25)
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0.240n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells


Bioorg Med Chem 19: 650-62 (2011)


Article DOI: 10.1016/j.bmc.2010.10.033
BindingDB Entry DOI: 10.7270/Q29S1R9V
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50208447
PNG
(CHEMBL3883955)
Show SMILES Fc1ccc2c(noc2c1)C1CCN(CCCOc2ccc(=O)n(n2)-c2c(F)cccc2F)CC1 |(23.65,-6.56,;22.14,-6.23,;21.11,-7.37,;19.61,-7.04,;19.15,-5.58,;17.75,-4.96,;17.92,-3.43,;19.42,-3.11,;20.19,-4.45,;21.68,-4.77,;16.42,-5.72,;16.4,-7.26,;15.07,-8.02,;13.74,-7.24,;12.4,-8.01,;11.07,-7.23,;9.73,-8,;8.4,-7.22,;7.06,-7.99,;5.73,-7.21,;4.4,-7.99,;4.4,-9.53,;3.07,-10.3,;5.73,-10.29,;7.06,-9.53,;5.73,-11.83,;7.06,-12.6,;8.4,-11.82,;7.07,-14.14,;5.73,-14.91,;4.4,-14.14,;4.4,-12.6,;3.06,-11.83,;13.74,-5.71,;15.08,-4.94,)|
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0.300n/an/an/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting ana...


Eur J Med Chem 124: 713-728 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.008
BindingDB Entry DOI: 10.7270/Q2SQ92C5
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50383144
PNG
(CHEMBL2031864)
Show SMILES C[C@@H]1CCCN1CCN1CCc2cc(Oc3ccc(nc3)C#N)ccc2C1=O |r|
Show InChI InChI=1S/C22H24N4O2/c1-16-3-2-9-25(16)11-12-26-10-8-17-13-19(6-7-21(17)22(26)27)28-20-5-4-18(14-23)24-15-20/h4-7,13,15-16H,2-3,8-12H2,1H3/t16-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-alpha-methylhistamine from human H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting


J Med Chem 55: 2452-68 (2012)


Article DOI: 10.1021/jm300011d
BindingDB Entry DOI: 10.7270/Q2736RZR
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50300820
PNG
(CHEMBL565723 | N-(2-{3-[(3-Chlorophenyl)sulfonyl]-...)
Show SMILES CNCCn1cc(c2cccnc12)S(=O)(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C16H16ClN3O2S/c1-18-8-9-20-11-15(14-6-3-7-19-16(14)20)23(21,22)13-5-2-4-12(17)10-13/h2-7,10-11,18H,8-9H2,1H3
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0.300n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HeLa cells


Bioorg Med Chem 17: 5153-63 (2009)


Article DOI: 10.1016/j.bmc.2009.05.055
BindingDB Entry DOI: 10.7270/Q25T3KJS
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50448585
PNG
(CHEMBL3127489)
Show SMILES CCCC(=O)Nc1cc(cc(c1)-c1ccc(cc1C(O)=O)C(N)=O)[C@@H]1C[C@](C)(c2ccccc2)c2cc(ccc2N1)C(N)=N |r|
Show InChI InChI=1S/C35H35N5O4/c1-3-7-31(41)39-25-15-22(26-12-10-21(33(38)42)17-27(26)34(43)44)14-23(16-25)30-19-35(2,24-8-5-4-6-9-24)28-18-20(32(36)37)11-13-29(28)40-30/h4-6,8-18,30,40H,3,7,19H2,1-2H3,(H3,36,37)(H2,38,42)(H,39,41)(H,43,44)/t30-,35+/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis


J Med Chem 57: 955-69 (2014)


Article DOI: 10.1021/jm401670x
BindingDB Entry DOI: 10.7270/Q2G44RTQ
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50159192
PNG
(4-Iodo-N-[3-((R)-1-methyl-pyrrolidin-2-ylmethyl)-1...)
Show SMILES CN1CCCC1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccc(I)cc3)cc12
Show InChI InChI=1S/C20H22IN3O2S/c1-24-10-2-3-17(24)11-14-13-22-20-9-6-16(12-19(14)20)23-27(25,26)18-7-4-15(21)5-8-18/h4-9,12-13,17,22-23H,2-3,10-11H2,1H3
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0.300n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells


J Med Chem 48: 353-6 (2005)


