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Compile Data Set for Download or QSAR

Found 1364 hits with Last Name = 'estrada' and Initial = 'a'   
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
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50361235
PNG
(CHEMBL1934525)
Show SMILES C[C@@H]1CCCN1CCc1ccc(cc1)-c1ccc(cc1)S(=O)(=O)CC1CCOCC1 |r|
Show InChI InChI=1S/C25H33NO3S/c1-20-3-2-15-26(20)16-12-21-4-6-23(7-5-21)24-8-10-25(11-9-24)30(27,28)19-22-13-17-29-18-14-22/h4-11,20,22H,2-3,12-19H2,1H3/t20-/m1/s1
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0.170n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of N-[3H]-methylhistamine from histamine H3 receptor in rat cortex membranes


Bioorg Med Chem Lett 22: 71-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.075
BindingDB Entry DOI: 10.7270/Q27M08C7
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50352357
PNG
(CHEMBL558655)
Show SMILES CC1CCCN1CCc1ccc(cc1)-c1ccc(cc1)S(=O)(=O)NCc1ccncc1
Show InChI InChI=1S/C25H29N3O2S/c1-20-3-2-17-28(20)18-14-21-4-6-23(7-5-21)24-8-10-25(11-9-24)31(29,30)27-19-22-12-15-26-16-13-22/h4-13,15-16,20,27H,2-3,14,17-19H2,1H3
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0.182n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane


J Med Chem 52: 5603-11 (2009)


Article DOI: 10.1021/jm900857n
BindingDB Entry DOI: 10.7270/Q2KW5G2F
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50361237
PNG
(CHEMBL1934527)
Show SMILES C[C@@H]1CCCN1CCc1ccc(cc1)-c1ccc(cc1)S(=O)(=O)CC1CCCCO1 |r|
Show InChI InChI=1S/C25H33NO3S/c1-20-5-4-16-26(20)17-15-21-7-9-22(10-8-21)23-11-13-25(14-12-23)30(27,28)19-24-6-2-3-18-29-24/h7-14,20,24H,2-6,15-19H2,1H3/t20-,24?/m1/s1
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0.200n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of N-[3H]-methylhistamine from histamine H3 receptor in rat cortex membranes


Bioorg Med Chem Lett 22: 71-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.075
BindingDB Entry DOI: 10.7270/Q27M08C7
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 12


(Homo sapiens (Human))
BDBM50059194
PNG
(CHEMBL3393337)
Show SMILES N#Cc1ccnc(Nc2cc(cc(OC3CCC3)n2)C2CCN(CC2)C2COC2)c1
Show InChI InChI=1S/C23H27N5O2/c24-13-16-4-7-25-21(10-16)26-22-11-18(12-23(27-22)30-20-2-1-3-20)17-5-8-28(9-6-17)19-14-29-15-19/h4,7,10-12,17,19-20H,1-3,5-6,8-9,14-15H2,(H,25,26,27)
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0.200n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of DLK (unknown origin)


J Med Chem 58: 401-18 (2015)


Article DOI: 10.1021/jm5013984
BindingDB Entry DOI: 10.7270/Q22J6DJ5
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50352358
PNG
(CHEMBL558456)
Show SMILES CC1CCCN1CCc1ccc(cc1)-c1ccc(cc1)S(=O)(=O)NCc1ccccc1
Show InChI InChI=1S/C26H30N2O2S/c1-21-6-5-18-28(21)19-17-22-9-11-24(12-10-22)25-13-15-26(16-14-25)31(29,30)27-20-23-7-3-2-4-8-23/h2-4,7-16,21,27H,5-6,17-20H2,1H3
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0.295n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane


J Med Chem 52: 5603-11 (2009)


Article DOI: 10.1021/jm900857n
BindingDB Entry DOI: 10.7270/Q2KW5G2F
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM182716
PNG
(US9145402, 23 | US9145402, 36)
Show SMILES CNc1nc(Nc2cc(C)c(cc2OC)S(C)(=O)=O)ncc1C(F)(F)F
Show InChI InChI=1S/C15H17F3N4O3S/c1-8-5-10(11(25-3)6-12(8)26(4,23)24)21-14-20-7-9(15(16,17)18)13(19-2)22-14/h5-7H,1-4H3,(H2,19,20,21,22)
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0.300n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
his assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 38...


