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Compile Data Set for Download or QSAR

Found 254 hits with Last Name = 'bryans' and Initial = 'j'   
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
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50256615
PNG
((R)-3-fluoro-1-((5-fluoro-1-(1H-imidazol-2-yl)-2,3...)
Show SMILES Fc1ccn(Cc2c3CC[C@@H](c4ncc[nH]4)c3ccc2F)n1 |r|
Show InChI InChI=1S/C16H14F2N4/c17-14-4-3-10-11(1-2-12(10)16-19-6-7-20-16)13(14)9-22-8-5-15(18)21-22/h3-8,12H,1-2,9H2,(H,19,20)/t12-/m1/s1
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5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to adrenergic alpha1A receptor (unknown origin)


Bioorg Med Chem Lett 18: 6437-40 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.066
BindingDB Entry DOI: 10.7270/Q2C24W91
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50256563
PNG
((R)-2-(5-chloro-4-(methoxymethyl)-2,3-dihydro-1H-i...)
Show SMILES COCc1c2CC[C@@H](c3ncc[nH]3)c2ccc1Cl |r|
Show InChI InChI=1S/C14H15ClN2O/c1-18-8-12-10-2-3-11(14-16-6-7-17-14)9(10)4-5-13(12)15/h4-7,11H,2-3,8H2,1H3,(H,16,17)/t11-/m1/s1
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83n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to adrenergic alpha1A receptor (unknown origin)


Bioorg Med Chem Lett 18: 6437-40 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.066
BindingDB Entry DOI: 10.7270/Q2C24W91
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50354912
PNG
(CHEMBL1837039)
Show SMILES CN(C)S(=O)(=O)N1Cc2nnc(C3CCN(CC3)c3ccccn3)n2-c2ccc(Cl)cc2C1
Show InChI InChI=1S/C22H26ClN7O2S/c1-27(2)33(31,32)29-14-17-13-18(23)6-7-19(17)30-21(15-29)25-26-22(30)16-8-11-28(12-9-16)20-5-3-4-10-24-20/h3-7,10,13,16H,8-9,11-12,14-15H2,1-2H3
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n/an/a 0.5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds...


Bioorg Med Chem Lett 21: 5684-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.038
BindingDB Entry DOI: 10.7270/Q2TB179T
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50354897
PNG
(CHEMBL1837041)
Show SMILES CS(=O)(=O)N1Cc2nnc(C3CCN(CC3)c3ccccn3)n2-c2ccc(Cl)cc2C1
Show InChI InChI=1S/C21H23ClN6O2S/c1-31(29,30)27-13-16-12-17(22)5-6-18(16)28-20(14-27)24-25-21(28)15-7-10-26(11-8-15)19-4-2-3-9-23-19/h2-6,9,12,15H,7-8,10-11,13-14H2,1H3
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n/an/a 1.30n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds...


Bioorg Med Chem Lett 21: 5684-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.038
BindingDB Entry DOI: 10.7270/Q2TB179T
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))
BDBM50401915
PNG
(CHEMBL2207212)
Show SMILES O=C(NCCCNc1nc(Nc2cnn(c2)C2CCC2)ncc1C1CC1)C1CCC1
Show InChI InChI=1S/C22H31N7O/c30-21(16-4-1-5-16)24-11-3-10-23-20-19(15-8-9-15)13-25-22(28-20)27-17-12-26-29(14-17)18-6-2-7-18/h12-16,18H,1-11H2,(H,24,30)(H2,23,25,27,28)
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MRC Technology

Curated by ChEMBL


Assay Description
Inhibition of TBK1 by radiometry


Bioorg Med Chem Lett 22: 7169-73 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.063
BindingDB Entry DOI: 10.7270/Q2TT4S45
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))
BDBM50401928
PNG
(CHEMBL2207195)
Show SMILES CN1CCN(CC1)C(=O)c1ccc(Nc2ncc(C3CC3)c(NCCCNC(=O)C3CCC3)n2)cc1
Show InChI InChI=1S/C27H37N7O2/c1-33-14-16-34(17-15-33)26(36)21-8-10-22(11-9-21)31-27-30-18-23(19-6-7-19)24(32-27)28-12-3-13-29-25(35)20-4-2-5-20/h8-11,18-20H,2-7,12-17H2,1H3,(H,29,35)(H2,28,30,31,32)
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MRC Technology

