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Compile Data Set for Download or QSAR

Found 185 hits with Last Name = 'rossi' and Initial = 'ma'   
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
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50169690
PNG
(CHEMBL3806137)
Show SMILES Cn1c2nc(ccc2n(CC(C)(C)C)c1=O)N1C[C@@H]2CC[C@H]1CN2C(=O)c1ccon1
Show InChI InChI=1S/C22H28N6O3/c1-22(2,3)13-28-17-7-8-18(23-19(17)25(4)21(28)30)26-11-15-6-5-14(26)12-27(15)20(29)16-9-10-31-24-16/h7-10,14-15H,5-6,11-13H2,1-4H3/t14-,15-/m0/s1
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PubMed
540n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP3A4 in human liver microsomes


ACS Med Chem Lett 7: 312-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00459
BindingDB Entry DOI: 10.7270/Q2W95C3K
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM9048
PNG
(US8536193, 10-5)
Show SMILES N[C@]1(C[C@](O)(C1)C1CC1)c1ccc(cc1)-c1nc2ccc3nnc(C(F)F)n3c2cc1-c1ccccc1
Show InChI InChI=1S/C29H25F2N5O/c30-26(31)27-35-34-24-13-12-22-23(36(24)27)14-21(17-4-2-1-3-5-17)25(33-22)18-6-8-19(9-7-18)28(32)15-29(37,16-28)20-10-11-20/h1-9,12-14,20,26,37H,10-11,15-16,32H2/t28-,29-
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n/an/a 0.340n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD K.K.

US Patent


Assay Description
Activated Akt isoforms and pleckstrin homology domain deletion constructs were assayed utilizing a GSK-derived biotinylated peptide substrate. The e...


US Patent US8536193 (2013)


BindingDB Entry DOI: 10.7270/Q2NK3CP1
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM102310
PNG
(US8536193, 10-4)
Show SMILES C[C@@]1(O)C[C@@](N)(C1)c1ccc(cc1)-c1nc2ccc3nnc(C(F)F)n3c2cc1-c1ccccc1
Show InChI InChI=1S/C27H23F2N5O/c1-26(35)14-27(30,15-26)18-9-7-17(8-10-18)23-19(16-5-3-2-4-6-16)13-21-20(31-23)11-12-22-32-33-25(24(28)29)34(21)22/h2-13,24,35H,14-15,30H2,1H3/t26-,27-
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n/an/a 0.380n/an/an/an/a7.5n/a



Merck Sharp & Dohme Corp.; MSD K.K.

US Patent


Assay Description
Activated Akt isoforms and pleckstrin homology domain deletion constructs were assayed utilizing a GSK-derived biotinylated peptide substrate. The e...


US Patent US8536193 (2013)


BindingDB Entry DOI: 10.7270/Q2NK3CP1
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM8727
PNG
(US8536193, 7-26)
Show SMILES N[C@]1(C[C@](O)(C1)C1CC1)c1ccc(cc1)-c1nc2ccc3nnc(C4NCNN4)n3c2cc1-c1ccccc1
Show InChI InChI=1S/C30H30N8O/c31-29(15-30(39,16-29)21-10-11-21)20-8-6-19(7-9-20)26-22(18-4-2-1-3-5-18)14-24-23(34-26)12-13-25-35-37-28(38(24)25)27-32-17-33-36-27/h1-9,12-14,21,27,32-33,36,39H,10-11,15-17,31H2/t27?,29-,30-
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n/an/a 0.700n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD K.K.

US Patent


Assay Description
Activated Akt isoforms and pleckstrin homology domain deletion constructs were assayed utilizing a GSK-derived biotinylated peptide substrate. The e...


US Patent US8536193 (2013)


BindingDB Entry DOI: 10.7270/Q2NK3CP1
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM102310
PNG
(US8536193, 10-4)
Show SMILES C[C@@]1(O)C[C@@](N)(C1)c1ccc(cc1)-c1nc2ccc3nnc(C(F)F)n3c2cc1-c1ccccc1
Show InChI InChI=1S/C27H23F2N5O/c1-26(35)14-27(30,15-26)18-9-7-17(8-10-18)23-19(16-5-3-2-4-6-16)13-21-20(31-23)11-12-22-32-33-25(24(28)29)34(21)22/h2-13,24,35H,14-15,30H2,1H3/t26-,27-
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n/an/a 1.70n/an/an/an/a7.5n/a



Merck Sharp & Dohme Corp.; MSD K.K.

US Patent


Assay Description
Activated Akt isoforms and pleckstrin homology domain deletion constructs were assayed utilizing a GSK-derived biotinylated peptide substrate. The e...