US Patent US9145402 (2015)


BindingDB Entry DOI: 10.7270/Q2J67FQ3
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM41571
PNG
(US8569281, 52)
Show SMILES Cn1cc(\C=C\c2n[nH]c3ccnc(OC4CCCCC4)c23)cn1
Show InChI InChI=1S/C15H21N5O3S/c1-10-8-11(19-23-10)14(21)16-5-4-13-18-12(9-24-13)15(22)17-6-7-20(2)3/h8-9H,4-7H2,1-3H3,(H,16,21)(H,17,22)
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0.300n/an/an/an/an/an/an/an/a



Medical Research Council Technology; Genentech, Inc.

US Patent


Assay Description
This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining Kiapp, IC50 or percent inhibition values.


US Patent US8569281 (2013)


BindingDB Entry DOI: 10.7270/Q2DN43PM
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM196826
PNG
(US9212186, 23)
Show SMILES CCNc1nc(Nc2cnn3CC(C)(C)OCc23)ncc1C(F)(F)F
Show InChI InChI=1S/C15H19F3N6O/c1-4-19-12-9(15(16,17)18)5-20-13(23-12)22-10-6-21-24-8-14(2,3)25-7-11(10)24/h5-6H,4,7-8H2,1-3H3,(H2,19,20,22,23)
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0.300n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 3...


US Patent US9212186 (2015)


BindingDB Entry DOI: 10.7270/Q2NS0SPX
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM196757
PNG
(US9212173, 35)
Show SMILES CCNc1nc(Nc2cn(nc2C)C(C)(C)c2ccnn2C)ncc1C(F)(F)F
Show InChI InChI=1S/C18H23F3N8/c1-6-22-15-12(18(19,20)21)9-23-16(26-15)25-13-10-29(27-11(13)2)17(3,4)14-7-8-24-28(14)5/h7-10H,6H2,1-5H3,(H2,22,23,25,26)
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0.300n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 3...


US Patent US9212173 (2015)


BindingDB Entry DOI: 10.7270/Q2222SKT
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 12


(Homo sapiens (Human))
BDBM301575
PNG
(BDBM301631 | US10131675, Example 61)
Show SMILES CCN(C1CC1)c1nc(nc2n3CCOC(C)(C)c3nc12)-c1cnc(N)nc1
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0.390n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent




US Patent US10131675 (2018)


BindingDB Entry DOI: 10.7270/Q21G0P92
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50428131
PNG
(CHEMBL2331687)
Show SMILES C[C@H]1COCCN1c1nc(nc2CN(CCc12)c1ncccn1)-c1ccc(Nc2nccc(=O)[nH]2)cc1 |r|
Show InChI InChI=1S/C26H27N9O2/c1-17-16-37-14-13-35(17)24-20-8-12-34(26-28-9-2-10-29-26)15-21(20)31-23(33-24)18-3-5-19(6-4-18)30-25-27-11-7-22(36)32-25/h2-7,9-11,17H,8,12-16H2,1H3,(H2,27,30,32,36)/t17-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant mTOR (1360 to 2549)+GBL (unknown origin) using GFP-4E-BP1 as substrate after 30 mins by FRET assay


ACS Med Chem Lett 4: 103-7 (2013)


Article DOI: 10.1021/ml3003132
BindingDB Entry DOI: 10.7270/Q28C9XK3
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM196754
PNG
(US9212173, 32)
Show SMILES CCNc1nc(Nc2cn(nc2Cl)C(C)(C)c2ncn(C)n2)ncc1C(F)(F)F
Show InChI InChI=1S/C16H19ClF3N9/c1-5-21-12-9(16(18,19)20)6-22-14(25-12)24-10-7-29(26-11(10)17)15(2,3)13-23-8-28(4)27-13/h6-8H,5H2,1-4H3,(H2,21,22,24,25)
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0.5n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 3...


