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Compile Data Set for Download or QSAR

Found 618 hits with Last Name = 'blass' and Initial = 'b'   
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
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50393023
PNG
(CHEMBL2152688)
Show SMILES CS(=O)(=O)N[C@@H](Cc1cnc[nH]1)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1 |r|
Show InChI InChI=1S/C24H22FN5O4S/c1-35(32,33)30-22(13-18-14-26-15-27-18)24(31)29-23-4-2-3-21(28-23)16-5-9-19(10-6-16)34-20-11-7-17(25)8-12-20/h2-12,14-15,22,30H,13H2,1H3,(H,26,27)(H,28,29,31)/t22-/m0/s1
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19n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Blockade of Nav1.7 by electrophysiological patch clamp assay


ACS Med Chem Lett 3: 695-696 (2012)


Article DOI: 10.1021/ml300194f
BindingDB Entry DOI: 10.7270/Q2J967G4
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50393021
PNG
(CHEMBL2152686)
Show SMILES CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1 |r|
Show InChI InChI=1S/C25H22FN5O3/c1-16(32)29-23(13-19-14-27-15-28-19)25(33)31-24-4-2-3-22(30-24)17-5-9-20(10-6-17)34-21-11-7-18(26)8-12-21/h2-12,14-15,23H,13H2,1H3,(H,27,28)(H,29,32)(H,30,31,33)/t23-/m0/s1
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25n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Blockade of Nav1.7 by electrophysiological patch clamp assay


ACS Med Chem Lett 3: 695-696 (2012)


Article DOI: 10.1021/ml300194f
BindingDB Entry DOI: 10.7270/Q2J967G4
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50393018
PNG
(CHEMBL2152683 | US9656959, Example 7)
Show SMILES CC(C)C[C@H](NC(=O)c1ccccn1)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1 |r|
Show InChI InChI=1S/C29H27FN4O3/c1-19(2)18-26(33-28(35)25-6-3-4-17-31-25)29(36)34-27-8-5-7-24(32-27)20-9-13-22(14-10-20)37-23-15-11-21(30)12-16-23/h3-17,19,26H,18H2,1-2H3,(H,33,35)(H,32,34,36)/t26-/m0/s1
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59n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Blockade of Nav1.7 by electrophysiological patch clamp assay


ACS Med Chem Lett 3: 695-696 (2012)


Article DOI: 10.1021/ml300194f
BindingDB Entry DOI: 10.7270/Q2J967G4
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50393020
PNG
(CHEMBL2152685 | US9656959, Example 13)
Show SMILES CC(C)C[C@H](NC(=O)NC(C)(C)C)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1 |r|
Show InChI InChI=1S/C28H33FN4O3/c1-18(2)17-24(31-27(35)33-28(3,4)5)26(34)32-25-8-6-7-23(30-25)19-9-13-21(14-10-19)36-22-15-11-20(29)12-16-22/h6-16,18,24H,17H2,1-5H3,(H,30,32,34)(H2,31,33,35)/t24-/m0/s1
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75n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Blockade of Nav1.7 by electrophysiological patch clamp assay


ACS Med Chem Lett 3: 695-696 (2012)


Article DOI: 10.1021/ml300194f
BindingDB Entry DOI: 10.7270/Q2J967G4
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50393025
PNG
(CHEMBL2152690 | US9656959, Example 60)
Show SMILES OC[C@H](NC(=O)CO)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1 |r|
Show InChI InChI=1S/C22H20FN3O5/c23-15-6-10-17(11-7-15)31-16-8-4-14(5-9-16)18-2-1-3-20(24-18)26-22(30)19(12-27)25-21(29)13-28/h1-11,19,27-28H,12-13H2,(H,25,29)(H,24,26,30)/t19-/m0/s1
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113n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Blockade of Nav1.7 by electrophysiological patch clamp assay


ACS Med Chem Lett 3: 695-696 (2012)


Article DOI: 10.1021/ml300194f
BindingDB Entry DOI: 10.7270/Q2J967G4
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50393017
PNG
(CHEMBL2152682 | US9656959, Example 4)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1 |r|
Show InChI InChI=1S/C28H24FN3O3/c1-19(33)30-26(18-20-6-3-2-4-7-20)28(34)32-27-9-5-8-25(31-27)21-10-14-23(15-11-21)35-24-16-12-22(29)13-17-24/h2-17,26H,18H2,1H3,(H,30,33)(H,31,32,34)/t26-/m0/s1
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130n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Blockade of Nav1.7 by electrophysiological patch clamp assay


ACS Med Chem Lett 3: 695-696 (2012)


Article DOI: 10.1021/ml300194f
BindingDB Entry DOI: 10.7270/Q2J967G4
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50393026
PNG
(CHEMBL2152691 | US9656959, Example 72)
Show SMILES OCC(O)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C20H17FN2O4/c21-14-6-10-16(11-7-14)27-15-8-4-13(5-9-15)17-2-1-3-19(22-17)23-20(26)18(25)12-24/h1-11,18,24-25H,12H2,(H,22,23,26)
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143n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Blockade of Nav1.7 by electrophysiological patch clamp assay


ACS Med Chem Lett 3: 695-696 (2012)


Article DOI: 10.1021/ml300194f
BindingDB Entry DOI: 10.7270/Q2J967G4
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50393016
PNG
(CHEMBL2152681 | US9656959, Example 3)
Show SMILES CC(C)C[C@H](NC(C)=O)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1 |r|
Show InChI InChI=1S/C25H26FN3O3/c1-16(2)15-23(27-17(3)30)25(31)29-24-6-4-5-22(28-24)18-7-11-20(12-8-18)32-21-13-9-19(26)10-14-21/h4-14,16,23H,15H2,1-3H3,(H,27,30)(H,28,29,31)/t23-/m0/s1
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194n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Blockade of Nav1.7 by electrophysiological patch clamp assay