Article DOI: 10.1021/jm049243i
BindingDB Entry DOI: 10.7270/Q27W6D00
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50032873
PNG
(CHEMBL3355684)
Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(F)[nH]1)-c1ccc2c(N)n[nH]c2c1 |r,wU:12.14,wD:9.7,18.17,(38,-31.47,;39.32,-32.23,;39.32,-33.76,;40.64,-31.46,;41.96,-32.23,;40.64,-29.94,;41.95,-30.68,;15.71,-45.09,;16.47,-43.75,;18.01,-43.75,;18.79,-45.09,;20.33,-45.09,;21.09,-43.75,;20.33,-42.42,;18.79,-42.42,;22.63,-43.75,;23.41,-45.09,;23.41,-42.42,;24.95,-42.42,;25.71,-43.75,;27.25,-43.75,;28.03,-42.42,;29.57,-42.42,;30.33,-43.75,;29.57,-45.09,;28.03,-45.09,;25.71,-41.09,;25.09,-39.68,;26.23,-38.65,;27.56,-39.42,;28.97,-38.79,;27.24,-40.93,;26.07,-37.12,;27.32,-36.22,;27.16,-34.69,;25.75,-34.05,;25.27,-32.59,;26.18,-31.34,;23.73,-32.59,;23.25,-34.05,;24.5,-34.96,;24.66,-36.49,)|
Show InChI InChI=1/C26H30FN7O.C2HF3O2/c27-23-22(18-10-11-19-20(13-18)33-34-24(19)29)31-25(32-23)21(12-15-4-2-1-3-5-15)30-26(35)17-8-6-16(14-28)7-9-17;3-2(4,5)1(6)7/h1-5,10-11,13,16-17,21H,6-9,12,14,28H2,(H,30,35)(H,31,32)(H3,29,33,34);(H,6,7)/t16-,17-,21-;/s2
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0.300n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically


J Med Chem 57: 9915-32 (2014)


Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50032874
PNG
(CHEMBL3355683)
Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(Cl)[nH]1)-c1ccc2c(N)n[nH]c2c1 |r,wU:12.14,wD:9.7,18.17,(34.53,-30.97,;35.85,-31.73,;35.85,-33.26,;37.17,-30.97,;38.49,-31.73,;37.17,-29.44,;38.49,-30.19,;15.69,-45.08,;16.46,-43.74,;18,-43.74,;18.77,-45.08,;20.31,-45.08,;21.08,-43.74,;20.31,-42.42,;18.77,-42.42,;22.62,-43.74,;23.39,-45.08,;23.39,-42.42,;24.93,-42.42,;25.7,-43.74,;27.24,-43.74,;28.01,-42.42,;29.55,-42.42,;30.32,-43.74,;29.55,-45.08,;28.01,-45.08,;25.7,-41.08,;25.07,-39.67,;26.21,-38.64,;27.55,-39.42,;28.96,-38.78,;27.23,-40.92,;26.05,-37.11,;27.3,-36.21,;27.14,-34.68,;25.73,-34.05,;25.26,-32.58,;26.16,-31.33,;23.72,-32.58,;23.24,-34.05,;24.49,-34.96,;24.65,-36.49,)|
Show InChI InChI=1/C26H30ClN7O.C2HF3O2/c27-23-22(18-10-11-19-20(13-18)33-34-24(19)29)31-25(32-23)21(12-15-4-2-1-3-5-15)30-26(35)17-8-6-16(14-28)7-9-17;3-2(4,5)1(6)7/h1-5,10-11,13,16-17,21H,6-9,12,14,28H2,(H,30,35)(H,31,32)(H3,29,33,34);(H,6,7)/t16-,17-,21-;/s2
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0.300n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically


J Med Chem 57: 9915-32 (2014)


Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50063581
PNG
(CHEMBL3398612)
Show SMILES NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(Cl)[nH]1)-c1ccc2c(N)n[nH]c2c1 |r,wU:5.8,wD:2.1,11.11,(25.62,-40.59,;26.39,-39.26,;27.93,-39.26,;28.7,-40.59,;30.24,-40.59,;31.01,-39.26,;30.24,-37.93,;28.7,-37.93,;32.55,-39.26,;33.32,-40.59,;33.32,-37.93,;34.86,-37.93,;35.63,-39.26,;37.17,-39.26,;37.94,-37.93,;39.48,-37.93,;40.25,-39.26,;39.48,-40.59,;37.94,-40.59,;35.63,-36.59,;35.01,-35.19,;36.14,-34.15,;37.48,-34.93,;38.89,-34.3,;37.16,-36.43,;35.98,-32.62,;37.23,-31.72,;37.07,-30.19,;35.66,-29.56,;35.19,-28.09,;36.09,-26.85,;33.65,-28.09,;33.17,-29.56,;34.42,-30.47,;34.58,-32,)|
Show InChI InChI=1/C26H30ClN7O/c27-23-22(18-10-11-19-20(13-18)33-34-24(19)29)31-25(32-23)21(12-15-4-2-1-3-5-15)30-26(35)17-8-6-16(14-28)7-9-17/h1-5,10-11,13,16-17,21H,6-9,12,14,28H2,(H,30,35)(H,31,32)(H3,29,33,34)/t16-,17-,21-/s2
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0.310n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a at 25 degC