US Patent US8536193 (2013)


BindingDB Entry DOI: 10.7270/Q2NK3CP1
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM102311
PNG
(US8536193, 2-1)
Show SMILES NC1(CCC1)c1ccc(cc1)-c1nc2ccc(=N)n(C(=N)c3ccccc3)c2cc1-c1ccccc1
Show InChI InChI=1S/C31H27N5/c32-28-17-16-26-27(36(28)30(33)23-10-5-2-6-11-23)20-25(21-8-3-1-4-9-21)29(35-26)22-12-14-24(15-13-22)31(34)18-7-19-31/h1-6,8-17,20,32-33H,7,18-19,34H2
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n/an/a 2.30n/an/an/an/a7.5n/a



Merck Sharp & Dohme Corp.; MSD K.K.

US Patent


Assay Description
Activated Akt isoforms and pleckstrin homology domain deletion constructs were assayed utilizing a GSK-derived biotinylated peptide substrate. The e...


US Patent US8536193 (2013)


BindingDB Entry DOI: 10.7270/Q2NK3CP1
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50256715
PNG
(9-phenyl-8-(4-((4-(5-(pyridin-2-yl)-1H-1,2,4-triaz...)
Show SMILES O=c1[nH]nc2c3cc(-c4ccccc4)c(nc3ccn12)-c1ccc(CN2CCC(CC2)c2nnc([nH]2)-c2ccccn2)cc1
Show InChI InChI=1S/C34H29N9O/c44-34-41-40-33-27-20-26(23-6-2-1-3-7-23)30(36-28(27)15-19-43(33)34)24-11-9-22(10-12-24)21-42-17-13-25(14-18-42)31-37-32(39-38-31)29-8-4-5-16-35-29/h1-12,15-16,19-20,25H,13-14,17-18,21H2,(H,41,44)(H,37,38,39)
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n/an/a 2.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cloned Akt1 expressed in Drosophila S2 cells by HTRF assay


Bioorg Med Chem Lett 19: 834-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.017
BindingDB Entry DOI: 10.7270/Q2PR7VT5
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50256714
PNG
(9-phenyl-8-(4-((4-(5-(pyridin-2-yl)-1H-1,2,4-triaz...)
Show SMILES Nc1nnc2c3cc(-c4ccccc4)c(nc3ccn12)-c1ccc(CN2CCC(CC2)c2nnc([nH]2)-c2ccccn2)cc1
Show InChI InChI=1S/C34H30N10/c35-34-42-41-33-27-20-26(23-6-2-1-3-7-23)30(37-28(27)15-19-44(33)34)24-11-9-22(10-12-24)21-43-17-13-25(14-18-43)31-38-32(40-39-31)29-8-4-5-16-36-29/h1-12,15-16,19-20,25H,13-14,17-18,21H2,(H2,35,42)(H,38,39,40)
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n/an/a 2.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cloned Akt1 expressed in Drosophila S2 cells by HTRF assay


Bioorg Med Chem Lett 19: 834-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.017
BindingDB Entry DOI: 10.7270/Q2PR7VT5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50256723
PNG
(9-phenyl-8-(4-((4-(4-(pyridin-2-yl)-1H-imidazol-1-...)
Show SMILES Nc1nnc2c3cc(-c4ccccc4)c(nc3ccn12)-c1ccc(CN2CCC(CC2)n2cnc(c2)-c2ccccn2)cc1
Show InChI InChI=1S/C35H31N9/c36-35-41-40-34-29-20-28(25-6-2-1-3-7-25)33(39-30(29)15-19-44(34)35)26-11-9-24(10-12-26)21-42-17-13-27(14-18-42)43-22-32(38-23-43)31-8-4-5-16-37-31/h1-12,15-16,19-20,22-23,27H,13-14,17-18,21H2,(H2,36,41)
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n/an/a 2.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cloned Akt2 expressed in Drosophila S2 cells by HTRF assay


Bioorg Med Chem Lett 19: 834-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.017
BindingDB Entry DOI: 10.7270/Q2PR7VT5
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50256723
PNG
(9-phenyl-8-(4-((4-(4-(pyridin-2-yl)-1H-imidazol-1-...)
Show SMILES Nc1nnc2c3cc(-c4ccccc4)c(nc3ccn12)-c1ccc(CN2CCC(CC2)n2cnc(c2)-c2ccccn2)cc1
Show InChI InChI=1S/C35H31N9/c36-35-41-40-34-29-20-28(25-6-2-1-3-7-25)33(39-30(29)15-19-44(34)35)26-11-9-24(10-12-26)21-42-17-13-27(14-18-42)43-22-32(38-23-43)31-8-4-5-16-37-31/h1-12,15-16,19-20,22-23,27H,13-14,17-18,21H2,(H2,36,41)
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n/an/a 3.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cloned Akt1 expressed in Drosophila S2 cells by HTRF assay