ACS Med Chem Lett 3: 695-696 (2012)


Article DOI: 10.1021/ml300194f
BindingDB Entry DOI: 10.7270/Q2J967G4
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50393024
PNG
(CHEMBL2152689 | US9656959, Example 54)
Show SMILES OC[C@H](NC(=O)c1ccccn1)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1 |r|
Show InChI InChI=1S/C26H21FN4O4/c27-18-9-13-20(14-10-18)35-19-11-7-17(8-12-19)21-5-3-6-24(29-21)31-26(34)23(16-32)30-25(33)22-4-1-2-15-28-22/h1-15,23,32H,16H2,(H,30,33)(H,29,31,34)/t23-/m0/s1
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195n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Blockade of Nav1.7 by electrophysiological patch clamp assay


ACS Med Chem Lett 3: 695-696 (2012)


Article DOI: 10.1021/ml300194f
BindingDB Entry DOI: 10.7270/Q2J967G4
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50393022
PNG
(CHEMBL2152687)
Show SMILES Fc1ccc(Oc2ccc(cc2)-c2cccc(NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)C3CC3)n2)cc1 |r|
Show InChI InChI=1S/C27H24FN5O3/c28-19-8-12-22(13-9-19)36-21-10-6-17(7-11-21)23-2-1-3-25(31-23)33-27(35)24(14-20-15-29-16-30-20)32-26(34)18-4-5-18/h1-3,6-13,15-16,18,24H,4-5,14H2,(H,29,30)(H,32,34)(H,31,33,35)/t24-/m0/s1
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206n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Blockade of Nav1.7 by electrophysiological patch clamp assay


ACS Med Chem Lett 3: 695-696 (2012)


Article DOI: 10.1021/ml300194f
BindingDB Entry DOI: 10.7270/Q2J967G4
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50393019
PNG
(CHEMBL2152684 | US9656959, Example 12)
Show SMILES CC(C)C[C@H](NC(N)=O)C(=O)Nc1cccc(n1)-c1ccc(Oc2ccc(F)cc2)cc1 |r|
Show InChI InChI=1S/C24H25FN4O3/c1-15(2)14-21(28-24(26)31)23(30)29-22-5-3-4-20(27-22)16-6-10-18(11-7-16)32-19-12-8-17(25)9-13-19/h3-13,15,21H,14H2,1-2H3,(H3,26,28,31)(H,27,29,30)/t21-/m0/s1
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257n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Blockade of Nav1.7 by electrophysiological patch clamp assay


ACS Med Chem Lett 3: 695-696 (2012)


Article DOI: 10.1021/ml300194f
BindingDB Entry DOI: 10.7270/Q2J967G4
More data for this
Ligand-Target Pair
Cytochrome P450-C17 (CYP17A1)


(Bos taurus (Bovine))
BDBM330390
PNG
(US9725436, Entry 9)
Show SMILES NC(=N)N1CCN(CC1)c1ccc(\C=C\c2cc(Cl)cc(c2)-c2ccncc2)cc1
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US Patent
n/an/a 0.0170n/an/an/an/an/an/a



CORTENDO AB (PUBL)

US Patent




US Patent US9725436 (2017)


BindingDB Entry DOI: 10.7270/Q2KD211N
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50156203
PNG
(CHEMBL3781299)
Show SMILES COc1ccc(cc1N1CCN(C)CC1)S(=O)(=O)NCCc1cccc2ccc(Br)cc12
Show InChI InChI=1S/C24H28BrN3O3S/c1-27-12-14-28(15-13-27)23-17-21(8-9-24(23)31-2)32(29,30)26-11-10-19-5-3-4-18-6-7-20(25)16-22(18)19/h3-9,16-17,26H,10-15H2,1-2H3
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n/an/a 0.170n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5-HT6 receptor expressed in CHO cell membranes after 120 mins by liquid scintillation counting method


ACS Med Chem Lett 7: 12-4 (2016)


BindingDB Entry DOI: 10.7270/Q2Z89F8F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50393099
PNG
(CHEMBL2152914)
Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)-c2cncc(c2)C#CC)CC1 |r,wD:5.5,2.1,c:20,t:16,(7.86,-1.04,;7.1,.3,;5.56,.32,;4.8,1.65,;3.26,1.67,;2.49,.34,;1.59,-.92,;.12,-.45,;-1.22,-1.23,;-2.56,-.46,;-2.55,1.09,;-1.22,1.86,;.11,1.1,;1.57,1.58,;.66,2.82,;1.55,4.07,;1.05,5.53,;3.02,3.61,;4.26,4.53,;3.03,2.07,;-3.88,1.86,;-3.88,3.4,;-5.21,4.17,;-6.55,3.4,;-6.54,1.85,;-5.21,1.09,;-7.87,1.08,;-9.22,.32,;-10.56,-.44,;3.25,-1,;4.78,-1,)|
Show InChI InChI=1S/C26H28N4O/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26/h6-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H2,27,30)/t22-,25-,26?
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n/an/a 0.280n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE by secreted APPbeta release assay


ACS Med Chem Lett 3: 875-876 (2012)