Bioorg Med Chem Lett 25: 1635-42 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.028
BindingDB Entry DOI: 10.7270/Q2319XJN
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50448582
PNG
(CHEMBL3127370)
Show SMILES CC1(CC(Nc2ccc(cc12)C(N)=N)c1cccc(c1)-c1ccc(cc1C(O)=O)C(N)=O)c1ccccc1
Show InChI InChI=1S/C31H28N4O3/c1-31(22-8-3-2-4-9-22)17-27(35-26-13-11-20(28(32)33)16-25(26)31)19-7-5-6-18(14-19)23-12-10-21(29(34)36)15-24(23)30(37)38/h2-16,27,35H,17H2,1H3,(H3,32,33)(H2,34,36)(H,37,38)
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0.390n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis


J Med Chem 57: 955-69 (2014)


Article DOI: 10.1021/jm401670x
BindingDB Entry DOI: 10.7270/Q2G44RTQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50158032
PNG
(1-(2-Chloro-benzenesulfonyl)-3-(1,2,3,6-tetrahydro...)
Show SMILES Clc1ccccc1S(=O)(=O)n1cc(C2=CCNCC2)c2ccccc12 |t:14|
Show InChI InChI=1S/C19H17ClN2O2S/c20-17-6-2-4-8-19(17)25(23,24)22-13-16(14-9-11-21-12-10-14)15-5-1-3-7-18(15)22/h1-9,13,21H,10-12H2
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0.400n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity against cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells using [3H]-LSD


Bioorg Med Chem Lett 15: 379-83 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.064
BindingDB Entry DOI: 10.7270/Q20G3JNQ
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50208441
PNG
(CHEMBL3885254)
Show SMILES Fc1ccc2c(noc2c1)C1CCN(CCCOc2ccc(=O)n(n2)-c2ccc(Cl)cc2Cl)CC1
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0.400n/an/an/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting ana...


Eur J Med Chem 124: 713-728 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.008
BindingDB Entry DOI: 10.7270/Q2SQ92C5
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM34145
PNG
(pyrrolidinylindole, (R)-5b)
Show SMILES [H][C@]1(Cc2c[nH]c3ccc(NS(=O)(=O)c4ccc(cc4)C(F)(F)F)cc23)CCCN1C |r|
Show InChI InChI=1S/C21H22F3N3O2S/c1-27-10-2-3-17(27)11-14-13-25-20-9-6-16(12-19(14)20)26-30(28,29)18-7-4-15(5-8-18)21(22,23)24/h4-9,12-13,17,25-26H,2-3,10-11H2,1H3/t17-/m1/s1
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0.400n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells


J Med Chem 48: 353-6 (2005)


Article DOI: 10.1021/jm049243i
BindingDB Entry DOI: 10.7270/Q27W6D00
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50354216
PNG
(CHEMBL1836004)
Show SMILES Cc1nc2ccccc2n1-c1ccc(cc1)C(=O)N1CC[C@@H](C1)N1CCCC1 |r|
Show InChI InChI=1S/C23H26N4O/c1-17-24-21-6-2-3-7-22(21)27(17)19-10-8-18(9-11-19)23(28)26-15-12-20(16-26)25-13-4-5-14-25/h2-3,6-11,20H,4-5,12-16H2,1H3/t20-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-alpha-methylhistamine from human H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting


J Med Chem 55: 2452-68 (2012)


Article DOI: 10.1021/jm300011d
BindingDB Entry DOI: 10.7270/Q2736RZR
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50208441
PNG
(CHEMBL3885254)
Show SMILES Fc1ccc2c(noc2c1)C1CCN(CCCOc2ccc(=O)n(n2)-c2ccc(Cl)cc2Cl)CC1
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0.400n/an/an/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley rat striatum incubated for 30 mins by liquid scintillation counting analysi...


