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Compile Data Set for Download or QSAR

Found 1245 hits with Last Name = 'lampe' and Initial = 'jw'   
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
Rho kinase 2 (ROCKII)


(Homo sapiens (Human))
BDBM97666
PNG
(US8476295, 1.1.04)
Show SMILES Cc1ccc(CN2C3CCC2CC(C3)Nc2ccc3[nH]ncc3c2)cc1OCCO |THB:14:12:8.9:6|
Show InChI InChI=1S/C24H30N4O2/c1-16-2-3-17(10-24(16)30-9-8-29)15-28-21-5-6-22(28)13-20(12-21)26-19-4-7-23-18(11-19)14-25-27-23/h2-4,7,10-11,14,20-22,26,29H,5-6,8-9,12-13,15H2,1H3,(H,25,27)
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US Patent
10n/an/an/an/an/an/a7.2n/a



Inspire

US Patent


Assay Description
Inhibition of Rho kinase 2 and Rho kinase I activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073).


US Patent US8476295 (2013)


BindingDB Entry DOI: 10.7270/Q2H993TS
More data for this
Ligand-Target Pair
Rho kinase 2 (ROCKII)


(Homo sapiens (Human))
BDBM97664
PNG
(US8476295, 1.1.02)
Show SMILES Cc1ccc(CN2C3CCC2CC(C3)Nc2ccc3[nH]ncc3c2)cc1 |THB:14:12:8.9:6|
Show InChI InChI=1S/C22H26N4/c1-15-2-4-16(5-3-15)14-26-20-7-8-21(26)12-19(11-20)24-18-6-9-22-17(10-18)13-23-25-22/h2-6,9-10,13,19-21,24H,7-8,11-12,14H2,1H3,(H,23,25)
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20n/an/an/an/an/an/a7.2n/a



Inspire

US Patent


Assay Description
Inhibition of Rho kinase 2 and Rho kinase I activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073).


US Patent US8476295 (2013)


BindingDB Entry DOI: 10.7270/Q2H993TS
More data for this
Ligand-Target Pair
Rho kinase 2 (ROCKII)


(Homo sapiens (Human))
BDBM97665
PNG
(US8476295, 1.1.03)
Show SMILES OCCOc1cccc(CN2C3CCC2CC(C3)Nc2ccc3[nH]ncc3c2)c1 |THB:18:16:12.13:10|
Show InChI InChI=1S/C23H28N4O2/c28-8-9-29-22-3-1-2-16(10-22)15-27-20-5-6-21(27)13-19(12-20)25-18-4-7-23-17(11-18)14-24-26-23/h1-4,7,10-11,14,19-21,25,28H,5-6,8-9,12-13,15H2,(H,24,26)
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21n/an/an/an/an/an/a7.2n/a



Inspire

US Patent


Assay Description
Inhibition of Rho kinase 2 and Rho kinase I activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073).


US Patent US8476295 (2013)


BindingDB Entry DOI: 10.7270/Q2H993TS
More data for this
Ligand-Target Pair
Rho kinase 2 (ROCKII)


(Homo sapiens (Human))
BDBM97663
PNG
(US8476295, 1.1.01)
Show SMILES C(N1C2CCC1CC(C2)Nc1ccc2[nH]ncc2c1)c1ccccc1 |THB:9:7:3.4:1|
Show InChI InChI=1S/C21H24N4/c1-2-4-15(5-3-1)14-25-19-7-8-20(25)12-18(11-19)23-17-6-9-21-16(10-17)13-22-24-21/h1-6,9-10,13,18-20,23H,7-8,11-12,14H2,(H,22,24)
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29n/an/an/an/an/an/a7.2n/a



Inspire

US Patent


Assay Description
Inhibition of Rho kinase 2 and Rho kinase I activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073).


US Patent US8476295 (2013)


BindingDB Entry DOI: 10.7270/Q2H993TS
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1 (ROCK1)


(Homo Sapiens (Human))
BDBM97666
PNG
(US8476295, 1.1.04)
Show SMILES Cc1ccc(CN2C3CCC2CC(C3)Nc2ccc3[nH]ncc3c2)cc1OCCO |THB:14:12:8.9:6|
Show InChI InChI=1S/C24H30N4O2/c1-16-2-3-17(10-24(16)30-9-8-29)15-28-21-5-6-22(28)13-20(12-21)26-19-4-7-23-18(11-19)14-25-27-23/h2-4,7,10-11,14,20-22,26,29H,5-6,8-9,12-13,15H2,1H3,(H,25,27)
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35n/an/an/an/an/an/a7.2n/a



Inspire

US Patent


Assay Description
Inhibition of Rho kinase 2 and Rho kinase I activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073).