Bioorg Med Chem Lett 19: 834-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.017
BindingDB Entry DOI: 10.7270/Q2PR7VT5
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50256718
PNG
(9-phenyl-8-(4-((4-(5-(pyridin-2-yl)-1H-1,2,4-triaz...)
Show SMILES C(N1CCC(CC1)c1nnc([nH]1)-c1ccccn1)c1ccc(cc1)-c1nc2ccn3cnnc3c2cc1-c1ccccc1
Show InChI InChI=1S/C34H29N9/c1-2-6-24(7-3-1)27-20-28-29(15-19-43-22-36-41-34(28)43)37-31(27)25-11-9-23(10-12-25)21-42-17-13-26(14-18-42)32-38-33(40-39-32)30-8-4-5-16-35-30/h1-12,15-16,19-20,22,26H,13-14,17-18,21H2,(H,38,39,40)
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n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cloned Akt1 expressed in Drosophila S2 cells by HTRF assay


Bioorg Med Chem Lett 19: 834-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.017
BindingDB Entry DOI: 10.7270/Q2PR7VT5
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50256719
PNG
(3-methyl-9-phenyl-8-(4-((4-(5-(pyridin-2-yl)-1H-1,...)
Show SMILES Cc1nnc2c3cc(-c4ccccc4)c(nc3ccn12)-c1ccc(CN2CCC(CC2)c2nnc([nH]2)-c2ccccn2)cc1
Show InChI InChI=1S/C35H31N9/c1-23-39-42-35-29-21-28(25-7-3-2-4-8-25)32(37-30(29)16-20-44(23)35)26-12-10-24(11-13-26)22-43-18-14-27(15-19-43)33-38-34(41-40-33)31-9-5-6-17-36-31/h2-13,16-17,20-21,27H,14-15,18-19,22H2,1H3,(H,38,40,41)
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n/an/a 4.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cloned Akt1 expressed in Drosophila S2 cells by HTRF assay


Bioorg Med Chem Lett 19: 834-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.017
BindingDB Entry DOI: 10.7270/Q2PR7VT5
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50256718
PNG
(9-phenyl-8-(4-((4-(5-(pyridin-2-yl)-1H-1,2,4-triaz...)
Show SMILES C(N1CCC(CC1)c1nnc([nH]1)-c1ccccn1)c1ccc(cc1)-c1nc2ccn3cnnc3c2cc1-c1ccccc1
Show InChI InChI=1S/C34H29N9/c1-2-6-24(7-3-1)27-20-28-29(15-19-43-22-36-41-34(28)43)37-31(27)25-11-9-23(10-12-25)21-42-17-13-26(14-18-42)32-38-33(40-39-32)30-8-4-5-16-35-30/h1-12,15-16,19-20,22,26H,13-14,17-18,21H2,(H,38,39,40)
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n/an/a 5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Akt1 (unknown origin) by cell based assay


Bioorg Med Chem Lett 19: 834-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.017
BindingDB Entry DOI: 10.7270/Q2PR7VT5
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM102307
PNG
(US8536193, 3-1)
Show SMILES NC(=N)n1c2cc(-c3ccccc3)c(nc2ccc1=N)-c1ccc(cc1)C1(N)CCC1
Show InChI InChI=1S/C25H24N6/c26-22-12-11-20-21(31(22)24(27)28)15-19(16-5-2-1-3-6-16)23(30-20)17-7-9-18(10-8-17)25(29)13-4-14-25/h1-3,5-12,15,26H,4,13-14,29H2,(H3,27,28)
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n/an/a 6.10n/an/an/an/a7.5n/a



Merck Sharp & Dohme Corp.; MSD K.K.

US Patent


Assay Description
Activated Akt isoforms and pleckstrin homology domain deletion constructs were assayed utilizing a GSK-derived biotinylated peptide substrate. The e...


US Patent US8536193 (2013)


BindingDB Entry DOI: 10.7270/Q2NK3CP1
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50256715
PNG
(9-phenyl-8-(4-((4-(5-(pyridin-2-yl)-1H-1,2,4-triaz...)
Show SMILES O=c1[nH]nc2c3cc(-c4ccccc4)c(nc3ccn12)-c1ccc(CN2CCC(CC2)c2nnc([nH]2)-c2ccccn2)cc1
Show InChI InChI=1S/C34H29N9O/c44-34-41-40-33-27-20-26(23-6-2-1-3-7-23)30(36-28(27)15-19-43(33)34)24-11-9-22(10-12-24)21-42-17-13-25(14-18-42)31-37-32(39-38-31)29-8-4-5-16-35-29/h1-12,15-16,19-20,25H,13-14,17-18,21H2,(H,41,44)(H,37,38,39)
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n/an/a 6.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cloned Akt2 expressed in Drosophila S2 cells by HTRF assay