Eur J Med Chem 124: 713-728 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.008
BindingDB Entry DOI: 10.7270/Q2SQ92C5
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50354216
PNG
(CHEMBL1836004)
Show SMILES Cc1nc2ccccc2n1-c1ccc(cc1)C(=O)N1CC[C@@H](C1)N1CCCC1 |r|
Show InChI InChI=1S/C23H26N4O/c1-17-24-21-6-2-3-7-22(21)27(17)19-10-8-18(9-11-19)23(28)26-15-12-20(16-26)25-13-4-5-14-25/h2-3,6-11,20H,4-5,12-16H2,1H3/t20-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)alpha-methylhistamine from human histamine H3 receptor expressed in human HEK293T cells


Bioorg Med Chem Lett 21: 5957-60 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.061
BindingDB Entry DOI: 10.7270/Q2QN6753
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50058163
PNG
(Butyl-[2,5-dimethyl-7-(2,4,6-trimethyl-phenyl)-7H-...)
Show SMILES CCCCN(CC)c1nc(C)nc2n(cc(C)c12)-c1c(C)cc(C)cc1C |(-10.62,2.69,;-9.29,3.46,;-7.95,2.7,;-6.62,3.48,;-5.28,2.71,;-3.95,3.49,;-3.96,5.03,;-5.27,1.17,;-6.6,.4,;-6.6,-1.14,;-7.94,-1.91,;-5.27,-1.91,;-3.92,-1.14,;-2.44,-1.61,;-1.54,-.35,;-2.46,.9,;-1.99,2.37,;-3.93,.41,;-1.96,-3.07,;-2.99,-4.22,;-4.49,-3.91,;-2.5,-5.68,;-.99,-5.99,;-.51,-7.46,;.03,-4.83,;-.46,-3.38,;.56,-2.22,)|
Show InChI InChI=1S/C23H32N4/c1-8-10-11-26(9-2)22-20-18(6)14-27(23(20)25-19(7)24-22)21-16(4)12-15(3)13-17(21)5/h12-14H,8-11H2,1-7H3
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0.400n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceuticals Research Institute

Curated by PDSP Ki Database




J Pharmacol Exp Ther 305: 57-69 (2003)


Article DOI: 10.1124/jpet.102.046128
BindingDB Entry DOI: 10.7270/Q20K273G
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50159187
PNG
(3-Chloro-N-[3-((R)-1-methyl-pyrrolidin-2-ylmethyl)...)
Show SMILES CN1CCCC1Cc1c[nH]c2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc12
Show InChI InChI=1S/C20H22ClN3O2S/c1-24-9-3-5-17(24)10-14-13-22-20-8-7-16(12-19(14)20)23-27(25,26)18-6-2-4-15(21)11-18/h2,4,6-8,11-13,17,22-23H,3,5,9-10H2,1H3
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0.400n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HeLa cells


J Med Chem 48: 353-6 (2005)


Article DOI: 10.1021/jm049243i
BindingDB Entry DOI: 10.7270/Q27W6D00
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50087713
PNG
((1-Ethyl-propyl)-[3-(4-methoxy-2-methyl-phenyl)-2,...)
Show SMILES CCC(CC)Nc1cc(C)nc2c(c(C)nn12)-c1ccc(OC)cc1C |(-4.03,1.25,;-2.68,.48,;-1.35,1.27,;-1.37,2.81,;-2.86,3.21,;-.02,.5,;-.02,-1.04,;-1.34,-1.81,;-1.34,-3.35,;-2.66,-4.12,;,-4.12,;1.33,-3.35,;2.8,-3.8,;3.7,-2.55,;5.24,-2.53,;2.77,-1.32,;1.33,-1.81,;3.3,-5.26,;2.28,-6.39,;2.77,-7.87,;4.28,-8.16,;4.78,-9.63,;3.76,-10.79,;5.3,-7,;4.79,-5.55,;5.82,-4.4,)|
Show InChI InChI=1S/C21H28N4O/c1-7-16(8-2)23-19-12-14(4)22-21-20(15(5)24-25(19)21)18-10-9-17(26-6)11-13(18)3/h9-12,16,23H,7-8H2,1-6H3
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0.400n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceuticals Research Institute

Curated by PDSP Ki Database




J Pharmacol Exp Ther 305: 57-69 (2003)


Article DOI: 10.1124/jpet.102.046128
BindingDB Entry DOI: 10.7270/Q20K273G
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50017721
PNG
(1-Methyl-4-(5H-dibenzo(a,d)cycloheptenylidene)pipe...)
Show SMILES [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2ccccc2-[#6]=[#6]-c2ccccc-12 |c:16|
Show InChI InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3
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0.460n/an/an/an/an/an/an/an/a



National Institute of Biological Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at 5HT2A receptor


J Med Chem 55: 5749-59 (2012)


Article DOI: 10.1021/jm300338m
BindingDB Entry DOI: 10.7270/Q2FQ9XQW
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM28574
PNG
(1-sulfonylindazole, 6c | 3-amino-N-[1-(naphthalene...)
Show SMILES NCCC(=O)Nc1ccc2cnn(c2c1)S(=O)(=O)c1cccc2ccccc12
Show InChI InChI=1S/C20H18N4O3S/c21-11-10-20(25)23-16-9-8-15-13-22-24(18(15)12-16)28(26,27)19-7-3-5-14-4-1-2-6-17(14)19/h1-9,12-13H,10-11,21H2,(H,23,25)
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0.5 -52.6n/an/an/an/an/a7.422



Wyeth Research



Assay Description
Competition experiments were performed in the presence radioligand with membrane protein (obtained from cells expressing the receptor) and test compo...