Curated by ChEMBL


Assay Description
Inhibition of TBK1 by radiometry


Bioorg Med Chem Lett 22: 7169-73 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.063
BindingDB Entry DOI: 10.7270/Q2TT4S45
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))
BDBM50401913
PNG
(CHEMBL2207214)
Show SMILES O=C(NCCCNc1nc(Nc2cnn(c2)C2CCOCC2)ncc1C1CC1)C1CCC1
Show InChI InChI=1S/C23H33N7O2/c31-22(17-3-1-4-17)25-10-2-9-24-21-20(16-5-6-16)14-26-23(29-21)28-18-13-27-30(15-18)19-7-11-32-12-8-19/h13-17,19H,1-12H2,(H,25,31)(H2,24,26,28,29)
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MRC Technology

Curated by ChEMBL


Assay Description
Inhibition of TBK1 by radiometry


Bioorg Med Chem Lett 22: 7169-73 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.063
BindingDB Entry DOI: 10.7270/Q2TT4S45
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))
BDBM50401907
PNG
(CHEMBL2207181)
Show SMILES Fc1cccc(Nc2ncc(Br)c(NCCCNC(=O)C3CCC3)n2)c1
Show InChI InChI=1S/C18H21BrFN5O/c19-15-11-23-18(24-14-7-2-6-13(20)10-14)25-16(15)21-8-3-9-22-17(26)12-4-1-5-12/h2,6-7,10-12H,1,3-5,8-9H2,(H,22,26)(H2,21,23,24,25)
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MRC Technology

Curated by ChEMBL


Assay Description
Inhibition of TBK1 by radiometry


Bioorg Med Chem Lett 22: 7169-73 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.063
BindingDB Entry DOI: 10.7270/Q2TT4S45
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50354913
PNG
(CHEMBL1837028)
Show SMILES Clc1cccc(Cn2c(Cn3nccn3)nnc2C2CCN(CC2)c2ccccn2)c1
Show InChI InChI=1S/C22H23ClN8/c23-19-5-3-4-17(14-19)15-30-21(16-31-25-10-11-26-31)27-28-22(30)18-7-12-29(13-8-18)20-6-1-2-9-24-20/h1-6,9-11,14,18H,7-8,12-13,15-16H2
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n/an/a 3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds...


Bioorg Med Chem Lett 21: 5684-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.038
BindingDB Entry DOI: 10.7270/Q2TB179T
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))
BDBM50401903
PNG
(CHEMBL2207194)
Show SMILES O=C(NCCCNc1nc(Nc2cccc(Cn3cncn3)c2)ncc1C1CC1)C1CCC1
Show InChI InChI=1S/C24H30N8O/c33-23(19-5-2-6-19)27-11-3-10-26-22-21(18-8-9-18)13-28-24(31-22)30-20-7-1-4-17(12-20)14-32-16-25-15-29-32/h1,4,7,12-13,15-16,18-19H,2-3,5-6,8-11,14H2,(H,27,33)(H2,26,28,30,31)
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MRC Technology

Curated by ChEMBL


Assay Description
Inhibition of TBK1 by radiometry


Bioorg Med Chem Lett 22: 7169-73 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.063
BindingDB Entry DOI: 10.7270/Q2TT4S45
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))
BDBM50401927
PNG
(CHEMBL2207199)
Show SMILES O=C(NCCCNc1nc(Nc2ccc(cc2)-n2cncn2)ncc1C1CC1)C1CCC1
Show InChI InChI=1S/C23H28N8O/c32-22(17-3-1-4-17)26-12-2-11-25-21-20(16-5-6-16)13-27-23(30-21)29-18-7-9-19(10-8-18)31-15-24-14-28-31/h7-10,13-17H,1-6,11-12H2,(H,26,32)(H2,25,27,29,30)
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MRC Technology

Curated by ChEMBL


Assay Description
Inhibition of TBK1 by radiometry


Bioorg Med Chem Lett 22: 7169-73 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.063
BindingDB Entry DOI: 10.7270/Q2TT4S45
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50354895
PNG
(CHEMBL1837038)
Show SMILES COC(=O)N1Cc2nnc(C3CCN(CC3)c3ccccn3)n2-c2ccc(Cl)cc2C1
Show InChI InChI=1S/C22H23ClN6O2/c1-31-22(30)28-13-16-12-17(23)5-6-18(16)29-20(14-28)25-26-21(29)15-7-10-27(11-8-15)19-4-2-3-9-24-19/h2-6,9,12,15H,7-8,10-11,13-14H2,1H3
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n/an/a 3.20n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds...