Article DOI: 10.1021/ml300324q
BindingDB Entry DOI: 10.7270/Q2VM4DC0
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50156201
PNG
(CHEMBL3781323)
Show SMILES COc1ccc(cc1N1CCN(C)CC1)S(=O)(=O)NCCc1cccc2ccc(F)cc12
Show InChI InChI=1S/C24H28FN3O3S/c1-27-12-14-28(15-13-27)23-17-21(8-9-24(23)31-2)32(29,30)26-11-10-19-5-3-4-18-6-7-20(25)16-22(18)19/h3-9,16-17,26H,10-15H2,1-2H3
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n/an/a 0.280n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5-HT6 receptor expressed in CHO cell membranes after 120 mins by liquid scintillation counting method


ACS Med Chem Lett 7: 12-4 (2016)


BindingDB Entry DOI: 10.7270/Q2Z89F8F
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50156209
PNG
(CHEMBL3780579)
Show SMILES COc1ccc(cc1N1CCN(C)CC1)S(=O)(=O)NCC(C)(C)c1cccc2ccc(Br)cc12
Show InChI InChI=1S/C26H32BrN3O3S/c1-26(2,23-7-5-6-19-8-9-20(27)16-22(19)23)18-28-34(31,32)21-10-11-25(33-4)24(17-21)30-14-12-29(3)13-15-30/h5-11,16-17,28H,12-15,18H2,1-4H3
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n/an/a 0.310n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5-HT6 receptor expressed in CHO cell membranes after 120 mins by liquid scintillation counting method


ACS Med Chem Lett 7: 12-4 (2016)


BindingDB Entry DOI: 10.7270/Q2Z89F8F
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50156226
PNG
(CHEMBL3781452)
Show SMILES COc1ccc(cc1N1CCN(C)CC1)S(=O)(=O)NCCc1ccc(F)c2ccccc12
Show InChI InChI=1S/C24H28FN3O3S/c1-27-13-15-28(16-14-27)23-17-19(8-10-24(23)31-2)32(29,30)26-12-11-18-7-9-22(25)21-6-4-3-5-20(18)21/h3-10,17,26H,11-16H2,1-2H3
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n/an/a 0.460n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5-HT6 receptor expressed in CHO cell membranes after 120 mins by liquid scintillation counting method


ACS Med Chem Lett 7: 12-4 (2016)


BindingDB Entry DOI: 10.7270/Q2Z89F8F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50393095
PNG
(CHEMBL2152910 | US9346827, 14)
Show SMILES NC1=N[C@@]2(COCC1)c1cc(ccc1Oc1cnc(cc21)-c1ccnc(F)c1)-c1cccnc1F |r,t:1|
Show InChI InChI=1S/C26H19F2N5O2/c27-23-11-16(5-8-30-23)20-12-19-22(13-32-20)35-21-4-3-15(17-2-1-7-31-25(17)28)10-18(21)26(19)14-34-9-6-24(29)33-26/h1-5,7-8,10-13H,6,9,14H2,(H2,29,33)/t26-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by FRET assay


ACS Med Chem Lett 3: 873-874 (2012)


Article DOI: 10.1021/ml300323y
BindingDB Entry DOI: 10.7270/Q20C4WVW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50393096
PNG
(CHEMBL2152911 | US9346827, 15)
Show SMILES CC(C)(C)COc1cc(F)c2Oc3ccc(cc3[C@@]3(COCCC(N)=N3)c2c1)-c1cccnc1F |r,c:25|
Show InChI InChI=1S/C27H27F2N3O3/c1-26(2,3)14-34-17-12-20-24(21(28)13-17)35-22-7-6-16(18-5-4-9-31-25(18)29)11-19(22)27(20)15-33-10-8-23(30)32-27/h4-7,9,11-13H,8,10,14-15H2,1-3H3,(H2,30,32)/t27-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by FRET assay


ACS Med Chem Lett 3: 873-874 (2012)


Article DOI: 10.1021/ml300323y
BindingDB Entry DOI: 10.7270/Q20C4WVW
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50156199
PNG
(CHEMBL3779904)
Show SMILES COc1ccc2cccc(CCNS(=O)(=O)c3ccc(OC)c(c3)N3CCN(C)CC3)c2c1
Show InChI InChI=1S/C25H31N3O4S/c1-27-13-15-28(16-14-27)24-18-22(9-10-25(24)32-3)33(29,30)26-12-11-20-6-4-5-19-7-8-21(31-2)17-23(19)20/h4-10,17-18,26H,11-16H2,1-3H3
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Temple University

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5-HT6 receptor expressed in CHO cell membranes after 120 mins by liquid scintillation counting method


ACS Med Chem Lett 7: 12-4 (2016)


BindingDB Entry DOI: 10.7270/Q2Z89F8F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50393102
PNG
(CHEMBL2152917 | US8865911, 20t | US8865911, 20t Is...)
Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCC(C)C)cc3C22N=C(C)C(N)=N2)CC1 |r,wD:5.5,2.1,c:25,t:21,(5.46,-10.89,;4.7,-9.55,;3.16,-9.54,;2.4,-8.2,;.86,-8.18,;.08,-9.52,;-.81,-10.77,;-2.28,-10.3,;-3.62,-11.08,;-4.96,-10.31,;-4.96,-8.77,;-6.29,-8,;-7.62,-8.76,;-8.95,-7.99,;-10.29,-8.76,;-8.95,-6.45,;-3.63,-7.99,;-2.29,-8.76,;-.83,-8.27,;-1.74,-7.04,;-.86,-5.78,;-1.35,-4.32,;.62,-6.24,;1.85,-5.32,;.63,-7.78,;.85,-10.85,;2.38,-10.86,)|
Show InChI InChI=1S/C22H31N3O2/c1-14(2)13-27-18-6-5-16-12-21(9-7-17(26-4)8-10-21)22(19(16)11-18)24-15(3)20(23)25-22/h5-6,11,14,17H,7-10,12-13H2,1-4H3,(H2,23,25)/t17-,21-,22?
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n/an/a 0.560n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE by secreted APPbeta release assay