Bioorg Med Chem Lett 19: 2413-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.071
BindingDB Entry DOI: 10.7270/Q28K77CF
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50208451
PNG
(CHEMBL3885471)
Show SMILES Fc1ccc2c(noc2c1)C1CCN(CCCOc2ccc(=O)n(n2)-c2cccc(Cl)c2Cl)CC1
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0.5n/an/an/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting ana...


Eur J Med Chem 124: 713-728 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.008
BindingDB Entry DOI: 10.7270/Q2SQ92C5
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50208447
PNG
(CHEMBL3883955)
Show SMILES Fc1ccc2c(noc2c1)C1CCN(CCCOc2ccc(=O)n(n2)-c2c(F)cccc2F)CC1 |(23.65,-6.56,;22.14,-6.23,;21.11,-7.37,;19.61,-7.04,;19.15,-5.58,;17.75,-4.96,;17.92,-3.43,;19.42,-3.11,;20.19,-4.45,;21.68,-4.77,;16.42,-5.72,;16.4,-7.26,;15.07,-8.02,;13.74,-7.24,;12.4,-8.01,;11.07,-7.23,;9.73,-8,;8.4,-7.22,;7.06,-7.99,;5.73,-7.21,;4.4,-7.99,;4.4,-9.53,;3.07,-10.3,;5.73,-10.29,;7.06,-9.53,;5.73,-11.83,;7.06,-12.6,;8.4,-11.82,;7.07,-14.14,;5.73,-14.91,;4.4,-14.14,;4.4,-12.6,;3.06,-11.83,;13.74,-5.71,;15.08,-4.94,)|
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0.5n/an/an/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley rat striatum incubated for 30 mins by liquid scintillation counting analysi...


Eur J Med Chem 124: 713-728 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.008
BindingDB Entry DOI: 10.7270/Q2SQ92C5
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50208442
PNG
(CHEMBL3884733)
Show SMILES Fc1ccc(c(F)c1)-n1nc(OCCCN2CCC(CC2)c2noc3cc(F)ccc23)ccc1=O
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0.5n/an/an/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting ana...


Eur J Med Chem 124: 713-728 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.008
BindingDB Entry DOI: 10.7270/Q2SQ92C5
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50208447
PNG
(CHEMBL3883955)
Show SMILES Fc1ccc2c(noc2c1)C1CCN(CCCOc2ccc(=O)n(n2)-c2c(F)cccc2F)CC1 |(23.65,-6.56,;22.14,-6.23,;21.11,-7.37,;19.61,-7.04,;19.15,-5.58,;17.75,-4.96,;17.92,-3.43,;19.42,-3.11,;20.19,-4.45,;21.68,-4.77,;16.42,-5.72,;16.4,-7.26,;15.07,-8.02,;13.74,-7.24,;12.4,-8.01,;11.07,-7.23,;9.73,-8,;8.4,-7.22,;7.06,-7.99,;5.73,-7.21,;4.4,-7.99,;4.4,-9.53,;3.07,-10.3,;5.73,-10.29,;7.06,-9.53,;5.73,-11.83,;7.06,-12.6,;8.4,-11.82,;7.07,-14.14,;5.73,-14.91,;4.4,-14.14,;4.4,-12.6,;3.06,-11.83,;13.74,-5.71,;15.08,-4.94,)|
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0.5n/an/an/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]lysergic acid diethylamide from human recombinant 5-HT6 receptor expressed in CHO cell membranes for 30 mins by liquid scintillat...


Eur J Med Chem 124: 713-728 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.008
BindingDB Entry DOI: 10.7270/Q2SQ92C5
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50448583
PNG
(CHEMBL3127491)
Show SMILES CC(C)CC(=O)Nc1cc(cc(c1)-c1ccc(cc1C(O)=O)C(N)=O)[C@@H]1C[C@](C)(c2ccccc2)c2cc(ccc2N1)C(N)=N |r|
Show InChI InChI=1S/C36H37N5O4/c1-20(2)13-32(42)40-26-15-23(27-11-9-22(34(39)43)17-28(27)35(44)45)14-24(16-26)31-19-36(3,25-7-5-4-6-8-25)29-18-21(33(37)38)10-12-30(29)41-31/h4-12,14-18,20,31,41H,13,19H2,1-3H3,(H3,37,38)(H2,39,43)(H,40,42)(H,44,45)/t31-,36+/m0/s1
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0.590n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis


J Med Chem 57: 955-69 (2014)