Bioorg Med Chem Lett 21: 5684-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.038
BindingDB Entry DOI: 10.7270/Q2TB179T
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))
BDBM50401918
PNG
(CHEMBL2207209)
Show SMILES CC(C)n1cc(Nc2ncc(C3CC3)c(NCCCNC(=O)C3CCC3)n2)cn1
Show InChI InChI=1S/C21H31N7O/c1-14(2)28-13-17(11-25-28)26-21-24-12-18(15-7-8-15)19(27-21)22-9-4-10-23-20(29)16-5-3-6-16/h11-16H,3-10H2,1-2H3,(H,23,29)(H2,22,24,26,27)
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n/an/a 4n/an/an/an/an/an/a



MRC Technology

Curated by ChEMBL


Assay Description
Inhibition of TBK1 by radiometry


Bioorg Med Chem Lett 22: 7169-73 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.063
BindingDB Entry DOI: 10.7270/Q2TT4S45
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))
BDBM50401914
PNG
(CHEMBL2207213)
Show SMILES O=C(NCCCNc1nc(Nc2cnn(c2)C2CCCC2)ncc1C1CC1)C1CCC1
Show InChI InChI=1S/C23H33N7O/c31-22(17-5-3-6-17)25-12-4-11-24-21-20(16-9-10-16)14-26-23(29-21)28-18-13-27-30(15-18)19-7-1-2-8-19/h13-17,19H,1-12H2,(H,25,31)(H2,24,26,28,29)
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MRC Technology

Curated by ChEMBL


Assay Description
Inhibition of TBK1 by radiometry


Bioorg Med Chem Lett 22: 7169-73 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.063
BindingDB Entry DOI: 10.7270/Q2TT4S45
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50354896
PNG
(CHEMBL1837040)
Show SMILES CC(=O)N1Cc2nnc(C3CCN(CC3)c3ccccn3)n2-c2ccc(Cl)cc2C1
Show InChI InChI=1S/C22H23ClN6O/c1-15(30)28-13-17-12-18(23)5-6-19(17)29-21(14-28)25-26-22(29)16-7-10-27(11-8-16)20-4-2-3-9-24-20/h2-6,9,12,16H,7-8,10-11,13-14H2,1H3
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n/an/a 4.80n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds...


Bioorg Med Chem Lett 21: 5684-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.038
BindingDB Entry DOI: 10.7270/Q2TB179T
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))
BDBM50401910
PNG
(CHEMBL2207217)
Show SMILES Brc1cnc(Nc2cccc(NC(=O)N3CCCC3)c2)nc1NCCCNC(=O)c1cccs1
Show InChI InChI=1S/C23H26BrN7O2S/c24-18-15-27-22(30-20(18)25-9-5-10-26-21(32)19-8-4-13-34-19)28-16-6-3-7-17(14-16)29-23(33)31-11-1-2-12-31/h3-4,6-8,13-15H,1-2,5,9-12H2,(H,26,32)(H,29,33)(H2,25,27,28,30)
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MRC Technology

Curated by ChEMBL


Assay Description
Inhibition of TBK1 by radiometry


Bioorg Med Chem Lett 22: 7169-73 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.063
BindingDB Entry DOI: 10.7270/Q2TT4S45
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))
BDBM50401902
PNG
(CHEMBL2207196)
Show SMILES CN(C)Cc1ccc(Nc2ncc(C3CC3)c(NCCCNC(=O)C3CCC3)n2)cc1
Show InChI InChI=1S/C24H34N6O/c1-30(2)16-17-7-11-20(12-8-17)28-24-27-15-21(18-9-10-18)22(29-24)25-13-4-14-26-23(31)19-5-3-6-19/h7-8,11-12,15,18-19H,3-6,9-10,13-14,16H2,1-2H3,(H,26,31)(H2,25,27,28,29)
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MRC Technology

Curated by ChEMBL


Assay Description
Inhibition of TBK1 by radiometry


Bioorg Med Chem Lett 22: 7169-73 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.063
BindingDB Entry DOI: 10.7270/Q2TT4S45
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))
BDBM50401900
PNG
(CHEMBL2207198)
Show SMILES O=C(NCCCNc1nc(Nc2ccc(cc2)N2CCOCC2)ncc1C1CC1)C1CCC1
Show InChI InChI=1S/C25H34N6O2/c32-24(19-3-1-4-19)27-12-2-11-26-23-22(18-5-6-18)17-28-25(30-23)29-20-7-9-21(10-8-20)31-13-15-33-16-14-31/h7-10,17-19H,1-6,11-16H2,(H,27,32)(H2,26,28,29,30)
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MRC Technology

Curated by ChEMBL


Assay Description
Inhibition of TBK1 by radiometry


Bioorg Med Chem Lett 22: 7169-73 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.063
BindingDB Entry DOI: 10.7270/Q2TT4S45
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50354894
PNG
(CHEMBL1837037)
Show SMILES CN1Cc2nnc(C3CCN(CC3)c3ccccn3)n2-c2ccc(Cl)cc2C1
Show InChI InChI=1S/C21H23ClN6/c1-26-13-16-12-17(22)5-6-18(16)28-20(14-26)24-25-21(28)15-7-10-27(11-8-15)19-4-2-3-9-23-19/h2-6,9,12,15H,7-8,10-11,13-14H2,1H3
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n/an/a 6.70n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds...