US Patent US9212173 (2015)


BindingDB Entry DOI: 10.7270/Q2222SKT
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 12


(Homo sapiens (Human))
BDBM50059190
PNG
(CHEMBL3393333)
Show SMILES FC1(F)CCN(C1)c1cc(cc(Nc2cc(ccn2)C#N)n1)C1CCN(CC1)C1COC1
Show InChI InChI=1S/C23H26F2N6O/c24-23(25)4-8-31(15-23)22-11-18(17-2-6-30(7-3-17)19-13-32-14-19)10-21(29-22)28-20-9-16(12-26)1-5-27-20/h1,5,9-11,17,19H,2-4,6-8,13-15H2,(H,27,28,29)
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<0.5n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of DLK (unknown origin)


J Med Chem 58: 401-18 (2015)


Article DOI: 10.1021/jm5013984
BindingDB Entry DOI: 10.7270/Q22J6DJ5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50414743
PNG
(CHEMBL564803)
Show SMILES CC1CCCN1CCc1ccc(cc1)-c1ccc(cc1)S(=O)(=O)N1Cc2ccccc2C1
Show InChI InChI=1S/C27H30N2O2S/c1-21-5-4-17-28(21)18-16-22-8-10-23(11-9-22)24-12-14-27(15-13-24)32(30,31)29-19-25-6-2-3-7-26(25)20-29/h2-3,6-15,21H,4-5,16-20H2,1H3
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0.501n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane


J Med Chem 52: 5603-11 (2009)


Article DOI: 10.1021/jm900857n
BindingDB Entry DOI: 10.7270/Q2KW5G2F
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM129199
PNG
(US8802674, 306)
Show SMILES CCNc1nc(Nc2cc(F)c(cc2OC)C(=O)N2CCC[C@H]2COC)ncc1C(F)(F)F |r|
Show InChI InChI=1S/C21H25F4N5O3/c1-4-26-18-14(21(23,24)25)10-27-20(29-18)28-16-9-15(22)13(8-17(16)33-3)19(31)30-7-5-6-12(30)11-32-2/h8-10,12H,4-7,11H2,1-3H3,(H2,26,27,28,29)/t12-/m0/s1
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0.600n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. ...


US Patent US8802674 (2014)


BindingDB Entry DOI: 10.7270/Q2GF0S6N
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM196827
PNG
(US9212186, 24)
Show SMILES CNc1nc(Nc2cnn3CCCc23)ncc1C(F)(F)F
Show InChI InChI=1S/C12H13F3N6/c1-16-10-7(12(13,14)15)5-17-11(20-10)19-8-6-18-21-4-2-3-9(8)21/h5-6H,2-4H2,1H3,(H2,16,17,19,20)
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0.600n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 3...


US Patent US9212186 (2015)


BindingDB Entry DOI: 10.7270/Q2NS0SPX
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM196762
PNG
(US9212173, 40)
Show SMILES CNc1nc(Nc2cnn(C3CCOC[C@@H]3F)c2C)ncc1C(F)(F)F |r|
Show InChI InChI=1/C15H18F4N6O/c1-8-11(6-22-25(8)12-3-4-26-7-10(12)16)23-14-21-5-9(15(17,18)19)13(20-2)24-14/h5-6,10,12H,3-4,7H2,1-2H3,(H2,20,21,23,24)/t10-,12?/s2
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0.600n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 3...


US Patent US9212173 (2015)


BindingDB Entry DOI: 10.7270/Q2222SKT
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM196759
PNG
(US9212173, 37)
Show SMILES CNc1nc(Nc2cn(nc2C)C2CCOC[C@H]2F)ncc1C(F)(F)F |r|
Show InChI InChI=1/C15H18F4N6O/c1-8-11(6-25(24-8)12-3-4-26-7-10(12)16)22-14-21-5-9(15(17,18)19)13(20-2)23-14/h5-6,10,12H,3-4,7H2,1-2H3,(H2,20,21,22,23)/t10-,12?/s2
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0.600n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 3...