ACS Med Chem Lett 3: 875-876 (2012)


Article DOI: 10.1021/ml300324q
BindingDB Entry DOI: 10.7270/Q2VM4DC0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50393107
PNG
(CHEMBL2152921)
Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)-c2cc(Cl)c(F)c(c2)C#N)CC1 |r,wD:5.5,2.1,c:20,t:16,(46.94,-22.47,;46.18,-21.13,;44.64,-21.12,;43.87,-19.78,;42.33,-19.76,;41.56,-21.1,;40.66,-22.35,;39.19,-21.88,;37.85,-22.66,;36.52,-21.89,;36.52,-20.35,;37.85,-19.58,;39.19,-20.34,;40.65,-19.85,;39.74,-18.62,;40.62,-17.36,;40.13,-15.9,;42.1,-17.82,;43.33,-16.91,;42.11,-19.36,;35.19,-19.58,;33.87,-20.35,;32.53,-19.58,;31.2,-20.36,;32.53,-18.04,;31.19,-17.27,;33.86,-17.27,;35.19,-18.04,;33.85,-15.73,;33.85,-14.19,;42.33,-22.43,;43.86,-22.44,)|
Show InChI InChI=1S/C25H24ClFN4O/c1-14-23(29)31-25(30-14)20-10-15(17-9-18(13-28)22(27)21(26)11-17)3-4-16(20)12-24(25)7-5-19(32-2)6-8-24/h3-4,9-11,19H,5-8,12H2,1-2H3,(H2,29,31)/t19-,24-,25?
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n/an/a 0.590n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE by secreted APPbeta release assay


ACS Med Chem Lett 3: 875-876 (2012)


Article DOI: 10.1021/ml300324q
BindingDB Entry DOI: 10.7270/Q2VM4DC0
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50088162
PNG
(CHEMBL3427228 | US9365511, 4)
Show SMILES CCOC(=O)COCc1ccc(cc1)-c1ccc(CCN2CCC[C@H]2C)cc1 |r|
Show InChI InChI=1/C24H31NO3/c1-3-28-24(26)18-27-17-21-8-12-23(13-9-21)22-10-6-20(7-11-22)14-16-25-15-4-5-19(25)2/h6-13,19H,3-5,14-18H2,1-2H3/t19-/s2
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n/an/a 0.670n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Modulation of human histamine H3 receptor expressed in HEK293 cells assessed as change in forskolin-stimulated cAMP level after 1 hr by HTRF assay


ACS Med Chem Lett 6: 235-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00002
BindingDB Entry DOI: 10.7270/Q2PN97B5
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50156200
PNG
(CHEMBL3780274)
Show SMILES COc1ccc(cc1N1CCNCC1)S(=O)(=O)NCCc1cccc2ccc(F)cc12
Show InChI InChI=1S/C23H26FN3O3S/c1-30-23-8-7-20(16-22(23)27-13-11-25-12-14-27)31(28,29)26-10-9-18-4-2-3-17-5-6-19(24)15-21(17)18/h2-8,15-16,25-26H,9-14H2,1H3
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n/an/a 0.690n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5-HT6 receptor expressed in CHO cell membranes after 120 mins by liquid scintillation counting method


ACS Med Chem Lett 7: 12-4 (2016)


BindingDB Entry DOI: 10.7270/Q2Z89F8F
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50393100
PNG
(CHEMBL2152915)
Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)-c2cc(Cl)cc(c2)C#N)CC1 |r,wD:5.5,2.1,c:20,t:16,(26.92,-.87,;26.16,.47,;24.62,.49,;23.85,1.82,;22.31,1.84,;21.54,.51,;20.64,-.74,;19.17,-.28,;17.83,-1.06,;16.5,-.28,;16.5,1.26,;17.83,2.03,;19.17,1.27,;20.63,1.75,;19.72,2.99,;20.6,4.25,;20.11,5.7,;22.08,3.78,;23.31,4.7,;22.09,2.24,;15.17,2.03,;15.17,3.57,;13.84,4.34,;13.84,5.88,;12.51,3.57,;12.51,2.02,;13.85,1.26,;11.18,1.25,;9.84,.49,;22.31,-.83,;23.84,-.83,)|
Show InChI InChI=1S/C25H25ClN4O/c1-15-23(28)30-25(29-15)22-12-17(19-9-16(14-27)10-20(26)11-19)3-4-18(22)13-24(25)7-5-21(31-2)6-8-24/h3-4,9-12,21H,5-8,13H2,1-2H3,(H2,28,30)/t21-,24-,25?
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n/an/a 0.720n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE by secreted APPbeta release assay


ACS Med Chem Lett 3: 875-876 (2012)


Article DOI: 10.1021/ml300324q
BindingDB Entry DOI: 10.7270/Q2VM4DC0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50393107
PNG
(CHEMBL2152921)
Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)-c2cc(Cl)c(F)c(c2)C#N)CC1 |r,wD:5.5,2.1,c:20,t:16,(46.94,-22.47,;46.18,-21.13,;44.64,-21.12,;43.87,-19.78,;42.33,-19.76,;41.56,-21.1,;40.66,-22.35,;39.19,-21.88,;37.85,-22.66,;36.52,-21.89,;36.52,-20.35,;37.85,-19.58,;39.19,-20.34,;40.65,-19.85,;39.74,-18.62,;40.62,-17.36,;40.13,-15.9,;42.1,-17.82,;43.33,-16.91,;42.11,-19.36,;35.19,-19.58,;33.87,-20.35,;32.53,-19.58,;31.2,-20.36,;32.53,-18.04,;31.19,-17.27,;33.86,-17.27,;35.19,-18.04,;33.85,-15.73,;33.85,-14.19,;42.33,-22.43,;43.86,-22.44,)|
Show InChI InChI=1S/C25H24ClFN4O/c1-14-23(29)31-25(30-14)20-10-15(17-9-18(13-28)22(27)21(26)11-17)3-4-16(20)12-24(25)7-5-19(32-2)6-8-24/h3-4,9-11,19H,5-8,12H2,1-2H3,(H2,29,31)/t19-,24-,25?
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n/an/a 0.720n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE by TR-FRET assay