Bioorg Med Chem Lett 21: 5684-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.038
BindingDB Entry DOI: 10.7270/Q2TB179T
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))
BDBM50401922
PNG
(CHEMBL2207204)
Show SMILES O=C(NCCCNc1nc(Nc2ccc3CCN(Cc3c2)C2CC2)ncc1C1CC1)C1CCC1
Show InChI InChI=1S/C27H36N6O/c34-26(20-3-1-4-20)29-13-2-12-28-25-24(19-5-6-19)16-30-27(32-25)31-22-8-7-18-11-14-33(23-9-10-23)17-21(18)15-22/h7-8,15-16,19-20,23H,1-6,9-14,17H2,(H,29,34)(H2,28,30,31,32)
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MRC Technology

Curated by ChEMBL


Assay Description
Inhibition of TBK1 by radiometry


Bioorg Med Chem Lett 22: 7169-73 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.063
BindingDB Entry DOI: 10.7270/Q2TT4S45
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))
BDBM50401920
PNG
(CHEMBL2207206)
Show SMILES Cc1nn(C)c2cc(Nc3ncc(C4CC4)c(NCCCNC(=O)C4CCC4)n3)ccc12
Show InChI InChI=1S/C24H31N7O/c1-15-19-10-9-18(13-21(19)31(2)30-15)28-24-27-14-20(16-7-8-16)22(29-24)25-11-4-12-26-23(32)17-5-3-6-17/h9-10,13-14,16-17H,3-8,11-12H2,1-2H3,(H,26,32)(H2,25,27,28,29)
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MRC Technology

Curated by ChEMBL


Assay Description
Inhibition of TBK1 by radiometry


Bioorg Med Chem Lett 22: 7169-73 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.063
BindingDB Entry DOI: 10.7270/Q2TT4S45
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))
BDBM50401917
PNG
(CHEMBL2207210)
Show SMILES CCn1cc(Nc2ncc(C3CC3)c(NCCCNC(=O)C3CCC3)n2)cn1
Show InChI InChI=1S/C20H29N7O/c1-2-27-13-16(11-24-27)25-20-23-12-17(14-7-8-14)18(26-20)21-9-4-10-22-19(28)15-5-3-6-15/h11-15H,2-10H2,1H3,(H,22,28)(H2,21,23,25,26)
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MRC Technology

Curated by ChEMBL


Assay Description
Inhibition of TBK1 by radiometry


Bioorg Med Chem Lett 22: 7169-73 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.063
BindingDB Entry DOI: 10.7270/Q2TT4S45
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))
BDBM50401911
PNG
(CHEMBL2207216)
Show SMILES CC(C)N1CCC(CC1)n1cc(Nc2ncc(C3CC3)c(NCCCNC(=O)C3CCC3)n2)cn1
Show InChI InChI=1S/C26H40N8O/c1-18(2)33-13-9-22(10-14-33)34-17-21(15-30-34)31-26-29-16-23(19-7-8-19)24(32-26)27-11-4-12-28-25(35)20-5-3-6-20/h15-20,22H,3-14H2,1-2H3,(H,28,35)(H2,27,29,31,32)
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MRC Technology

Curated by ChEMBL


Assay Description
Inhibition of TBK1 by radiometry


Bioorg Med Chem Lett 22: 7169-73 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.063
BindingDB Entry DOI: 10.7270/Q2TT4S45
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))
BDBM50401901
PNG
(CHEMBL2207197)
Show SMILES CN1CCC(CC1)c1ccc(Nc2ncc(C3CC3)c(NCCCNC(=O)C3CCC3)n2)cc1
Show InChI InChI=1S/C27H38N6O/c1-33-16-12-20(13-17-33)19-8-10-23(11-9-19)31-27-30-18-24(21-6-7-21)25(32-27)28-14-3-15-29-26(34)22-4-2-5-22/h8-11,18,20-22H,2-7,12-17H2,1H3,(H,29,34)(H2,28,30,31,32)
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MRC Technology

Curated by ChEMBL


Assay Description
Inhibition of TBK1 by radiometry


Bioorg Med Chem Lett 22: 7169-73 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.063
BindingDB Entry DOI: 10.7270/Q2TT4S45
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))
BDBM50401899
PNG
(CHEMBL2207208)
Show SMILES Cn1cc(Nc2ncc(C3CC3)c(NCCCNC(=O)C3CCC3)n2)cn1
Show InChI InChI=1S/C19H27N7O/c1-26-12-15(10-23-26)24-19-22-11-16(13-6-7-13)17(25-19)20-8-3-9-21-18(27)14-4-2-5-14/h10-14H,2-9H2,1H3,(H,21,27)(H2,20,22,24,25)
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MRC Technology