US Patent US9212173 (2015)


BindingDB Entry DOI: 10.7270/Q2222SKT
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50361228
PNG
(CHEMBL1934358)
Show SMILES C[C@@H]1CCCN1CCc1ccc(cc1)-c1ccc(cc1)S(=O)(=O)Cc1ccccc1 |r|
Show InChI InChI=1S/C26H29NO2S/c1-21-6-5-18-27(21)19-17-22-9-11-24(12-10-22)25-13-15-26(16-14-25)30(28,29)20-23-7-3-2-4-8-23/h2-4,7-16,21H,5-6,17-20H2,1H3/t21-/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of N-[3H]-methylhistamine from histamine H3 receptor in rat cortex membranes


Bioorg Med Chem Lett 22: 71-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.075
BindingDB Entry DOI: 10.7270/Q27M08C7
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM196752
PNG
(US9212173, 30)
Show SMILES CCNc1nc(Nc2cn(nc2C)C(C)(C)c2ncn(n2)C(C)C)ncc1C(F)(F)F
Show InChI InChI=1S/C19H26F3N9/c1-7-23-15-13(19(20,21)22)8-24-17(27-15)26-14-9-31(28-12(14)4)18(5,6)16-25-10-30(29-16)11(2)3/h8-11H,7H2,1-6H3,(H2,23,24,26,27)
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0.600n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 3...


US Patent US9212173 (2015)


BindingDB Entry DOI: 10.7270/Q2222SKT
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM129179
PNG
(US8802674, 282)
Show SMILES CNc1nc(Nc2ccc(cc2OC)C(=O)NC2CCN(C)CC2)ncc1C(F)(F)F
Show InChI InChI=1S/C20H25F3N6O2/c1-24-17-14(20(21,22)23)11-25-19(28-17)27-15-5-4-12(10-16(15)31-3)18(30)26-13-6-8-29(2)9-7-13/h4-5,10-11,13H,6-9H2,1-3H3,(H,26,30)(H2,24,25,27,28)
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0.600n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. ...


US Patent US8802674 (2014)


BindingDB Entry DOI: 10.7270/Q2GF0S6N
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50361226
PNG
(CHEMBL1934356)
Show SMILES CCCS(=O)(=O)c1ccc(cc1)-c1ccc(CCN2CCC[C@H]2C)cc1 |r|
Show InChI InChI=1S/C22H29NO2S/c1-3-17-26(24,25)22-12-10-21(11-13-22)20-8-6-19(7-9-20)14-16-23-15-4-5-18(23)2/h6-13,18H,3-5,14-17H2,1-2H3/t18-/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of N-[3H]-methylhistamine from histamine H3 receptor in rat cortex membranes


Bioorg Med Chem Lett 22: 71-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.075
BindingDB Entry DOI: 10.7270/Q27M08C7
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50352354
PNG
(CHEMBL554506)
Show SMILES COC1CCN(CC1)S(=O)(=O)c1ccc(cc1)-c1ccc(CCN2CCCC2C)cc1
Show InChI InChI=1S/C25H34N2O3S/c1-20-4-3-16-26(20)17-13-21-5-7-22(8-6-21)23-9-11-25(12-10-23)31(28,29)27-18-14-24(30-2)15-19-27/h5-12,20,24H,3-4,13-19H2,1-2H3
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0.646n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane


J Med Chem 52: 5603-11 (2009)


Article DOI: 10.1021/jm900857n
BindingDB Entry DOI: 10.7270/Q2KW5G2F
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 12


(Homo sapiens (Human))
BDBM50059191
PNG
(CHEMBL3393334)
Show SMILES FC1(F)CCN(C1)c1cc(cc(Nc2cc(ccn2)C#N)n1)C1CN(C1)C1COC1
Show InChI InChI=1S/C21H22F2N6O/c22-21(23)2-4-28(13-21)20-7-15(16-9-29(10-16)17-11-30-12-17)6-19(27-20)26-18-5-14(8-24)1-3-25-18/h1,3,5-7,16-17H,2,4,9-13H2,(H,25,26,27)
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0.700n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of DLK (unknown origin)


J Med Chem 58: 401-18 (2015)


Article DOI: 10.1021/jm5013984
BindingDB Entry DOI: 10.7270/Q22J6DJ5
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50361233
PNG
(CHEMBL1934523)
Show SMILES COCCCS(=O)(=O)c1ccc(cc1)-c1ccc(CCN2CCC[C@H]2C)cc1 |r|
Show InChI InChI=1S/C23H31NO3S/c1-19-5-3-15-24(19)16-14-20-6-8-21(9-7-20)22-10-12-23(13-11-22)28(25,26)18-4-17-27-2/h6-13,19H,3-5,14-18H2,1-2H3/t19-/m1/s1
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0.700n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of N-[3H]-methylhistamine from histamine H3 receptor in rat cortex membranes


Bioorg Med Chem Lett 22: 71-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.075
BindingDB Entry DOI: 10.7270/Q27M08C7
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50448127
PNG
(CHEMBL3122119 | US9212173, 44)
Show SMILES CCNc1nc(Nc2cc(nn2C)C(C)(C)C#N)ncc1C(F)(F)F
Show InChI InChI=1S/C15H18F3N7/c1-5-20-12-9(15(16,17)18)7-21-13(23-12)22-11-6-10(24-25(11)4)14(2,3)8-19/h6-7H,5H2,1-4H3,(H2,20,21,22,23)
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0.700n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 3...