US Patent US8476295 (2013)


BindingDB Entry DOI: 10.7270/Q2H993TS
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1 (ROCK1)


(Homo Sapiens (Human))
BDBM97665
PNG
(US8476295, 1.1.03)
Show SMILES OCCOc1cccc(CN2C3CCC2CC(C3)Nc2ccc3[nH]ncc3c2)c1 |THB:18:16:12.13:10|
Show InChI InChI=1S/C23H28N4O2/c28-8-9-29-22-3-1-2-16(10-22)15-27-20-5-6-21(27)13-19(12-20)25-18-4-7-23-17(11-18)14-24-26-23/h1-4,7,10-11,14,19-21,25,28H,5-6,8-9,12-13,15H2,(H,24,26)
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59n/an/an/an/an/an/a7.2n/a



Inspire

US Patent


Assay Description
Inhibition of Rho kinase 2 and Rho kinase I activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073).


US Patent US8476295 (2013)


BindingDB Entry DOI: 10.7270/Q2H993TS
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1 (ROCK1)


(Homo Sapiens (Human))
BDBM97663
PNG
(US8476295, 1.1.01)
Show SMILES C(N1C2CCC1CC(C2)Nc1ccc2[nH]ncc2c1)c1ccccc1 |THB:9:7:3.4:1|
Show InChI InChI=1S/C21H24N4/c1-2-4-15(5-3-1)14-25-19-7-8-20(25)12-18(11-19)23-17-6-9-21-16(10-17)13-22-24-21/h1-6,9-10,13,18-20,23H,7-8,11-12,14H2,(H,22,24)
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72n/an/an/an/an/an/a7.2n/a



Inspire

US Patent


Assay Description
Inhibition of Rho kinase 2 and Rho kinase I activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073).


US Patent US8476295 (2013)


BindingDB Entry DOI: 10.7270/Q2H993TS
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1 (ROCK1)


(Homo Sapiens (Human))
BDBM97664
PNG
(US8476295, 1.1.02)
Show SMILES Cc1ccc(CN2C3CCC2CC(C3)Nc2ccc3[nH]ncc3c2)cc1 |THB:14:12:8.9:6|
Show InChI InChI=1S/C22H26N4/c1-15-2-4-16(5-3-15)14-26-20-7-8-21(26)12-19(11-20)24-18-6-9-22-17(10-18)13-23-25-22/h2-6,9-10,13,19-21,24H,7-8,11-12,14H2,1H3,(H,23,25)
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91n/an/an/an/an/an/a7.2n/a



Inspire

US Patent


Assay Description
Inhibition of Rho kinase 2 and Rho kinase I activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073).


US Patent US8476295 (2013)


BindingDB Entry DOI: 10.7270/Q2H993TS
More data for this
Ligand-Target Pair
Rho kinase 2 (ROCKII)


(Homo sapiens (Human))
BDBM97667
PNG
(US8476295, 2.1.01)
Show SMILES C(N1C2CCC1CC(C2)Nc1cccc2[nH]ncc12)c1ccccc1 |THB:9:7:3.4:1|
Show InChI InChI=1S/C23H25N3/c1-2-5-17(6-3-1)16-26-20-9-10-21(26)14-19(13-20)25-23-8-4-7-18-15-24-12-11-22(18)23/h1-8,11-12,15,19-21,25H,9-10,13-14,16H2
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220n/an/an/an/an/an/a7.2n/a



Inspire

US Patent


Assay Description
Inhibition of Rho kinase 2 and Rho kinase I activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073).


US Patent US8476295 (2013)


BindingDB Entry DOI: 10.7270/Q2H993TS
More data for this
Ligand-Target Pair
Rho kinase 2 (ROCKII)


(Homo sapiens (Human))
BDBM97668
PNG
(US8476295, 3.1.01)
Show SMILES C(N1CC2CCC1C2Nc1ccc2[nH]ncc2c1)c1ccccc1 |TLB:0:1:5.4:7,8:7:1.2:5.4|
Show InChI InChI=1S/C20H22N4/c1-2-4-14(5-3-1)12-24-13-15-6-9-19(24)20(15)22-17-7-8-18-16(10-17)11-21-23-18/h1-5,7-8,10-11,15,19-20,22H,6,9,12-13H2,(H,21,23)
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464n/an/an/an/an/an/a7.2n/a



Inspire

US Patent


Assay Description
Inhibition of Rho kinase 2 and Rho kinase I activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073).


US Patent US8476295 (2013)


BindingDB Entry DOI: 10.7270/Q2H993TS
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1 (ROCK1)


(Homo Sapiens (Human))
BDBM97667
PNG
(US8476295, 2.1.01)
Show SMILES C(N1C2CCC1CC(C2)Nc1cccc2[nH]ncc12)c1ccccc1 |THB:9:7:3.4:1|
Show InChI InChI=1S/C23H25N3/c1-2-5-17(6-3-1)16-26-20-9-10-21(26)14-19(13-20)25-23-8-4-7-18-15-24-12-11-22(18)23/h1-8,11-12,15,19-21,25H,9-10,13-14,16H2
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806n/an/an/an/an/an/a7.2n/a



Inspire

US Patent


Assay Description
Inhibition of Rho kinase 2 and Rho kinase I activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073).