Curated by ChEMBL


Assay Description
Inhibition of TBK1 by radiometry


Bioorg Med Chem Lett 22: 7169-73 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.063
BindingDB Entry DOI: 10.7270/Q2TT4S45
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))
BDBM50401908
PNG
(CHEMBL2207180)
Show SMILES Fc1cccc(Nc2ncc(Br)c(NCCCNC(=O)C3CCCC3)n2)c1
Show InChI InChI=1S/C19H23BrFN5O/c20-16-12-24-19(25-15-8-3-7-14(21)11-15)26-17(16)22-9-4-10-23-18(27)13-5-1-2-6-13/h3,7-8,11-13H,1-2,4-6,9-10H2,(H,23,27)(H2,22,24,25,26)
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MRC Technology

Curated by ChEMBL


Assay Description
Inhibition of TBK1 by radiometry


Bioorg Med Chem Lett 22: 7169-73 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.063
BindingDB Entry DOI: 10.7270/Q2TT4S45
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))
BDBM50401906
PNG
(CHEMBL2207187)
Show SMILES Fc1cccc(Nc2ncc(C3CC3)c(NCCCNC(=O)C3CCC3)n2)c1
Show InChI InChI=1S/C21H26FN5O/c22-16-6-2-7-17(12-16)26-21-25-13-18(14-8-9-14)19(27-21)23-10-3-11-24-20(28)15-4-1-5-15/h2,6-7,12-15H,1,3-5,8-11H2,(H,24,28)(H2,23,25,26,27)
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MRC Technology

Curated by ChEMBL


Assay Description
Inhibition of TBK1 by radiometry


Bioorg Med Chem Lett 22: 7169-73 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.063
BindingDB Entry DOI: 10.7270/Q2TT4S45
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))
BDBM50401912
PNG
(CHEMBL2207215)
Show SMILES O=C(NCCCNc1nc(Nc2cnn(CCN3CCOCC3)c2)ncc1C1CC1)C1CCC1
Show InChI InChI=1S/C24H36N8O2/c33-23(19-3-1-4-19)26-8-2-7-25-22-21(18-5-6-18)16-27-24(30-22)29-20-15-28-32(17-20)10-9-31-11-13-34-14-12-31/h15-19H,1-14H2,(H,26,33)(H2,25,27,29,30)
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MRC Technology

Curated by ChEMBL


Assay Description
Inhibition of TBK1 by radiometry


Bioorg Med Chem Lett 22: 7169-73 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.063
BindingDB Entry DOI: 10.7270/Q2TT4S45
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))
BDBM50401909
PNG
(CHEMBL2207218)
Show SMILES Fc1cccc(Nc2ncc(Br)c(NCCCNC(=O)c3cccs3)n2)c1
Show InChI InChI=1S/C18H17BrFN5OS/c19-14-11-23-18(24-13-5-1-4-12(20)10-13)25-16(14)21-7-3-8-22-17(26)15-6-2-9-27-15/h1-2,4-6,9-11H,3,7-8H2,(H,22,26)(H2,21,23,24,25)
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MRC Technology

Curated by ChEMBL


Assay Description
Inhibition of TBK1 by radiometry


Bioorg Med Chem Lett 22: 7169-73 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.063
BindingDB Entry DOI: 10.7270/Q2TT4S45
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))
BDBM50401924
PNG
(CHEMBL2207202)
Show SMILES O=C(NCCCNc1nc(Nc2ccc(CN3CCCCC3)nc2)ncc1C1CC1)C1CCC1
Show InChI InChI=1S/C26H37N7O/c34-25(20-6-4-7-20)28-13-5-12-27-24-23(19-8-9-19)17-30-26(32-24)31-21-10-11-22(29-16-21)18-33-14-2-1-3-15-33/h10-11,16-17,19-20H,1-9,12-15,18H2,(H,28,34)(H2,27,30,31,32)
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MRC Technology

Curated by ChEMBL


Assay Description
Inhibition of TBK1 by radiometry


Bioorg Med Chem Lett 22: 7169-73 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.063
BindingDB Entry DOI: 10.7270/Q2TT4S45
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50354914
PNG
(CHEMBL1837017)
Show SMILES Cc1nnc(C2CCN(CC2)c2ccccn2)n1-c1ccc(Cl)cc1
Show InChI InChI=1S/C19H20ClN5/c1-14-22-23-19(25(14)17-7-5-16(20)6-8-17)15-9-12-24(13-10-15)18-4-2-3-11-21-18/h2-8,11,15H,9-10,12-13H2,1H3
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds...