ACS Med Chem Lett 3: 875-876 (2012)


Article DOI: 10.1021/ml300324q
BindingDB Entry DOI: 10.7270/Q2VM4DC0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50393104
PNG
(CHEMBL2152918)
Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)-c2cncc(Br)c2)CC1 |r,wD:5.5,2.1,c:20,t:16,(44.87,-11.75,;44.11,-10.41,;42.57,-10.39,;41.81,-9.06,;40.27,-9.04,;39.5,-10.37,;38.6,-11.63,;37.13,-11.16,;35.79,-11.94,;34.46,-11.17,;34.46,-9.62,;35.79,-8.85,;37.12,-9.61,;38.59,-9.13,;37.67,-7.89,;38.56,-6.64,;38.07,-5.18,;40.04,-7.1,;41.27,-6.18,;40.05,-8.64,;33.13,-8.85,;33.13,-7.31,;31.8,-6.54,;30.47,-7.31,;30.47,-8.86,;29.14,-9.63,;31.8,-9.62,;40.26,-11.71,;41.8,-11.71,)|
Show InChI InChI=1S/C23H25BrN4O/c1-14-21(25)28-23(27-14)20-10-15(17-9-18(24)13-26-12-17)3-4-16(20)11-22(23)7-5-19(29-2)6-8-22/h3-4,9-10,12-13,19H,5-8,11H2,1-2H3,(H2,25,28)/t19-,22-,23?
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n/an/a 0.720n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE by secreted APPbeta release assay


ACS Med Chem Lett 3: 875-876 (2012)


Article DOI: 10.1021/ml300324q
BindingDB Entry DOI: 10.7270/Q2VM4DC0
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM50203332
PNG
(CHEMBL3913908)
Show SMILES CCS(=O)(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 |r|
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n/an/a 0.730n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP17 (unknown origin) overexpressed in human AD293 cells using [21-3H]17alpha-hydroxyl-pregenolone as substrate preincubat...


Bioorg Med Chem Lett 26: 5825-5829 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.016
BindingDB Entry DOI: 10.7270/Q2X63PW4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50393106
PNG
(CHEMBL2152920)
Show SMILES CCC#Cc1cncc(c1)-c1ccc2C[C@@]3(CC[C@@H](CC3)OC)C3(N=C(C)C(N)=N3)c2c1 |r,wD:15.15,18.22,c:30,t:26,(8.12,-19.34,;9.45,-20.12,;10.79,-19.37,;12.13,-18.61,;13.46,-17.83,;13.46,-16.29,;14.79,-15.52,;16.12,-16.29,;16.12,-17.83,;14.79,-18.6,;17.45,-18.6,;17.45,-20.14,;18.78,-20.91,;20.12,-20.13,;21.59,-20.6,;22.49,-19.35,;23.26,-18.01,;24.8,-18.03,;25.56,-19.37,;24.79,-20.69,;23.25,-20.68,;27.1,-19.38,;27.86,-20.72,;21.58,-18.1,;20.66,-16.87,;21.55,-15.61,;21.06,-14.15,;23.03,-16.07,;24.26,-15.16,;23.04,-17.61,;20.11,-18.59,;18.78,-17.83,)|
Show InChI InChI=1S/C27H30N4O/c1-4-5-6-19-13-22(17-29-16-19)20-7-8-21-15-26(11-9-23(32-3)10-12-26)27(24(21)14-20)30-18(2)25(28)31-27/h7-8,13-14,16-17,23H,4,9-12,15H2,1-3H3,(H2,28,31)/t23-,26-,27?
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n/an/a 0.760n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE by secreted APPbeta release assay


ACS Med Chem Lett 3: 875-876 (2012)


Article DOI: 10.1021/ml300324q
BindingDB Entry DOI: 10.7270/Q2VM4DC0
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50088061
PNG
(CHEMBL3427242 | US9365511, 37)
Show SMILES C[C@@H]1CCCN1CCc1ccc(cc1)-c1ccc(Cc2nnn[nH]2)cc1 |r|
Show InChI InChI=1/C21H25N5/c1-16-3-2-13-26(16)14-12-17-4-8-19(9-5-17)20-10-6-18(7-11-20)15-21-22-24-25-23-21/h4-11,16H,2-3,12-15H2,1H3,(H,22,23,24,25)/t16-/s2
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n/an/a 0.780n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Modulation of human histamine H3 receptor expressed in HEK293 cells assessed as change in forskolin-stimulated cAMP level after 1 hr by HTRF assay


ACS Med Chem Lett 6: 235-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00002
BindingDB Entry DOI: 10.7270/Q2PN97B5
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50156228
PNG
(CHEMBL3781179)
Show SMILES COc1ccc(cc1N1CCN(C)CC1)S(=O)(=O)NCCc1cccc2ccccc12
Show InChI InChI=1S/C24H29N3O3S/c1-26-14-16-27(17-15-26)23-18-21(10-11-24(23)30-2)31(28,29)25-13-12-20-8-5-7-19-6-3-4-9-22(19)20/h3-11,18,25H,12-17H2,1-2H3
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n/an/a 0.920n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5-HT6 receptor expressed in CHO cell membranes after 120 mins by liquid scintillation counting method