US Patent US8476295 (2013)


BindingDB Entry DOI: 10.7270/Q2H993TS
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1 (ROCK1)


(Homo Sapiens (Human))
BDBM97668
PNG
(US8476295, 3.1.01)
Show SMILES C(N1CC2CCC1C2Nc1ccc2[nH]ncc2c1)c1ccccc1 |TLB:0:1:5.4:7,8:7:1.2:5.4|
Show InChI InChI=1S/C20H22N4/c1-2-4-14(5-3-1)12-24-13-15-6-9-19(24)20(15)22-17-7-8-18-16(10-17)11-21-23-18/h1-5,7-8,10-11,15,19-20,22H,6,9,12-13H2,(H,21,23)
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976n/an/an/an/an/an/a7.2n/a



Inspire

US Patent


Assay Description
Inhibition of Rho kinase 2 and Rho kinase I activity was determined using the IMAP Screening Express Kit (Molecular Devices product number #8073).


US Patent US8476295 (2013)


BindingDB Entry DOI: 10.7270/Q2H993TS
More data for this
Ligand-Target Pair
Protein kinase C, eta


(Homo sapiens (Human))
BDBM3183
PNG
(2-({2,6-dihydroxy-4-[({2-[(4-hydroxybenzene)amido]...)
Show SMILES OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)OC1CCCC1NC(=O)c1ccc(O)cc1
Show InChI InChI=1S/C27H23NO10/c29-15-9-7-13(8-10-15)25(34)28-17-4-2-6-21(17)38-27(37)14-11-19(31)23(20(32)12-14)24(33)22-16(26(35)36)3-1-5-18(22)30/h1,3,5,7-12,17,21,29-32H,2,4,6H2,(H,28,34)(H,35,36)
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n/an/a 0.600n/an/an/an/a7.530



Sphinx Laboratories



Assay Description
PKC was assayed by quantitating the incorporation of 32P from [gamma-32P]ATP into histone type IIIs.


J Med Chem 39: 5215-27 (1996)


Article DOI: 10.1021/jm960581w
BindingDB Entry DOI: 10.7270/Q2G73BVV
More data for this
Ligand-Target Pair
Protein kinase C delta type


(Homo sapiens (Human))
BDBM3153
PNG
(2-{[2,6-dihydroxy-4-({[(1R,2R)-2-[(4-hydroxybenzen...)
Show SMILES OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CCC[C@H]1NC(=O)c1ccc(O)cc1 |r|
Show InChI InChI=1S/C27H23NO10/c29-15-9-7-13(8-10-15)25(34)28-17-4-2-6-21(17)38-27(37)14-11-19(31)23(20(32)12-14)24(33)22-16(26(35)36)3-1-5-18(22)30/h1,3,5,7-12,17,21,29-32H,2,4,6H2,(H,28,34)(H,35,36)/t17-,21-/m1/s1
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n/an/a 0.900n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Human Protein kinase C delta


Bioorg Med Chem Lett 5: 1839-1842 (1995)


Article DOI: 10.1016/0960-894X(95)00303-B
BindingDB Entry DOI: 10.7270/Q2QN66R9
More data for this
Ligand-Target Pair
Protein kinase C delta type


(Homo sapiens (Human))
BDBM3183
PNG
(2-({2,6-dihydroxy-4-[({2-[(4-hydroxybenzene)amido]...)
Show SMILES OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)OC1CCCC1NC(=O)c1ccc(O)cc1
Show InChI InChI=1S/C27H23NO10/c29-15-9-7-13(8-10-15)25(34)28-17-4-2-6-21(17)38-27(37)14-11-19(31)23(20(32)12-14)24(33)22-16(26(35)36)3-1-5-18(22)30/h1,3,5,7-12,17,21,29-32H,2,4,6H2,(H,28,34)(H,35,36)
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n/an/a 0.900n/an/an/an/a7.530



Sphinx Laboratories



Assay Description
PKC was assayed by quantitating the incorporation of 32P from [gamma-32P]ATP into histone type IIIs.