Bioorg Med Chem Lett 21: 5684-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.038
BindingDB Entry DOI: 10.7270/Q2TB179T
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))
BDBM50401916
PNG
(CHEMBL2207211)
Show SMILES O=C(NCCCNc1nc(Nc2cnn(c2)C2CC2)ncc1C1CC1)C1CCC1
Show InChI InChI=1S/C21H29N7O/c29-20(15-3-1-4-15)23-10-2-9-22-19-18(14-5-6-14)12-24-21(27-19)26-16-11-25-28(13-16)17-7-8-17/h11-15,17H,1-10H2,(H,23,29)(H2,22,24,26,27)
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MRC Technology

Curated by ChEMBL


Assay Description
Inhibition of TBK1 by radiometry


Bioorg Med Chem Lett 22: 7169-73 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.063
BindingDB Entry DOI: 10.7270/Q2TT4S45
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))
BDBM50401905
PNG
(CHEMBL2207192)
Show SMILES O=C(NCCCNc1nc(Nc2cccc(c2)-c2cnco2)ncc1C1CC1)C1CCC1
Show InChI InChI=1S/C24H28N6O2/c31-23(17-4-1-5-17)27-11-3-10-26-22-20(16-8-9-16)13-28-24(30-22)29-19-7-2-6-18(12-19)21-14-25-15-32-21/h2,6-7,12-17H,1,3-5,8-11H2,(H,27,31)(H2,26,28,29,30)
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MRC Technology

Curated by ChEMBL


Assay Description
Inhibition of TBK1 by radiometry


Bioorg Med Chem Lett 22: 7169-73 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.063
BindingDB Entry DOI: 10.7270/Q2TT4S45
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase c-TAK1


(Homo sapiens (Human))
BDBM50401900
PNG
(CHEMBL2207198)
Show SMILES O=C(NCCCNc1nc(Nc2ccc(cc2)N2CCOCC2)ncc1C1CC1)C1CCC1
Show InChI InChI=1S/C25H34N6O2/c32-24(19-3-1-4-19)27-12-2-11-26-23-22(18-5-6-18)17-28-25(30-23)29-20-7-9-21(10-8-20)31-13-15-33-16-14-31/h7-10,17-19H,1-6,11-16H2,(H,27,32)(H2,26,28,29,30)
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MRC Technology

Curated by ChEMBL


Assay Description
Inhibition of MARK3


Bioorg Med Chem Lett 22: 7169-73 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.063
BindingDB Entry DOI: 10.7270/Q2TT4S45
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))
BDBM50401926
PNG
(CHEMBL2207200)
Show SMILES O=C(NCCCNc1nc(Nc2cccnc2)ncc1C1CC1)C1CCC1
Show InChI InChI=1S/C20H26N6O/c27-19(15-4-1-5-15)23-11-3-10-22-18-17(14-7-8-14)13-24-20(26-18)25-16-6-2-9-21-12-16/h2,6,9,12-15H,1,3-5,7-8,10-11H2,(H,23,27)(H2,22,24,25,26)
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MRC Technology

Curated by ChEMBL


Assay Description
Inhibition of TBK1 by radiometry


Bioorg Med Chem Lett 22: 7169-73 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.063
BindingDB Entry DOI: 10.7270/Q2TT4S45
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50114031
PNG
((2S)-1-[(2R,3S)-5-chloro-3-(2-chlorophenyl)-1-(3,4...)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)N1[C@@H](C(=O)N2CCC[C@H]2C(N)=O)[C@](O)(c2cc(Cl)ccc12)c1ccccc1Cl |r|
Show InChI InChI=1S/C28H27Cl2N3O7S/c1-39-23-12-10-17(15-24(23)40-2)41(37,38)33-21-11-9-16(29)14-19(21)28(36,18-6-3-4-7-20(18)30)25(33)27(35)32-13-5-8-22(32)26(31)34/h3-4,6-7,9-12,14-15,22,25,36H,5,8,13H2,1-2H3,(H2,31,34)/t22-,25-,28+/m0/s1
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds...


Bioorg Med Chem Lett 21: 5684-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.038
BindingDB Entry DOI: 10.7270/Q2TB179T
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))
BDBM50401925
PNG
(CHEMBL2207201)
Show SMILES O=C(NCCCNc1nc(Nc2ccc(nc2)N2CCOCC2)ncc1C1CC1)C1CCC1
Show InChI InChI=1S/C24H33N7O2/c32-23(18-3-1-4-18)26-10-2-9-25-22-20(17-5-6-17)16-28-24(30-22)29-19-7-8-21(27-15-19)31-11-13-33-14-12-31/h7-8,15-18H,1-6,9-14H2,(H,26,32)(H2,25,28,29,30)
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MRC Technology