ACS Med Chem Lett 7: 12-4 (2016)


BindingDB Entry DOI: 10.7270/Q2Z89F8F
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50088141
PNG
(CHEMBL3427230 | US9365511, 7)
Show SMILES C[C@@H]1CCCN1CCc1ccc(cc1)-c1ccc(CCn2cnnn2)cc1 |r|
Show InChI InChI=1/C22H27N5/c1-18-3-2-14-26(18)15-12-19-4-8-21(9-5-19)22-10-6-20(7-11-22)13-16-27-17-23-24-25-27/h4-11,17-18H,2-3,12-16H2,1H3/t18-/s2
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n/an/a 0.930n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Modulation of human histamine H3 receptor expressed in HEK293 cells assessed as change in forskolin-stimulated cAMP level after 1 hr by HTRF assay


ACS Med Chem Lett 6: 235-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00002
BindingDB Entry DOI: 10.7270/Q2PN97B5
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50088136
PNG
(CHEMBL3427235)
Show SMILES C[C@@H]1CCCN1CCc1ccc(cc1)-c1ccc(CCNC(=O)C(C)(C)C(=O)OC(C)(C)C)cc1 |r|
Show InChI InChI=1/C30H42N2O3/c1-22-8-7-20-32(22)21-18-24-11-15-26(16-12-24)25-13-9-23(10-14-25)17-19-31-27(33)30(5,6)28(34)35-29(2,3)4/h9-16,22H,7-8,17-21H2,1-6H3,(H,31,33)/t22-/s2
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n/an/a 0.950n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Modulation of human histamine H3 receptor expressed in HEK293 cells assessed as change in forskolin-stimulated cAMP level after 1 hr by HTRF assay


ACS Med Chem Lett 6: 235-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00002
BindingDB Entry DOI: 10.7270/Q2PN97B5
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50088058
PNG
(CHEMBL3427245 | US9365511, 45)
Show SMILES C[C@@H]1CCCN1CCc1ccc(cc1)-c1ccc(CCCC(O)=O)cc1 |r|
Show InChI InChI=1/C23H29NO2/c1-18-4-3-16-24(18)17-15-20-9-13-22(14-10-20)21-11-7-19(8-12-21)5-2-6-23(25)26/h7-14,18H,2-6,15-17H2,1H3,(H,25,26)/t18-/s2
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n/an/a 0.970n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Modulation of human histamine H3 receptor expressed in HEK293 cells assessed as change in forskolin-stimulated cAMP level after 1 hr by HTRF assay


ACS Med Chem Lett 6: 235-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00002
BindingDB Entry DOI: 10.7270/Q2PN97B5
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50088133
PNG
(CHEMBL3427238)
Show SMILES COC(=O)CC(=O)NCCc1ccc(cc1)-c1ccc(CCN2CCC[C@H]2C)cc1 |r|
Show InChI InChI=1/C25H32N2O3/c1-19-4-3-16-27(19)17-14-21-7-11-23(12-8-21)22-9-5-20(6-10-22)13-15-26-24(28)18-25(29)30-2/h5-12,19H,3-4,13-18H2,1-2H3,(H,26,28)/t19-/s2
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n/an/a 0.990n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Modulation of human histamine H3 receptor expressed in HEK293 cells assessed as change in forskolin-stimulated cAMP level after 1 hr by HTRF assay


ACS Med Chem Lett 6: 235-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00002
BindingDB Entry DOI: 10.7270/Q2PN97B5
More data for this
Ligand-Target Pair
Tau


(Homo sapiens (Human))
BDBM50020865
PNG
(CHEMBL3286988)
Show SMILES COc1cc(\C=c2/sc3nc(cn3c2=O)-c2cccc(Cl)c2)cc(OC)c1O
Show InChI InChI=1S/C20H15ClN2O4S/c1-26-15-6-11(7-16(27-2)18(15)24)8-17-19(25)23-10-14(22-20(23)28-17)12-4-3-5-13(21)9-12/h3-10,24H,1-2H3/b17-8-
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Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant human microtubule associated protein tau aggregation by Thiazin-red R displacement fluorescence assay


ACS Med Chem Lett 5: 619-20 (2014)


Article DOI: 10.1021/ml500147n
BindingDB Entry DOI: 10.7270/Q2ZW1NGS
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50156198
PNG
(CHEMBL3781801)
Show SMILES COc1ccc2cccc(CCNS(=O)(=O)c3ccc(OC)c(c3)N3CCNCC3)c2c1
Show InChI InChI=1S/C24H29N3O4S/c1-30-20-7-6-18-4-3-5-19(22(18)16-20)10-11-26-32(28,29)21-8-9-24(31-2)23(17-21)27-14-12-25-13-15-27/h3-9,16-17,25-26H,10-15H2,1-2H3
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Temple University

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5-HT6 receptor expressed in CHO cell membranes after 120 mins by liquid scintillation counting method


ACS Med Chem Lett 7: 12-4 (2016)


BindingDB Entry DOI: 10.7270/Q2Z89F8F
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Sgk1


(Homo sapiens (Human))
BDBM50443628
PNG
(CHEMBL3092468 | US9174993, 35 | US9221828, 35)
Show SMILES Nc1n[nH]c2nc(cnc12)-c1ccc(NS(=O)(=O)c2cc(Cl)ccc2F)cc1
Show InChI InChI=1S/C17H12ClFN6O2S/c18-10-3-6-12(19)14(7-10)28(26,27)25-11-4-1-9(2-5-11)13-8-21-15-16(20)23-24-17(15)22-13/h1-8,25H,(H3,20,22,23,24)
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Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of recombinant human SGK-1 expressed in baculovirus expression system using (5(6)-carboxyfluorescein)-RPRAATF-NH2 as substrate preincubate...