Article DOI: 10.1021/jm401670x
BindingDB Entry DOI: 10.7270/Q2G44RTQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50334734
PNG
(3-(Naphthalen-2-ylsulfonyl)-N-(piperidin-4-yl)-1H-...)
Show SMILES O=S(=O)(c1n[nH]c2ccc(NC3CCNCC3)cc12)c1ccc2ccccc2c1
Show InChI InChI=1S/C22H22N4O2S/c27-29(28,19-7-5-15-3-1-2-4-16(15)13-19)22-20-14-18(6-8-21(20)25-26-22)24-17-9-11-23-12-10-17/h1-8,13-14,17,23-24H,9-12H2,(H,25,26)
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0.600n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells


Bioorg Med Chem 19: 650-62 (2011)


Article DOI: 10.1016/j.bmc.2010.10.033
BindingDB Entry DOI: 10.7270/Q29S1R9V
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50383142
PNG
(CHEMBL2031862)
Show SMILES C[C@@H]1CCCN1CCN1CCc2cc(Oc3ccc(cc3)C#N)ccc2C1=O |r|
Show InChI InChI=1S/C23H25N3O2/c1-17-3-2-11-25(17)13-14-26-12-10-19-15-21(8-9-22(19)23(26)27)28-20-6-4-18(16-24)5-7-20/h4-9,15,17H,2-3,10-14H2,1H3/t17-/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-alpha-methylhistamine from human H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting


J Med Chem 55: 2452-68 (2012)


Article DOI: 10.1021/jm300011d
BindingDB Entry DOI: 10.7270/Q2736RZR
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50448588
PNG
(CHEMBL3127486)
Show SMILES C[C@@]1(C[C@H](Nc2ccc(cc12)C(N)=N)c1cc(N)cc(c1)-c1ccc(cc1C(O)=O)C(N)=O)c1ccccc1 |r|
Show InChI InChI=1S/C31H29N5O3/c1-31(21-5-3-2-4-6-21)16-27(36-26-10-8-17(28(33)34)15-25(26)31)20-11-19(12-22(32)13-20)23-9-7-18(29(35)37)14-24(23)30(38)39/h2-15,27,36H,16,32H2,1H3,(H3,33,34)(H2,35,37)(H,38,39)/t27-,31+/m0/s1
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0.640n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis


J Med Chem 57: 955-69 (2014)


Article DOI: 10.1021/jm401670x
BindingDB Entry DOI: 10.7270/Q2G44RTQ
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50448586
PNG
(CHEMBL3127488)
Show SMILES CCC(=O)Nc1cc(cc(c1)-c1ccc(cc1C(O)=O)C(N)=O)[C@@H]1C[C@](C)(c2ccccc2)c2cc(ccc2N1)C(N)=N |r|
Show InChI InChI=1S/C34H33N5O4/c1-3-30(40)38-24-14-21(25-11-9-20(32(37)41)16-26(25)33(42)43)13-22(15-24)29-18-34(2,23-7-5-4-6-8-23)27-17-19(31(35)36)10-12-28(27)39-29/h4-17,29,39H,3,18H2,1-2H3,(H3,35,36)(H2,37,41)(H,38,40)(H,42,43)/t29-,34+/m0/s1
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0.690n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis


J Med Chem 57: 955-69 (2014)


Article DOI: 10.1021/jm401670x
BindingDB Entry DOI: 10.7270/Q2G44RTQ
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50217922
PNG
(3-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfon...)
Show SMILES CCN1CCCC(C1)n1cc(c2cccnc12)S(=O)(=O)C1N2C=CSC2N=C1Cl |c:25,30|
Show InChI InChI=1S/C19H22ClN5O2S2/c1-2-23-8-4-5-13(11-23)25-12-15(14-6-3-7-21-17(14)25)29(26,27)18-16(20)22-19-24(18)9-10-28-19/h3,6-7,9-10,12-13,18-19H,2,4-5,8,11H2,1H3
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0.700n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells


Bioorg Med Chem 15: 6208-26 (2007)


Article DOI: 10.1016/j.bmc.2007.06.024
BindingDB Entry DOI: 10.7270/Q2HT2P2G
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50217902
PNG
(3-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfon...)
Show SMILES ClC1=NC2SC=CN2C1S(=O)(=O)c1cn(C2CCCNC2)c2ncccc12 |c:5,t:1|
Show InChI InChI=1S/C17H18ClN5O2S2/c18-14-16(22-7-8-26-17(22)21-14)27(24,25)13-10-23(11-3-1-5-19-9-11)15-12(13)4-2-6-20-15/h2,4,6-8,10-11,16-17,19H,1,3,5,9H2
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0.700n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells


Bioorg Med Chem 15: 6208-26 (2007)


Article DOI: 10.1016/j.bmc.2007.06.024
BindingDB Entry DOI: 10.7270/Q2HT2P2G
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50208446
PNG
(CHEMBL3884161)
Show SMILES Fc1ccc2c(noc2c1)C1CCN(CCCOc2ccc(=O)n(n2)-c2cc(Cl)ccc2Cl)CC1
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0.700n/an/an/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting ana...