US Patent US9212173 (2015)


BindingDB Entry DOI: 10.7270/Q2222SKT
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50448127
PNG
(CHEMBL3122119 | US9212173, 44)
Show SMILES CCNc1nc(Nc2cc(nn2C)C(C)(C)C#N)ncc1C(F)(F)F
Show InChI InChI=1S/C15H18F3N7/c1-5-20-12-9(15(16,17)18)7-21-13(23-12)22-11-6-10(24-25(11)4)14(2,3)8-19/h6-7H,5H2,1-4H3,(H2,20,21,22,23)
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0.700n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of LRRK2 (unknown origin)


J Med Chem 57: 921-36 (2014)


Article DOI: 10.1021/jm401654j
BindingDB Entry DOI: 10.7270/Q2N0181N
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50448118
PNG
(CHEMBL3122113)
Show SMILES CNc1nc(Nc2cn(nc2C)C(C)(C)C#N)ncc1C(F)(F)F
Show InChI InChI=1S/C14H16F3N7/c1-8-10(6-24(23-8)13(2,3)7-18)21-12-20-5-9(14(15,16)17)11(19-4)22-12/h5-6H,1-4H3,(H2,19,20,21,22)
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0.700n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of LRRK2 (unknown origin)


J Med Chem 57: 921-36 (2014)


Article DOI: 10.1021/jm401654j
BindingDB Entry DOI: 10.7270/Q2N0181N
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50361234
PNG
(CHEMBL1934524)
Show SMILES C[C@@H]1CCCN1CCc1ccc(cc1)-c1ccc(cc1)S(=O)(=O)CCCO |r|
Show InChI InChI=1S/C22H29NO3S/c1-18-4-2-14-23(18)15-13-19-5-7-20(8-6-19)21-9-11-22(12-10-21)27(25,26)17-3-16-24/h5-12,18,24H,2-4,13-17H2,1H3/t18-/m1/s1
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0.800n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of N-[3H]-methylhistamine from histamine H3 receptor in rat cortex membranes


Bioorg Med Chem Lett 22: 71-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.075
BindingDB Entry DOI: 10.7270/Q27M08C7
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM129173
PNG
(US8802674, 276)
Show SMILES CNc1nc(Nc2ccc(cc2OC)C(=O)N2CCC(CC2)N(C)C)ncc1C(F)(F)F
Show InChI InChI=1S/C21H27F3N6O2/c1-25-18-15(21(22,23)24)12-26-20(28-18)27-16-6-5-13(11-17(16)32-4)19(31)30-9-7-14(8-10-30)29(2)3/h5-6,11-12,14H,7-10H2,1-4H3,(H2,25,26,27,28)
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0.800n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. ...


US Patent US8802674 (2014)


BindingDB Entry DOI: 10.7270/Q2GF0S6N
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 12


(Homo sapiens (Human))
BDBM50059201
PNG
(CHEMBL3393329)
Show SMILES FC1(F)CCN(C1)c1cc(cc(Nc2cc(ccn2)C#N)n1)C1CCOCC1
Show InChI InChI=1S/C20H21F2N5O/c21-20(22)4-6-27(13-20)19-11-16(15-2-7-28-8-3-15)10-18(26-19)25-17-9-14(12-23)1-5-24-17/h1,5,9-11,15H,2-4,6-8,13H2,(H,24,25,26)
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0.900n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of DLK (unknown origin)


J Med Chem 58: 401-18 (2015)