J Med Chem 39: 5215-27 (1996)


Article DOI: 10.1021/jm960581w
BindingDB Entry DOI: 10.7270/Q2G73BVV
More data for this
Ligand-Target Pair
Protein kinase C delta type


(Homo sapiens (Human))
BDBM3153
PNG
(2-{[2,6-dihydroxy-4-({[(1R,2R)-2-[(4-hydroxybenzen...)
Show SMILES OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CCC[C@H]1NC(=O)c1ccc(O)cc1 |r|
Show InChI InChI=1S/C27H23NO10/c29-15-9-7-13(8-10-15)25(34)28-17-4-2-6-21(17)38-27(37)14-11-19(31)23(20(32)12-14)24(33)22-16(26(35)36)3-1-5-18(22)30/h1,3,5,7-12,17,21,29-32H,2,4,6H2,(H,28,34)(H,35,36)/t17-,21-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of protein kinase C delta


Bioorg Med Chem Lett 6: 1759-1764 (1996)


Article DOI: 10.1016/0960-894X(96)00311-3
BindingDB Entry DOI: 10.7270/Q2QR4X3R
More data for this
Ligand-Target Pair
Protein kinase C, eta


(Homo sapiens (Human))
BDBM3153
PNG
(2-{[2,6-dihydroxy-4-({[(1R,2R)-2-[(4-hydroxybenzen...)
Show SMILES OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CCC[C@H]1NC(=O)c1ccc(O)cc1 |r|
Show InChI InChI=1S/C27H23NO10/c29-15-9-7-13(8-10-15)25(34)28-17-4-2-6-21(17)38-27(37)14-11-19(31)23(20(32)12-14)24(33)22-16(26(35)36)3-1-5-18(22)30/h1,3,5,7-12,17,21,29-32H,2,4,6H2,(H,28,34)(H,35,36)/t17-,21-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of protein kinase C eta


Bioorg Med Chem Lett 6: 1759-1764 (1996)


Article DOI: 10.1016/0960-894X(96)00311-3
BindingDB Entry DOI: 10.7270/Q2QR4X3R
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50132988
PNG
(4-[3-(6-Bromo-pyridin-2-yl)-1H-pyrazol-4-yl]-quino...)
Show SMILES Brc1cccc(n1)-c1n[nH]cc1-c1ccnc2ccccc12
Show InChI InChI=1S/C17H11BrN4/c18-16-7-3-6-15(21-16)17-13(10-20-22-17)11-8-9-19-14-5-2-1-4-12(11)14/h1-10H,(H,20,22)
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n/an/a 1.20n/an/an/an/an/an/a



The Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of transforming growth factor- beta dependent luciferase growth in mouse fibroblasts (NIH 3T3)


J Med Chem 46: 3953-6 (2003)


Article DOI: 10.1021/jm0205705
BindingDB Entry DOI: 10.7270/Q2RV0N38
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM203706
PNG
(US9221809, 257)
Show SMILES O=c1[nH]c(nc(NCCN2CCCCC2)c1-c1nc2ccccc2s1)N1CCOCC1
Show InChI InChI=1S/C22H28N6O2S/c29-20-18(21-24-16-6-2-3-7-17(16)31-21)19(23-8-11-27-9-4-1-5-10-27)25-22(26-20)28-12-14-30-15-13-28/h2-3,6-7H,1,4-5,8-15H2,(H2,23,25,26,29)
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n/an/a 2n/an/an/an/a7.225



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
A 20 ul reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecul...


US Patent US9221809 (2015)


BindingDB Entry DOI: 10.7270/Q23B5XZM
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM203804
PNG
(US9221809, 355)
Show SMILES N[C@H]1CCCC[C@H]1Nc1cccc2sc(nc12)-c1c(N[C@@H]2CCCNC2)nc([nH]c1=O)N1CCOCC1 |r|
Show InChI InChI=1/C26H36N8O2S/c27-17-6-1-2-7-18(17)30-19-8-3-9-20-22(19)31-25(37-20)21-23(29-16-5-4-10-28-15-16)32-26(33-24(21)35)34-11-13-36-14-12-34/h3,8-9,16-18,28,30H,1-2,4-7,10-15,27H2,(H2,29,32,33,35)/t16-,17+,18-/s2
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n/an/a 2n/an/an/an/a7.225



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
A 20 ul reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecul...


US Patent US9221809 (2015)


BindingDB Entry DOI: 10.7270/Q23B5XZM
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM203518
PNG
(US9221809, 55)
Show SMILES OC[C@H]1C[C@@H](Nc2nc(NC3CCC3)[nH]c(=O)c2-c2nc3cnccc3s2)[C@H](O)[C@@H]1O |r|
Show InChI InChI=1/C20H24N6O4S/c27-8-9-6-11(16(29)15(9)28)23-17-14(19-24-12-7-21-5-4-13(12)31-19)18(30)26-20(25-17)22-10-2-1-3-10/h4-5,7,9-11,15-16,27-29H,1-3,6,8H2,(H3,22,23,25,26,30)/t9-,11-,15-,16+/s2
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n/an/a 2.5n/an/an/an/a7.225



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
A 20 ul reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecul...