Eur J Med Chem 124: 713-728 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.008
BindingDB Entry DOI: 10.7270/Q2SQ92C5
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))
BDBM50193709
PNG
(CHEMBL3911017)
Show SMILES Cc1noc(C)c1-c1cc(Cl)c2CCN(Cc3c(C)cc(C)[nH]c3=O)C(=O)c2c1Cl |(59.06,-26.01,;58.74,-27.52,;59.77,-28.66,;59,-30,;57.5,-29.68,;56.35,-30.71,;57.33,-28.15,;55.99,-27.38,;54.66,-28.14,;53.34,-27.37,;52.01,-28.14,;53.35,-25.85,;52.02,-25.09,;52.02,-23.55,;53.35,-22.77,;53.35,-21.23,;52.02,-20.46,;52.02,-18.92,;53.36,-18.16,;50.7,-18.15,;49.36,-18.92,;48.03,-18.14,;49.35,-20.46,;50.69,-21.24,;50.69,-22.78,;54.68,-23.55,;56.01,-22.79,;54.68,-25.09,;55.99,-25.86,;57.33,-25.09,)|
Show InChI InChI=1S/C22H21Cl2N3O3/c1-10-7-11(2)25-21(28)16(10)9-27-6-5-14-17(23)8-15(20(24)19(14)22(27)29)18-12(3)26-30-13(18)4/h7-8H,5-6,9H2,1-4H3,(H,25,28)
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0.700n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild-type EZH2 (unknown origin) expressed in baculovirus infected SF9 cells co-expressing SUZ12/EED/RbAp48 complex using HeLa cells der...


J Med Chem 59: 8306-25 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00515
BindingDB Entry DOI: 10.7270/Q2J1053B
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50334731
PNG
(CHEMBL1642851 | [3-(Naphthalen-1-sulfonyl)-1H-inda...)
Show SMILES O=S(=O)(c1n[nH]c2ccc(NC3CCNCC3)cc12)c1cccc2ccccc12
Show InChI InChI=1S/C22H22N4O2S/c27-29(28,21-7-3-5-15-4-1-2-6-18(15)21)22-19-14-17(8-9-20(19)25-26-22)24-16-10-12-23-13-11-16/h1-9,14,16,23-24H,10-13H2,(H,25,26)
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0.700n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells


Bioorg Med Chem 19: 650-62 (2011)


Article DOI: 10.1016/j.bmc.2010.10.033
BindingDB Entry DOI: 10.7270/Q29S1R9V
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50009386
PNG
(CHEMBL3233867)
Show SMILES C(CCN1CCC(CC1)c1nc2ccccc2o1)COCC1Oc2ccccc2OC1c1ccccc1
Show InChI InChI=1S/C31H34N2O4/c1-2-10-23(11-3-1)30-29(35-27-14-6-7-15-28(27)36-30)22-34-21-9-8-18-33-19-16-24(17-20-33)31-32-25-12-4-5-13-26(25)37-31/h1-7,10-15,24,29-30H,8-9,16-22H2
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0.710n/an/an/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]-ketanserin from rat cerebral cortex 5-HT2A receptor after 30 mins by liquid scintillation counting


Bioorg Med Chem Lett 24: 1766-70 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.031
BindingDB Entry DOI: 10.7270/Q2JH3NQ5
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50448584
PNG
(CHEMBL3127490)
Show SMILES C[C@@]1(C[C@H](Nc2ccc(cc12)C(N)=N)c1cc(NC(=O)C2CC2)cc(c1)-c1ccc(cc1C(O)=O)C(N)=O)c1ccccc1 |r|
Show InChI InChI=1S/C35H33N5O4/c1-35(24-5-3-2-4-6-24)18-30(40-29-12-10-20(31(36)37)17-28(29)35)23-13-22(14-25(15-23)39-33(42)19-7-8-19)26-11-9-21(32(38)41)16-27(26)34(43)44/h2-6,9-17,19,30,40H,7-8,18H2,1H3,(H3,36,37)(H2,38,41)(H,39,42)(H,43,44)/t30-,35+/m0/s1
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0.720n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis


J Med Chem 57: 955-69 (2014)