ACS Med Chem Lett 4: 1022-4 (2013)


Article DOI: 10.1021/ml400389a
BindingDB Entry DOI: 10.7270/Q2XS5WVS
More data for this
Ligand-Target Pair
Beta-secretase 2


(Rattus norvegicus)
BDBM50428341
PNG
(CHEMBL2331713)
Show SMILES NC1=N[C@]2(C[C@H]2CCS1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,t:1|
Show InChI InChI=1S/C19H16FN5OS/c20-15-3-2-13(24-17(26)16-4-1-11(9-21)10-23-16)7-14(15)19-8-12(19)5-6-27-18(22)25-19/h1-4,7,10,12H,5-6,8H2,(H2,22,25)(H,24,26)/t12-,19+/m1/s1
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Temple University

Curated by ChEMBL


Assay Description
Inhibition of BACE2-mediated TMEM27 cleavage in rat INS-1E cells expressing doxycycline-dependent human full-length TMEM27 by ELISA


ACS Med Chem Lett 4: 379-80 (2013)


Article DOI: 10.1021/ml400060e
BindingDB Entry DOI: 10.7270/Q2Z039GF
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50158897
PNG
(CHEMBL3786105)
Show SMILES FC(F)(F)c1ccc(C2CCOc3cc(ccc23)S(=O)(=O)Nc2nccs2)c(c1)C1=CCNCC1 |t:33|
Show InChI InChI=1/C24H22F3N3O3S2/c25-24(26,27)16-1-3-18(21(13-16)15-5-8-28-9-6-15)19-7-11-33-22-14-17(2-4-20(19)22)35(31,32)30-23-29-10-12-34-23/h1-5,10,12-14,19,28H,6-9,11H2,(H,29,30)
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Temple University

Curated by ChEMBL


Assay Description
Inhibition of Nav1.7 (unknown origin) overexpressed in HEK293 cells preincubated for 15 to 20 mins followed by depolarization with 10 to 30 uM veratr...


ACS Med Chem Lett 6: 1168-70 (2015)


BindingDB Entry DOI: 10.7270/Q2H133WN
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50193602
PNG
(CHEMBL3907685)
Show SMILES OC1(CCN(CC1)C(CNC(=O)C1(CCCC1)c1ccc(Cl)cc1)Cc1ccccc1)C(F)(F)F
Show InChI InChI=1/C27H32ClF3N2O2/c28-22-10-8-21(9-11-22)25(12-4-5-13-25)24(34)32-19-23(18-20-6-2-1-3-7-20)33-16-14-26(35,15-17-33)27(29,30)31/h1-3,6-11,23,35H,4-5,12-19H2,(H,32,34)
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Temple University

Curated by ChEMBL


Assay Description
Inhibition of cinnamaldehyde-activated full length human TRPA1 channel expressed in 293T-Rex cells monitored at 5 sec interval by manual patch clamp ...


ACS Med Chem Lett 7: 658-9 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00245
BindingDB Entry DOI: 10.7270/Q2NS0WVD
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50393095
PNG
(CHEMBL2152910 | US9346827, 14)
Show SMILES NC1=N[C@@]2(COCC1)c1cc(ccc1Oc1cnc(cc21)-c1ccnc(F)c1)-c1cccnc1F |r,t:1|
Show InChI InChI=1S/C26H19F2N5O2/c27-23-11-16(5-8-30-23)20-12-19-22(13-32-20)35-21-4-3-15(17-2-1-7-31-25(17)28)10-18(21)26(19)14-34-9-6-24(29)33-26/h1-5,7-8,10-13H,6,9,14H2,(H2,29,33)/t26-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE1 expressed in HEK cells by cell-based assay


ACS Med Chem Lett 3: 873-874 (2012)


Article DOI: 10.1021/ml300323y
BindingDB Entry DOI: 10.7270/Q20C4WVW
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50156206
PNG
(CHEMBL3781263)
Show SMILES COc1ccc2cccc(c2c1)C(C)(C)CNS(=O)(=O)c1ccc(OC)c(c1)N1CCNCC1
Show InChI InChI=1S/C26H33N3O4S/c1-26(2,23-7-5-6-19-8-9-20(32-3)16-22(19)23)18-28-34(30,31)21-10-11-25(33-4)24(17-21)29-14-12-27-13-15-29/h5-11,16-17,27-28H,12-15,18H2,1-4H3
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n/an/a 1.10n/an/an/an/an/an/a



Temple University

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5-HT6 receptor expressed in CHO cell membranes after 120 mins by liquid scintillation counting method


ACS Med Chem Lett 7: 12-4 (2016)


BindingDB Entry DOI: 10.7270/Q2Z89F8F
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50088139
PNG
(CHEMBL3427232 | US9365511, 9)
Show SMILES COC(=O)CCc1ccc(cc1)-c1ccc(CCN2CCC[C@H]2C)cc1 |r|
Show InChI InChI=1/C23H29NO2/c1-18-4-3-16-24(18)17-15-20-7-12-22(13-8-20)21-10-5-19(6-11-21)9-14-23(25)26-2/h5-8,10-13,18H,3-4,9,14-17H2,1-2H3/t18-/s2
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n/an/a 1.10n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Modulation of human histamine H3 receptor expressed in HEK293 cells assessed as change in forskolin-stimulated cAMP level after 1 hr by HTRF assay