Article DOI: 10.1021/jm5013984
BindingDB Entry DOI: 10.7270/Q22J6DJ5
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50361225
PNG
(CHEMBL1934355)
Show SMILES CCS(=O)(=O)c1ccc(cc1)-c1ccc(CCN2CCC[C@H]2C)cc1 |r|
Show InChI InChI=1S/C21H27NO2S/c1-3-25(23,24)21-12-10-20(11-13-21)19-8-6-18(7-9-19)14-16-22-15-4-5-17(22)2/h6-13,17H,3-5,14-16H2,1-2H3/t17-/m1/s1
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0.900n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of N-[3H]-methylhistamine from histamine H3 receptor in rat cortex membranes


Bioorg Med Chem Lett 22: 71-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.075
BindingDB Entry DOI: 10.7270/Q27M08C7
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50448126
PNG
(CHEMBL3122105 | US9212186, 22)
Show SMILES CNc1nc(Nc2cnn3CC(C)(C)OCc23)ncc1C(F)(F)F
Show InChI InChI=1S/C14H17F3N6O/c1-13(2)7-23-10(6-24-13)9(5-20-23)21-12-19-4-8(14(15,16)17)11(18-3)22-12/h4-5H,6-7H2,1-3H3,(H2,18,19,21,22)
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0.900n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of LRRK2 (unknown origin)


J Med Chem 57: 921-36 (2014)


Article DOI: 10.1021/jm401654j
BindingDB Entry DOI: 10.7270/Q2N0181N
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM50448126
PNG
(CHEMBL3122105 | US9212186, 22)
Show SMILES CNc1nc(Nc2cnn3CC(C)(C)OCc23)ncc1C(F)(F)F
Show InChI InChI=1S/C14H17F3N6O/c1-13(2)7-23-10(6-24-13)9(5-20-23)21-12-19-4-8(14(15,16)17)11(18-3)22-12/h4-5H,6-7H2,1-3H3,(H2,18,19,21,22)
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0.900n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 3...


US Patent US9212186 (2015)


BindingDB Entry DOI: 10.7270/Q2NS0SPX
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50352355
PNG
(CHEMBL560140)
Show SMILES CC1CCCN1CCc1ccc(cc1)-c1ccc(cc1)S(=O)(=O)N1CCS(=O)(=O)CC1
Show InChI InChI=1S/C23H30N2O4S2/c1-19-3-2-13-24(19)14-12-20-4-6-21(7-5-20)22-8-10-23(11-9-22)31(28,29)25-15-17-30(26,27)18-16-25/h4-11,19H,2-3,12-18H2,1H3
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0.933n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane


J Med Chem 52: 5603-11 (2009)


Article DOI: 10.1021/jm900857n
BindingDB Entry DOI: 10.7270/Q2KW5G2F
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM196742
PNG
(US9212173, 20)
Show SMILES CCNc1nc(Nc2cn(nc2C)S(=O)(=O)CCOC)ncc1C(F)(F)F
Show InChI InChI=1S/C14H19F3N6O3S/c1-4-18-12-10(14(15,16)17)7-19-13(21-12)20-11-8-23(22-9(11)2)27(24,25)6-5-26-3/h7-8H,4-6H2,1-3H3,(H2,18,19,20,21)
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0.960n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 3...


US Patent US9212173 (2015)


BindingDB Entry DOI: 10.7270/Q2222SKT
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM196741
PNG
(US9212173, 19)
Show SMILES CCNc1nc(Nc2cn(nc2C)C2(C)COC2)ncc1C(F)(F)F
Show InChI InChI=1S/C15H19F3N6O/c1-4-19-12-10(15(16,17)18)5-20-13(22-12)21-11-6-24(23-9(11)2)14(3)7-25-8-14/h5-6H,4,7-8H2,1-3H3,(H2,19,20,21,22)
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0.975n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 3...


US Patent US9212173 (2015)


BindingDB Entry DOI: 10.7270/Q2222SKT
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50430787
PNG
(CHEMBL2334764)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2[C@H]3CC[C@@H](Cc2c(n1)N1CCOC[C@@H]1C)N3S(C)(=O)=O |r,THB:31:30:19.14.20:17.16|
Show InChI InChI=1S/C24H32N6O4S/c1-4-25-24(31)26-17-7-5-16(6-8-17)22-27-21-19(23(28-22)29-11-12-34-14-15(29)2)13-18-9-10-20(21)30(18)35(3,32)33/h5-8,15,18,20H,4,9-14H2,1-3H3,(H2,25,26,31)/t15-,18-,20+/m0/s1
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0.990n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mTOR expressed in insect cells assessed as inhibition of phosphorylation of (GFP)-4-EBP1 protein after 30 mins by flu...