US Patent US9221809 (2015)


BindingDB Entry DOI: 10.7270/Q23B5XZM
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50132988
PNG
(4-[3-(6-Bromo-pyridin-2-yl)-1H-pyrazol-4-yl]-quino...)
Show SMILES Brc1cccc(n1)-c1n[nH]cc1-c1ccnc2ccccc12
Show InChI InChI=1S/C17H11BrN4/c18-16-7-3-6-15(21-16)17-13(10-20-22-17)11-8-9-19-14-5-2-1-4-12(11)14/h1-10H,(H,20,22)
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n/an/a 2.90n/an/an/an/an/an/a



The Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of transforming growth factor- beta dependent luciferase production in mink lung cells (p3TP Lux)


J Med Chem 46: 3953-6 (2003)


Article DOI: 10.1021/jm0205705
BindingDB Entry DOI: 10.7270/Q2RV0N38
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50132989
PNG
(4-[3-(6-Methyl-pyridin-2-yl)-1H-pyrazol-4-yl]-quin...)
Show SMILES Cc1cccc(n1)-c1n[nH]cc1-c1ccnc2ccccc12
Show InChI InChI=1S/C18H14N4/c1-12-5-4-8-17(21-12)18-15(11-20-22-18)13-9-10-19-16-7-3-2-6-14(13)16/h2-11H,1H3,(H,20,22)
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n/an/a 2.90n/an/an/an/an/an/a



The Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of transforming growth factor- beta dependent luciferase production in mink lung cells (p3TP Lux)


J Med Chem 46: 3953-6 (2003)


Article DOI: 10.1021/jm0205705
BindingDB Entry DOI: 10.7270/Q2RV0N38
More data for this
Ligand-Target Pair
Protein kinase C delta type


(Homo sapiens (Human))
BDBM3186
PNG
((S)-2-[[2,6-Dihydroxy-4-[[[3-(4-hydroxyphenyl)-2-[...)
Show SMILES OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)OC[C@H](Cc1ccc(O)cc1)NS(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C30H25NO11S/c32-20-11-9-17(10-12-20)13-19(31-43(40,41)21-5-2-1-3-6-21)16-42-30(39)18-14-24(34)27(25(35)15-18)28(36)26-22(29(37)38)7-4-8-23(26)33/h1-12,14-15,19,31-35H,13,16H2,(H,37,38)/t19-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Sphinx Laboratories



Assay Description
PKC was assayed by quantitating the incorporation of 32P from [gamma-32P]ATP into histone type IIIs.


J Med Chem 39: 5215-27 (1996)


Article DOI: 10.1021/jm960581w
BindingDB Entry DOI: 10.7270/Q2G73BVV
More data for this
Ligand-Target Pair
Protein kinase C, eta


(Homo sapiens (Human))
BDBM3199
PNG
((+-)-anti-2-[[2,6-Dihydroxy-4-[[[2-(4-hydroxybenzy...)
Show SMILES OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CCC[C@H]1Cc1ccc(O)cc1 |r|
Show InChI InChI=1S/C27H24O9/c28-17-9-7-14(8-10-17)11-15-3-1-6-22(15)36-27(35)16-12-20(30)24(21(31)13-16)25(32)23-18(26(33)34)4-2-5-19(23)29/h2,4-5,7-10,12-13,15,22,28-31H,1,3,6,11H2,(H,33,34)/t15-,22+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of protein kinase C eta


Bioorg Med Chem Lett 6: 1759-1764 (1996)


Article DOI: 10.1016/0960-894X(96)00311-3
BindingDB Entry DOI: 10.7270/Q2QR4X3R
More data for this
Ligand-Target Pair
Protein kinase C, eta


(Homo sapiens (Human))
BDBM3186
PNG
((S)-2-[[2,6-Dihydroxy-4-[[[3-(4-hydroxyphenyl)-2-[...)
Show SMILES OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)OC[C@H](Cc1ccc(O)cc1)NS(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C30H25NO11S/c32-20-11-9-17(10-12-20)13-19(31-43(40,41)21-5-2-1-3-6-21)16-42-30(39)18-14-24(34)27(25(35)15-18)28(36)26-22(29(37)38)7-4-8-23(26)33/h1-12,14-15,19,31-35H,13,16H2,(H,37,38)/t19-/m0/s1
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Sphinx Laboratories



Assay Description
PKC was assayed by quantitating the incorporation of 32P from [gamma-32P]ATP into histone type IIIs.


J Med Chem 39: 5215-27 (1996)


Article DOI: 10.1021/jm960581w
BindingDB Entry DOI: 10.7270/Q2G73BVV
More data for this
Ligand-Target Pair
Protein kinase C, eta


(Homo sapiens (Human))
BDBM3149
PNG
(2-{[2,6-dihydroxy-4-({[(3R,4R)-3-[(4-hydroxybenzen...)
Show SMILES OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CCCNC[C@H]1NC(=O)c1ccc(O)cc1 |r|
Show InChI InChI=1S/C28H26N2O10/c31-16-8-6-14(7-9-16)26(36)30-18-13-29-10-2-5-22(18)40-28(39)15-11-20(33)24(21(34)12-15)25(35)23-17(27(37)38)3-1-4-19(23)32/h1,3-4,6-9,11-12,18,22,29,31-34H,2,5,10,13H2,(H,30,36)(H,37,38)/t18-,22-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Sphinx Laboratories



Assay Description
PKC was assayed by quantitating the incorporation of 32P from [gamma-32P]ATP into histone type IIIs.