Article DOI: 10.1021/jm401670x
BindingDB Entry DOI: 10.7270/Q2G44RTQ
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50009388
PNG
(CHEMBL3233869)
Show SMILES C(CCOCC1Oc2ccccc2OC1c1ccccc1)CCN1CCC(CC1)c1nc2ccccc2o1
Show InChI InChI=1S/C32H36N2O4/c1-3-11-24(12-4-1)31-30(36-28-15-7-8-16-29(28)37-31)23-35-22-10-2-9-19-34-20-17-25(18-21-34)32-33-26-13-5-6-14-27(26)38-32/h1,3-8,11-16,25,30-31H,2,9-10,17-23H2
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0.740n/an/an/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]-ketanserin from rat cerebral cortex 5-HT2A receptor after 30 mins by liquid scintillation counting


Bioorg Med Chem Lett 24: 1766-70 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.031
BindingDB Entry DOI: 10.7270/Q2JH3NQ5
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50005708
PNG
(CHEMBL3235459)
Show SMILES CC1CCN(CCCOc2ccc3CCC(=O)N(Cc4ccc(F)cc4)c3c2)CC1
Show InChI InChI=1S/C25H31FN2O2/c1-19-11-14-27(15-12-19)13-2-16-30-23-9-5-21-6-10-25(29)28(24(21)17-23)18-20-3-7-22(26)8-4-20/h3-5,7-9,17,19H,2,6,10-16,18H2,1H3
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0.770n/an/an/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin Hartley guinea pig membrane after 180 mins by liquid scintillation counting anal...


Eur J Med Chem 79: 216-30 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.019
BindingDB Entry DOI: 10.7270/Q20003MX
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50383167
PNG
(CHEMBL2031741)
Show SMILES O=C1N(CCN2CCCC2)CCc2cc(ccc12)-n1cnc2ccccc12
Show InChI InChI=1S/C22H24N4O/c27-22-19-8-7-18(26-16-23-20-5-1-2-6-21(20)26)15-17(19)9-12-25(22)14-13-24-10-3-4-11-24/h1-2,5-8,15-16H,3-4,9-14H2
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0.800n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-alpha-methylhistamine from human H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting


J Med Chem 55: 2452-68 (2012)


Article DOI: 10.1021/jm300011d
BindingDB Entry DOI: 10.7270/Q2736RZR
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50217909
PNG
(3-(6-chloro-imidazo[2,1-b]thiazole-5-sulfonyl)-1-(...)
Show SMILES CN1CCC(C1)n1cc(c2cccnc12)S(=O)(=O)C1N2C=CSC2N=C1Cl |c:23,28|
Show InChI InChI=1S/C17H18ClN5O2S2/c1-21-6-4-11(9-21)23-10-13(12-3-2-5-19-15(12)23)27(24,25)16-14(18)20-17-22(16)7-8-26-17/h2-3,5,7-8,10-11,16-17H,4,6,9H2,1H3
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0.800n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from cloned human 5HT6 expressed in HeLa cells


Bioorg Med Chem 15: 6208-26 (2007)


Article DOI: 10.1016/j.bmc.2007.06.024
BindingDB Entry DOI: 10.7270/Q2HT2P2G
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50383138
PNG
(CHEMBL2031762)
Show SMILES C[C@@H]1CCCN1CCN1CCc2cc(ccc2C1=O)-c1ccc(cc1)C#N |r|
Show InChI InChI=1S/C23H25N3O/c1-17-3-2-11-25(17)13-14-26-12-10-21-15-20(8-9-22(21)23(26)27)19-6-4-18(16-24)5-7-19/h4-9,15,17H,2-3,10-14H2,1H3/t17-/m1/s1
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0.800n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-alpha-methylhistamine from human H3 receptor expressed in HEK293T cells after 120 mins by scintillation counting


J Med Chem 55: 2452-68 (2012)


Article DOI: 10.1021/jm300011d
BindingDB Entry DOI: 10.7270/Q2736RZR
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50334754
PNG
(CHEMBL1642883 | N-(Piperidin-4-yl)-3-(m-tolylsulfo...)
Show SMILES Cc1cccc(c1)S(=O)(=O)c1n[nH]c2ccc(NC3CCNCC3)cc12
Show InChI InChI=1S/C19H22N4O2S/c1-13-3-2-4-16(11-13)26(24,25)19-17-12-15(5-6-18(17)22-23-19)21-14-7-9-20-10-8-14/h2-6,11-12,14,20-21H,7-10H2,1H3,(H,22,23)
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0.800n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from cloned human 5-HT6 receptor expressed in human HeLa cells


Bioorg Med Chem 19: 650-62 (2011)


Article DOI: 10.1016/j.bmc.2010.10.033
BindingDB Entry DOI: 10.7270/Q29S1R9V
More data for this
Ligand-Target Pair
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