Curated by ChEMBL


Assay Description
Inhibition of TBK1 by radiometry


Bioorg Med Chem Lett 22: 7169-73 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.063
BindingDB Entry DOI: 10.7270/Q2TT4S45
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))
BDBM50401921
PNG
(CHEMBL2207205)
Show SMILES Cn1ncc2cc(Nc3ncc(C4CC4)c(NCCCNC(=O)C4CCC4)n3)ccc12
Show InChI InChI=1S/C23H29N7O/c1-30-20-9-8-18(12-17(20)13-27-30)28-23-26-14-19(15-6-7-15)21(29-23)24-10-3-11-25-22(31)16-4-2-5-16/h8-9,12-16H,2-7,10-11H2,1H3,(H,25,31)(H2,24,26,28,29)
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MRC Technology

Curated by ChEMBL


Assay Description
Inhibition of TBK1 by radiometry


Bioorg Med Chem Lett 22: 7169-73 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.063
BindingDB Entry DOI: 10.7270/Q2TT4S45
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50354915
PNG
(CHEMBL1837022)
Show SMILES CCCCc1nnc(C2CCN(CC2)c2ccccn2)n1Cc1ccccc1
Show InChI InChI=1S/C23H29N5/c1-2-3-11-22-25-26-23(28(22)18-19-9-5-4-6-10-19)20-13-16-27(17-14-20)21-12-7-8-15-24-21/h4-10,12,15,20H,2-3,11,13-14,16-18H2,1H3
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds...


Bioorg Med Chem Lett 21: 5684-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.038
BindingDB Entry DOI: 10.7270/Q2TB179T
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50354916
PNG
(CHEMBL1837031)
Show SMILES Clc1ccc-2c(COCc3nnc(C4CCN(CC4)c4ccccn4)n-23)c1
Show InChI InChI=1S/C20H20ClN5O/c21-16-4-5-17-15(11-16)12-27-13-19-23-24-20(26(17)19)14-6-9-25(10-7-14)18-3-1-2-8-22-18/h1-5,8,11,14H,6-7,9-10,12-13H2
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds...


Bioorg Med Chem Lett 21: 5684-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.038
BindingDB Entry DOI: 10.7270/Q2TB179T
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50354917
PNG
(CHEMBL1837027)
Show SMILES C(c1nnc(C2CCN(CC2)c2ccccn2)n1Cc1ccccc1)n1nccn1
Show InChI InChI=1S/C22H24N8/c1-2-6-18(7-3-1)16-29-21(17-30-24-12-13-25-30)26-27-22(29)19-9-14-28(15-10-19)20-8-4-5-11-23-20/h1-8,11-13,19H,9-10,14-17H2
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n/an/a 18n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds...


Bioorg Med Chem Lett 21: 5684-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.038
BindingDB Entry DOI: 10.7270/Q2TB179T
More data for this
Ligand-Target Pair
Voltage-dependent calcium channel alpha2delta subunit


(Sus scrofa)
BDBM50305900
PNG
((+)-2-((1S,5S,6R)-6-(aminomethyl)bicyclo[3.2.0]hep...)
Show SMILES NC[C@@]1(CC(O)=O)C[C@@H]2CCC[C@H]12 |r|
Show InChI InChI=1S/C10H17NO2/c11-6-10(5-9(12)13)4-7-2-1-3-8(7)10/h7-8H,1-6,11H2,(H,12,13)/t7-,8-,10-/m0/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]gabapentin from calcium channel alpha2delta in pig cerebral cortex membrane after 30 mins


Bioorg Med Chem Lett 20: 461-4 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.118
BindingDB Entry DOI: 10.7270/Q25H7GCQ
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50354898
PNG
(CHEMBL1834004)
Show SMILES Cc1ccc-2c(COCc3nnc(C4CCN(CC4)c4ccccn4)n-23)c1
Show InChI InChI=1S/C21H23N5O/c1-15-5-6-18-17(12-15)13-27-14-20-23-24-21(26(18)20)16-7-10-25(11-8-16)19-4-2-3-9-22-19/h2-6,9,12,16H,7-8,10-11,13-14H2,1H3
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n/an/a 20n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds...


Bioorg Med Chem Lett 21: 5684-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.038
BindingDB Entry DOI: 10.7270/Q2TB179T
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50354918
PNG
(CHEMBL1837023)
Show SMILES CCOCc1nnc(C2CCN(CC2)c2ccccn2)n1Cc1ccccc1
Show InChI InChI=1S/C22H27N5O/c1-2-28-17-21-24-25-22(27(21)16-18-8-4-3-5-9-18)19-11-14-26(15-12-19)20-10-6-7-13-23-20/h3-10,13,19H,2,11-12,14-17H2,1H3
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds...