J Med Chem 39: 5215-27 (1996)


Article DOI: 10.1021/jm960581w
BindingDB Entry DOI: 10.7270/Q2G73BVV
More data for this
Ligand-Target Pair
PKC alpha and beta-2


(Homo sapiens (Human))
BDBM3199
PNG
((+-)-anti-2-[[2,6-Dihydroxy-4-[[[2-(4-hydroxybenzy...)
Show SMILES OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CCC[C@H]1Cc1ccc(O)cc1 |r|
Show InChI InChI=1S/C27H24O9/c28-17-9-7-14(8-10-17)11-15-3-1-6-22(15)36-27(35)16-12-20(30)24(21(31)13-16)25(32)23-18(26(33)34)4-2-5-19(23)29/h2,4-5,7-10,12-13,15,22,28-31H,1,3,6,11H2,(H,33,34)/t15-,22+/m0/s1
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Sphinx Laboratories



Assay Description
PKC was assayed by quantitating the incorporation of 32P from [gamma-32P]ATP into histone type IIIs.


J Med Chem 39: 5215-27 (1996)


Article DOI: 10.1021/jm960581w
BindingDB Entry DOI: 10.7270/Q2G73BVV
More data for this
Ligand-Target Pair
Protein kinase C, eta


(Homo sapiens (Human))
BDBM3199
PNG
((+-)-anti-2-[[2,6-Dihydroxy-4-[[[2-(4-hydroxybenzy...)
Show SMILES OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CCC[C@H]1Cc1ccc(O)cc1 |r|
Show InChI InChI=1S/C27H24O9/c28-17-9-7-14(8-10-17)11-15-3-1-6-22(15)36-27(35)16-12-20(30)24(21(31)13-16)25(32)23-18(26(33)34)4-2-5-19(23)29/h2,4-5,7-10,12-13,15,22,28-31H,1,3,6,11H2,(H,33,34)/t15-,22+/m0/s1
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Sphinx Laboratories



Assay Description
PKC was assayed by quantitating the incorporation of 32P from [gamma-32P]ATP into histone type IIIs.


J Med Chem 39: 5215-27 (1996)


Article DOI: 10.1021/jm960581w
BindingDB Entry DOI: 10.7270/Q2G73BVV
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM287795
PNG
(2-[6-(2,3-dihydro-1H- inden-2-ylcarbonyl)-6,11- di...)
Show SMILES CC(C)(C#N)c1ccc2Nc3ncccc3CN(C(=O)C3Cc4ccccc4C3)c2c1
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n/an/a 3n/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent




US Patent US10086000 (2018)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM287785
PNG
(2-Methyl-2-[6-(6,7,8,9-tetrahydro-5H-benzo[7]annul...)
Show SMILES CC(C)(C#N)c1ccc2Nc3ncccc3CN(C(=O)C3CCc4ccccc4CC3)c2c1
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n/an/a 3n/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent




US Patent US10086000 (2018)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM287848
PNG
(8-(1,3-dihydro-2H- isoindol-2-ylcarbonyl)-6- (6,7,...)
Show SMILES O=C(C1CCc2ccccc2CC1)N1Cc2cccnc2Nc2ccc(cc12)C(=O)N1Cc2ccccc2C1
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n/an/a 3n/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent




US Patent US10086000 (2018)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM287883
PNG
(8-(1,2-dimethyl-1H- imidazol-5-yl)-6-(6,7,8,9- tet...)
Show SMILES Cc1ncc(-c2ccc3Nc4ncccc4CN(C(=O)C4CCc5ccccc5CC4)c3c2)n1C
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n/an/a 3n/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent




US Patent US10086000 (2018)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM287886
PNG
(8-isoxazol-4-yl-6-(6,7,8,9- tetrahydro-5H- benzo[7...)
Show SMILES O=C(C1CCc2ccccc2CC1)N1Cc2cccnc2Nc2ccc(cc12)-c1cnoc1
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n/an/a 3n/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent




US Patent US10086000 (2018)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM287889
PNG
(1-{4-[6-(6,7,8,9-tetrahydro- 5H-benzo[7]annulen-7-...)
Show SMILES OC1CCN(C1)c1cc(ccn1)-c1ccc2Nc3ncccc3CN(C(=O)C3CCc4ccccc4CC3)c2c1
PDB

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n/an/a 3n/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent




US Patent US10086000 (2018)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM287908
PNG
(4-Methyl-5-[6-(6,7,8,9-tetrahydro-5H-benzo[7]annul...)
Show SMILES CC1NC(=O)OC1c1ccc2Nc3ncccc3CN(C(=O)C3CCc4ccccc4CC3)c2c1
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n/an/a 3n/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent




US Patent US10086000 (2018)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM287909
PNG
((4R)-4-(1-Methylethyl)-3-[6-(6,7,8,9-tetrahydro-5H...)
Show SMILES CC(C)[C@@H]1COC(=O)N1c1ccc2Nc3ncccc3CN(C(=O)C3CCc4ccccc4CC3)c2c1 |r|
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n/an/a 3n/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent




US Patent US10086000 (2018)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM287785
PNG
(2-Methyl-2-[6-(6,7,8,9-tetrahydro-5H-benzo[7]annul...)
Show SMILES CC(C)(C#N)c1ccc2Nc3ncccc3CN(C(=O)C3CCc4ccccc4CC3)c2c1
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Merck Sharp & Dohme Corp.

US Patent




US Patent US10086000 (2018)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
PKC alpha and beta-2


(Homo sapiens (Human))
BDBM3199
PNG
((+-)-anti-2-[[2,6-Dihydroxy-4-[[[2-(4-hydroxybenzy...)
Show SMILES OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CCC[C@H]1Cc1ccc(O)cc1 |r|
Show InChI InChI=1S/C27H24O9/c28-17-9-7-14(8-10-17)11-15-3-1-6-22(15)36-27(35)16-12-20(30)24(21(31)13-16)25(32)23-18(26(33)34)4-2-5-19(23)29/h2,4-5,7-10,12-13,15,22,28-31H,1,3,6,11H2,(H,33,34)/t15-,22+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of protein kinase C epsilon


Bioorg Med Chem Lett 6: 1759-1764 (1996)


Article DOI: 10.1016/0960-894X(96)00311-3
BindingDB Entry DOI: 10.7270/Q2QR4X3R
More data for this
Ligand-Target Pair
Protein kinase C, PKC; classical/novel


(Homo sapiens (Human))
BDBM3149
PNG
(2-{[2,6-dihydroxy-4-({[(3R,4R)-3-[(4-hydroxybenzen...)
Show SMILES OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CCCNC[C@H]1NC(=O)c1ccc(O)cc1 |r|
Show InChI InChI=1S/C28H26N2O10/c31-16-8-6-14(7-9-16)26(36)30-18-13-29-10-2-5-22(18)40-28(39)15-11-20(33)24(21(34)12-15)25(35)23-17(27(37)38)3-1-4-19(23)32/h1,3-4,6-9,11-12,18,22,29,31-34H,2,5,10,13H2,(H,30,36)(H,37,38)/t18-,22-/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of protein kinase C eta


Bioorg Med Chem Lett 6: 1759-1764 (1996)


Article DOI: 10.1016/0960-894X(96)00311-3
BindingDB Entry DOI: 10.7270/Q2QR4X3R
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM203806
PNG
(US9221809, 63)
Show SMILES OC[C@H]1C[C@@H](Nc2nc([nH]c(=O)c2-c2nc3ccccc3s2)N2CCN(CC2)c2cccnc2)[C@H](O)[C@@H]1O |r|
Show InChI InChI=1/C26H29N7O4S/c34-14-15-12-18(22(36)21(15)35)28-23-20(25-29-17-5-1-2-6-19(17)38-25)24(37)31-26(30-23)33-10-8-32(9-11-33)16-4-3-7-27-13-16/h1-7,13,15,18,21-22,34-36H,8-12,14H2,(H2,28,30,31,37)/t15-,18-,21-,22+/s2
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n/an/a 3.70n/an/an/an/a7.225



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
A 20 ul reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecul...


US Patent US9221809 (2015)


BindingDB Entry DOI: 10.7270/Q23B5XZM
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM203660
PNG
(US9221809, 219)
Show SMILES O=c1[nH]c(nc(N[C@@H]2CCCNC2)c1-c1csc(n1)-n1ccnc1)N1CCOCC1 |r|
Show InChI InChI=1/C19H24N8O2S/c28-17-15(14-11-30-19(23-14)27-5-4-21-12-27)16(22-13-2-1-3-20-10-13)24-18(25-17)26-6-8-29-9-7-26/h4-5,11-13,20H,1-3,6-10H2,(H2,22,24,25,28)/t13-/s2
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n/an/a 4n/an/an/an/a7.225



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
A 20 ul reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecul...