J Med Chem 56: 3090-101 (2013)


Article DOI: 10.1021/jm400194n
BindingDB Entry DOI: 10.7270/Q2QJ7JNF
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM127915
PNG
(US8791130, 45)
Show SMILES CNc1nc(Nc2cc(C)c(cc2OC)-n2nnnc2C)ncc1C(F)(F)F
Show InChI InChI=1S/C16H17F3N8O/c1-8-5-11(13(28-4)6-12(8)27-9(2)24-25-26-27)22-15-21-7-10(16(17,18)19)14(20-3)23-15/h5-7H,1-4H3,(H2,20,21,22,23)
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1n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. ...


US Patent US8791130 (2014)


BindingDB Entry DOI: 10.7270/Q2K9367R
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM127911
PNG
(US8791130, 41)
Show SMILES CNc1nc(Nc2cc(F)c(cc2OC)-c2cnn(C)c2C(=O)N(C)C)ncc1C(F)(F)F
Show InChI InChI=1S/C20H21F4N7O2/c1-25-17-12(20(22,23)24)9-26-19(29-17)28-14-7-13(21)10(6-15(14)33-5)11-8-27-31(4)16(11)18(32)30(2)3/h6-9H,1-5H3,(H2,25,26,28,29)
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1n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. ...


US Patent US8791130 (2014)


BindingDB Entry DOI: 10.7270/Q2K9367R
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM128254
PNG
(US8796296, 9)
Show SMILES CNc1nc(Nc2cc3CN(C)C(=O)c3cc2Cl)ncc1C(F)(F)F
Show InChI InChI=1S/C15H13ClF3N5O/c1-20-12-9(15(17,18)19)5-21-14(23-12)22-11-3-7-6-24(2)13(25)8(7)4-10(11)16/h3-5H,6H2,1-2H3,(H2,20,21,22,23)
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1n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
his assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 38...


US Patent US8796296 (2014)


BindingDB Entry DOI: 10.7270/Q28W3C0R
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM128256
PNG
(US8796296, 11)
Show SMILES CNc1nc(Nc2ccc3C(=O)N(C)Cc3c2OC)ncc1C(F)(F)F
Show InChI InChI=1S/C16H16F3N5O2/c1-20-13-10(16(17,18)19)6-21-15(23-13)22-11-5-4-8-9(12(11)26-3)7-24(2)14(8)25/h4-6H,7H2,1-3H3,(H2,20,21,22,23)
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Genentech, Inc.

US Patent


Assay Description
his assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 38...


US Patent US8796296 (2014)


BindingDB Entry DOI: 10.7270/Q28W3C0R
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM128273
PNG
(US8796296, 29)
Show SMILES CCNc1nc(Nc2cc3n(C)cc(C(=O)N4CCOCC4)c3cc2Cl)ncc1C(F)(F)F
Show InChI InChI=1S/C21H22ClF3N6O2/c1-3-26-18-14(21(23,24)25)10-27-20(29-18)28-16-9-17-12(8-15(16)22)13(11-30(17)2)19(32)31-4-6-33-7-5-31/h8-11H,3-7H2,1-2H3,(H2,26,27,28,29)
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Genentech, Inc.

US Patent


Assay Description
his assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 38...


US Patent US8796296 (2014)


BindingDB Entry DOI: 10.7270/Q28W3C0R
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM128274
PNG
(US8796296, 30)
Show SMILES CNc1nc(Nc2cc3n(C)cc(C(=O)N4CCOCC4)c3cc2OC)ncc1C(F)(F)F
Show InChI InChI=1S/C21H23F3N6O3/c1-25-18-14(21(22,23)24)10-26-20(28-18)27-15-9-16-12(8-17(15)32-3)13(11-29(16)2)19(31)30-4-6-33-7-5-30/h8-11H,4-7H2,1-3H3,(H2,25,26,27,28)
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Genentech, Inc.

US Patent


Assay Description
his assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 38...