Bioorg Med Chem Lett 21: 5684-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.038
BindingDB Entry DOI: 10.7270/Q2TB179T
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase c-TAK1


(Homo sapiens (Human))
BDBM50401899
PNG
(CHEMBL2207208)
Show SMILES Cn1cc(Nc2ncc(C3CC3)c(NCCCNC(=O)C3CCC3)n2)cn1
Show InChI InChI=1S/C19H27N7O/c1-26-12-15(10-23-26)24-19-22-11-16(13-6-7-13)17(25-19)20-8-3-9-21-18(27)14-4-2-5-14/h10-14H,2-9H2,1H3,(H,21,27)(H2,20,22,24,25)
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n/an/a 20n/an/an/an/an/an/a



MRC Technology

Curated by ChEMBL


Assay Description
Inhibition of MARK3


Bioorg Med Chem Lett 22: 7169-73 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.063
BindingDB Entry DOI: 10.7270/Q2TT4S45
More data for this
Ligand-Target Pair
Voltage-dependent calcium channel alpha2delta subunit


(Sus scrofa)
BDBM50305887
PNG
(3,4-trans-2-(1-(aminomethyl)-3,4-dimethylcyclopent...)
Show SMILES C[C@H]1CC(CN)(CC(O)=O)C[C@@H]1C |r|
Show InChI InChI=1S/C10H19NO2/c1-7-3-10(6-11,4-8(7)2)5-9(12)13/h7-8H,3-6,11H2,1-2H3,(H,12,13)/t7-,8-/m0/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]gabapentin from calcium channel alpha2delta in pig cerebral cortex membrane after 30 mins


Bioorg Med Chem Lett 20: 461-4 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.118
BindingDB Entry DOI: 10.7270/Q25H7GCQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))
BDBM50401939
PNG
(CHEMBL2207178)
Show SMILES Fc1cccc(Nc2ncc(Br)c(NCCCNC(=O)c3cnccn3)n2)c1
Show InChI InChI=1S/C18H17BrFN7O/c19-14-10-25-18(26-13-4-1-3-12(20)9-13)27-16(14)23-5-2-6-24-17(28)15-11-21-7-8-22-15/h1,3-4,7-11H,2,5-6H2,(H,24,28)(H2,23,25,26,27)
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MRC Technology

Curated by ChEMBL


Assay Description
Inhibition of TBK1 by radiometry


Bioorg Med Chem Lett 22: 7169-73 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.063
BindingDB Entry DOI: 10.7270/Q2TT4S45
More data for this
Ligand-Target Pair
Voltage-dependent calcium channel alpha2delta subunit


(Sus scrofa)
BDBM50305894
PNG
((+/-)-2-((6S)-6-(aminomethyl)bicyclo[3.2.0]heptan-...)
Show SMILES NC[C@]1(CC(O)=O)CC2CCCC12 |r|
Show InChI InChI=1S/C10H17NO2/c11-6-10(5-9(12)13)4-7-2-1-3-8(7)10/h7-8H,1-6,11H2,(H,12,13)/t7?,8?,10-/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]gabapentin from calcium channel alpha2delta in pig cerebral cortex membrane after 30 mins


Bioorg Med Chem Lett 20: 461-4 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.118
BindingDB Entry DOI: 10.7270/Q25H7GCQ
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50354899
PNG
(CHEMBL1837024)
Show SMILES C(N1CCOCC1)c1nnc(C2CCN(CC2)c2ccccn2)n1Cc1ccccc1
Show InChI InChI=1S/C24H30N6O/c1-2-6-20(7-3-1)18-30-23(19-28-14-16-31-17-15-28)26-27-24(30)21-9-12-29(13-10-21)22-8-4-5-11-25-22/h1-8,11,21H,9-10,12-19H2
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Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release after 30 seconds...


Bioorg Med Chem Lett 21: 5684-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.038
BindingDB Entry DOI: 10.7270/Q2TB179T
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50401910
PNG
(CHEMBL2207217)
Show SMILES Brc1cnc(Nc2cccc(NC(=O)N3CCCC3)c2)nc1NCCCNC(=O)c1cccs1
Show InChI InChI=1S/C23H26BrN7O2S/c24-18-15-27-22(30-20(18)25-9-5-10-26-21(32)19-8-4-13-34-19)28-16-6-3-7-17(14-16)29-23(33)31-11-1-2-12-31/h3-4,6-8,13-15H,1-2,5,9-12H2,(H,26,32)(H,29,33)(H2,25,27,28,30)
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MRC Technology

Curated by ChEMBL


Assay Description
Inhibition of PDK1 by radiometry


Bioorg Med Chem Lett 22: 7169-73 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.063
BindingDB Entry DOI: 10.7270/Q2TT4S45
More data for this
Ligand-Target Pair
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