US Patent US9221809 (2015)


BindingDB Entry DOI: 10.7270/Q23B5XZM
More data for this
Ligand-Target Pair
PKC alpha and beta-2


(Homo sapiens (Human))
BDBM3199
PNG
((+-)-anti-2-[[2,6-Dihydroxy-4-[[[2-(4-hydroxybenzy...)
Show SMILES OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CCC[C@H]1Cc1ccc(O)cc1 |r|
Show InChI InChI=1S/C27H24O9/c28-17-9-7-14(8-10-17)11-15-3-1-6-22(15)36-27(35)16-12-20(30)24(21(31)13-16)25(32)23-18(26(33)34)4-2-5-19(23)29/h2,4-5,7-10,12-13,15,22,28-31H,1,3,6,11H2,(H,33,34)/t15-,22+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Sphinx Laboratories



Assay Description
PKC was assayed by quantitating the incorporation of 32P from [gamma-32P]ATP into histone type IIIs.


J Med Chem 39: 5215-27 (1996)


Article DOI: 10.1021/jm960581w
BindingDB Entry DOI: 10.7270/Q2G73BVV
More data for this
Ligand-Target Pair
PKC alpha and beta-2


(Homo sapiens (Human))
BDBM3199
PNG
((+-)-anti-2-[[2,6-Dihydroxy-4-[[[2-(4-hydroxybenzy...)
Show SMILES OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CCC[C@H]1Cc1ccc(O)cc1 |r|
Show InChI InChI=1S/C27H24O9/c28-17-9-7-14(8-10-17)11-15-3-1-6-22(15)36-27(35)16-12-20(30)24(21(31)13-16)25(32)23-18(26(33)34)4-2-5-19(23)29/h2,4-5,7-10,12-13,15,22,28-31H,1,3,6,11H2,(H,33,34)/t15-,22+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



TBA

Curated by ChEMBL




Bioorg Med Chem Lett 6: 1759-1764 (1996)


Article DOI: 10.1016/0960-894X(96)00311-3
BindingDB Entry DOI: 10.7270/Q2QR4X3R
More data for this
Ligand-Target Pair
Protein kinase C, eta


(Homo sapiens (Human))
BDBM3152
PNG
(2-{[2,6-dihydroxy-4-({[(3R,4R)-4-[(4-hydroxybenzen...)
Show SMILES OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CNC[C@H]1NC(=O)c1ccc(O)cc1 |r|
Show InChI InChI=1S/C26H22N2O10/c29-14-6-4-12(5-7-14)24(34)28-16-10-27-11-20(16)38-26(37)13-8-18(31)22(19(32)9-13)23(33)21-15(25(35)36)2-1-3-17(21)30/h1-9,16,20,27,29-32H,10-11H2,(H,28,34)(H,35,36)/t16-,20-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of protein kinase C eta


Bioorg Med Chem Lett 6: 1759-1764 (1996)


Article DOI: 10.1016/0960-894X(96)00311-3
BindingDB Entry DOI: 10.7270/Q2QR4X3R
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM287903
PNG
(4-[6-(6,7,8,9-Tetrahydro-5H-benzo[7]annulen-7-ylca...)
Show SMILES O=C(C1CCc2ccccc2CC1)N1Cc2cccnc2Nc2ccc(nc12)C1CNC(=O)C1
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US Patent
n/an/a 4n/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent




US Patent US10086000 (2018)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM287907
PNG
(3-[6-(6,7,8,9-Tetrahydro-5H-benzo[7]annulen-7-ylca...)
Show SMILES O=C(C1CCc2ccccc2CC1)N1Cc2cccnc2Nc2ccc(cc12)N1CCOC1=O
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n/an/a 4n/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent




US Patent US10086000 (2018)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM287847
PNG
(8-bromo-6-(6,7,8,9- tetrahydro-5H- benzo[7]annulen...)
Show SMILES Brc1ccc2Nc3ncccc3CN(C(=O)C3CCc4ccccc4CC3)c2c1
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n/an/a 4n/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent




US Patent US10086000 (2018)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM203509
PNG
(US9221809, 46)
Show SMILES C[C@H]1C[C@@H](Nc2nc([nH]c(=O)c2-c2ccc3ccccc3n2)N2CCOCC2)[C@H](O)[C@@H]1O |r|
Show InChI InChI=1/C23H27N5O4/c1-13-12-17(20(30)19(13)29)25-21-18(16-7-6-14-4-2-3-5-15(14)24-16)22(31)27-23(26-21)28-8-10-32-11-9-28/h2-7,13,17,19-20,29-30H,8-12H2,1H3,(H2,25,26,27,31)/t13-,17+,19+,20-/s2
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n/an/a 5n/an/an/an/a7.225



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
A 20 ul reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecul...


US Patent US9221809 (2015)


BindingDB Entry DOI: 10.7270/Q23B5XZM
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM287884
PNG
(8-(1-methyl-1H-pyrazol-5- yl)-6-(6,7,8,9-tetrahydr...)
Show SMILES Cn1nccc1-c1ccc2Nc3ncccc3CN(C(=O)C3CCc4ccccc4CC3)c2c1
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n/an/a 5n/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent




US Patent US10086000 (2018)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
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