US Patent US8796296 (2014)


BindingDB Entry DOI: 10.7270/Q28W3C0R
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM128248
PNG
(US8796296, 3)
Show SMILES CNc1nc(Nc2cc3oc(cc3cc2OC)C(=O)N(C)C)ncc1C(F)(F)F
Show InChI InChI=1S/C18H18F3N5O3/c1-22-15-10(18(19,20)21)8-23-17(25-15)24-11-7-12-9(5-13(11)28-4)6-14(29-12)16(27)26(2)3/h5-8H,1-4H3,(H2,22,23,24,25)
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Genentech, Inc.

US Patent


Assay Description
his assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 38...


US Patent US8796296 (2014)


BindingDB Entry DOI: 10.7270/Q28W3C0R
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM128275
PNG
(US8796296, 31)
Show SMILES CNc1nc(Nc2cc3n(C)cc(C(=O)N4CCN(C)CC4)c3cc2Cl)ncc1C(F)(F)F
Show InChI InChI=1S/C21H23ClF3N7O/c1-26-18-14(21(23,24)25)10-27-20(29-18)28-16-9-17-12(8-15(16)22)13(11-31(17)3)19(33)32-6-4-30(2)5-7-32/h8-11H,4-7H2,1-3H3,(H2,26,27,28,29)
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Genentech, Inc.

US Patent


Assay Description
his assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 38...


US Patent US8796296 (2014)


BindingDB Entry DOI: 10.7270/Q28W3C0R
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM182713
PNG
(US9145402, 20)
Show SMILES CNc1nc(Nc2cc(Cl)c(cc2OC)S(C)(=O)=O)ncc1C(F)(F)F
Show InChI InChI=1S/C14H14ClF3N4O3S/c1-19-12-7(14(16,17)18)6-20-13(22-12)21-9-4-8(15)11(26(3,23)24)5-10(9)25-2/h4-6H,1-3H3,(H2,19,20,21,22)
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Genentech, Inc.

US Patent


Assay Description
his assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 38...


US Patent US9145402 (2015)


BindingDB Entry DOI: 10.7270/Q2J67FQ3
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50361232
PNG
(CHEMBL1934522)
Show SMILES CCOCCS(=O)(=O)c1ccc(cc1)-c1ccc(CCN2CCC[C@H]2C)cc1 |r|
Show InChI InChI=1S/C23H31NO3S/c1-3-27-17-18-28(25,26)23-12-10-22(11-13-23)21-8-6-20(7-9-21)14-16-24-15-4-5-19(24)2/h6-13,19H,3-5,14-18H2,1-2H3/t19-/m1/s1
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Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of N-[3H]-methylhistamine from histamine H3 receptor in rat cortex membranes


Bioorg Med Chem Lett 22: 71-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.075
BindingDB Entry DOI: 10.7270/Q27M08C7
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50361229
PNG
(CHEMBL1934519)
Show SMILES C[C@@H]1CCCN1CCc1ccc(cc1)-c1ccc(cc1)S(=O)(=O)C1CCCC1 |r|
Show InChI InChI=1S/C24H31NO2S/c1-19-5-4-17-25(19)18-16-20-8-10-21(11-9-20)22-12-14-24(15-13-22)28(26,27)23-6-2-3-7-23/h8-15,19,23H,2-7,16-18H2,1H3/t19-/m1/s1
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Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of N-[3H]-methylhistamine from histamine H3 receptor in rat cortex membranes


Bioorg Med Chem Lett 22: 71-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.075
BindingDB Entry DOI: 10.7270/Q27M08C7
More data for this
Ligand-Target Pair
Leucine-rich repeat serine/threonine-protein kinase 2 (LRRK2)


(Homo sapiens (Human))
BDBM127896
PNG
(US8791130, 26)
Show SMILES CNc1nc(Nc2ccc(cc2OC)-c2c(C)noc2C)ncc1C(F)(F)F
Show InChI InChI=1S/C18H18F3N5O2/c1-9-15(10(2)28-26-9)11-5-6-13(14(7-11)27-4)24-17-23-8-12(18(19,20)21)16(22-3)25-17/h5-8H,1-4H3,(H2,22,23,24,25)
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Genentech, Inc.

US Patent


Assay Description
This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. ...


US Patent US8791130 (2014)


BindingDB Entry DOI: 10.7270/Q2K9367R
More data for this
Ligand-Target Pair
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