ACS Med Chem Lett 6: 235-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00002
BindingDB Entry DOI: 10.7270/Q2PN97B5
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50088140
PNG
(CHEMBL3427231 | US9365511, 8)
Show SMILES C[C@@H]1CCCN1CCc1ccc(cc1)-c1ccc(CCn2ncnn2)cc1 |r|
Show InChI InChI=1/C22H27N5/c1-18-3-2-14-26(18)15-12-19-4-8-21(9-5-19)22-10-6-20(7-11-22)13-16-27-24-17-23-25-27/h4-11,17-18H,2-3,12-16H2,1H3/t18-/s2
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n/an/a 1.20n/an/an/an/an/an/a



Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Modulation of human histamine H3 receptor expressed in HEK293 cells assessed as change in forskolin-stimulated cAMP level after 1 hr by HTRF assay


ACS Med Chem Lett 6: 235-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00002
BindingDB Entry DOI: 10.7270/Q2PN97B5
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50156222
PNG
(CHEMBL3779974)
Show SMILES COc1ccc(cc1N1CCNCC1)S(=O)(=O)NCC1(CC1)c1cccc2ccc(Br)cc12
Show InChI InChI=1S/C25H28BrN3O3S/c1-32-24-8-7-20(16-23(24)29-13-11-27-12-14-29)33(30,31)28-17-25(9-10-25)22-4-2-3-18-5-6-19(26)15-21(18)22/h2-8,15-16,27-28H,9-14,17H2,1H3
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Temple University

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5-HT6 receptor expressed in CHO cell membranes after 120 mins by liquid scintillation counting method


ACS Med Chem Lett 7: 12-4 (2016)


BindingDB Entry DOI: 10.7270/Q2Z89F8F
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50088060
PNG
(CHEMBL3427243)
Show SMILES COC(=O)C(C)(C)C(=O)Nc1ccc(cc1)-c1ccc(CCN2CCC[C@H]2C)cc1 |r|
Show InChI InChI=1/C25H32N2O3/c1-18-6-5-16-27(18)17-15-19-7-9-20(10-8-19)21-11-13-22(14-12-21)26-23(28)25(2,3)24(29)30-4/h7-14,18H,5-6,15-17H2,1-4H3,(H,26,28)/t18-/s2
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Temple University School of Pharmacy

Curated by ChEMBL


Assay Description
Modulation of human histamine H3 receptor expressed in HEK293 cells assessed as change in forskolin-stimulated cAMP level after 1 hr by HTRF assay


ACS Med Chem Lett 6: 235-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00002
BindingDB Entry DOI: 10.7270/Q2PN97B5
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50212224
PNG
(CHEMBL3949548)
Show SMILES COc1cc(c(F)cc1-n1c2CCN(Cc2ccc1=O)S(=O)(=O)Nc1cccnn1)-c1cc(Cl)cc(OC(F)(F)F)c1 |(5.02,-34.69,;5.04,-33.16,;6.37,-32.38,;7.71,-33.15,;9.04,-32.37,;9.03,-30.82,;10.36,-30.04,;7.69,-30.06,;6.37,-30.84,;5.03,-30.08,;5.02,-28.55,;6.35,-27.79,;6.35,-26.25,;5.02,-25.47,;3.69,-26.25,;3.69,-27.79,;2.37,-28.55,;2.37,-30.09,;3.7,-30.85,;3.71,-32.39,;5.01,-23.93,;3.47,-23.92,;4.25,-22.59,;6.36,-23.15,;6.36,-21.61,;5.03,-20.85,;5.03,-19.31,;6.37,-18.53,;7.7,-19.31,;7.7,-20.85,;10.38,-33.13,;11.7,-32.35,;13.04,-33.11,;14.37,-32.32,;13.05,-34.66,;11.72,-35.44,;11.73,-36.98,;10.4,-37.75,;9.18,-38.46,;8.88,-37.19,;10.14,-39.34,;10.38,-34.67,)|
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Temple University

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.7 expressed in HEK293 cells at holding potential yielding 20 to 50% inactivation measured after 3 mins by patchXpress electr...


ACS Med Chem Lett 8: 278-280 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00049
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50156197
PNG
(CHEMBL3781239)
Show SMILES COc1ccc(cc1N1CCN(C)CC1)S(=O)(=O)NCCc1cccc2cc(F)ccc12
Show InChI InChI=1S/C24H28FN3O3S/c1-27-12-14-28(15-13-27)23-17-21(7-9-24(23)31-2)32(29,30)26-11-10-18-4-3-5-19-16-20(25)6-8-22(18)19/h3-9,16-17,26H,10-15H2,1-2H3
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Temple University

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5-HT6 receptor expressed in CHO cell membranes after 120 mins by liquid scintillation counting method


ACS Med Chem Lett 7: 12-4 (2016)


BindingDB Entry DOI: 10.7270/Q2Z89F8F
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50156204
PNG
(CHEMBL3780141)
Show SMILES COc1ccc(cc1N1CCNCC1)S(=O)(=O)NCC(C)(C)c1cccc2ccccc12
Show InChI InChI=1S/C25H31N3O3S/c1-25(2,22-10-6-8-19-7-4-5-9-21(19)22)18-27-32(29,30)20-11-12-24(31-3)23(17-20)28-15-13-26-14-16-28/h4-12,17,26-27H,13-16,18H2,1-3H3
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Temple University

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5-HT6 receptor expressed in CHO cell membranes after 120 mins by liquid scintillation counting method


ACS Med Chem Lett 7: 12-4 (2016)


BindingDB Entry DOI: 10.7270/Q2Z89F8F
More data for this
Ligand-Target Pair
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