Bioorg Med Chem Lett 19: 834-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.017
BindingDB Entry DOI: 10.7270/Q2PR7VT5
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM102308
PNG
(US8536193, 4-1)
Show SMILES CC(=N)n1c2cc(-c3ccccc3)c(nc2ccc1=N)-c1ccc(cc1)C1(N)CCC1
Show InChI InChI=1S/C26H25N5/c1-17(27)31-23-16-21(18-6-3-2-4-7-18)25(30-22(23)12-13-24(31)28)19-8-10-20(11-9-19)26(29)14-5-15-26/h2-4,6-13,16,27-28H,5,14-15,29H2,1H3
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n/an/a 8.20n/an/an/an/a7.5n/a



Merck Sharp & Dohme Corp.; MSD K.K.

US Patent


Assay Description
Activated Akt isoforms and pleckstrin homology domain deletion constructs were assayed utilizing a GSK-derived biotinylated peptide substrate. The e...


US Patent US8536193 (2013)


BindingDB Entry DOI: 10.7270/Q2NK3CP1
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50256717
PNG
(1-(9-phenyl-8-(4-((4-(5-(pyridin-2-yl)-1H-1,2,4-tr...)
Show SMILES NC(=O)Nc1nnc2c3cc(-c4ccccc4)c(nc3ccn12)-c1ccc(CN2CCC(CC2)c2nnc([nH]2)-c2ccccn2)cc1
Show InChI InChI=1S/C35H31N11O/c36-34(47)40-35-44-43-33-27-20-26(23-6-2-1-3-7-23)30(38-28(27)15-19-46(33)35)24-11-9-22(10-12-24)21-45-17-13-25(14-18-45)31-39-32(42-41-31)29-8-4-5-16-37-29/h1-12,15-16,19-20,25H,13-14,17-18,21H2,(H,39,41,42)(H3,36,40,44,47)
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n/an/a 8.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cloned Akt1 expressed in Drosophila S2 cells by HTRF assay


Bioorg Med Chem Lett 19: 834-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.017
BindingDB Entry DOI: 10.7270/Q2PR7VT5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50256714
PNG
(9-phenyl-8-(4-((4-(5-(pyridin-2-yl)-1H-1,2,4-triaz...)
Show SMILES Nc1nnc2c3cc(-c4ccccc4)c(nc3ccn12)-c1ccc(CN2CCC(CC2)c2nnc([nH]2)-c2ccccn2)cc1
Show InChI InChI=1S/C34H30N10/c35-34-42-41-33-27-20-26(23-6-2-1-3-7-23)30(37-28(27)15-19-44(33)34)24-11-9-22(10-12-24)21-43-17-13-25(14-18-43)31-38-32(40-39-31)29-8-4-5-16-36-29/h1-12,15-16,19-20,25H,13-14,17-18,21H2,(H2,35,42)(H,38,39,40)
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n/an/a 9.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cloned Akt2 expressed in Drosophila S2 cells by HTRF assay


Bioorg Med Chem Lett 19: 834-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.017
BindingDB Entry DOI: 10.7270/Q2PR7VT5
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50256721
PNG
(3-((4-methylpiperazin-1-yl)methyl)-9-phenyl-8-(4-(...)
Show SMILES CN1CCN(Cc2nnc3c4cc(-c5ccccc5)c(nc4ccn23)-c2ccc(CN3CCC(CC3)c3nnc([nH]3)-c3ccccn3)cc2)CC1
Show InChI InChI=1S/C40H41N11/c1-48-21-23-50(24-22-48)27-36-44-47-40-33-25-32(29-7-3-2-4-8-29)37(42-34(33)16-20-51(36)40)30-12-10-28(11-13-30)26-49-18-14-31(15-19-49)38-43-39(46-45-38)35-9-5-6-17-41-35/h2-13,16-17,20,25,31H,14-15,18-19,21-24,26-27H2,1H3,(H,43,45,46)
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n/an/a 9.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cloned Akt1 expressed in Drosophila S2 cells by HTRF assay


Bioorg Med Chem Lett 19: 834-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.017
BindingDB Entry DOI: 10.7270/Q2PR7VT5
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM102309
PNG
(US8536193, 5-12)
Show SMILES NC1(CC(F)(F)C1)c1ccc(cc1)-c1nc2ccc(=N)n(C(=N)c3ccccc3)c2cc1-c1ccccc1
Show InChI InChI=1S/C31H25F2N5/c32-31(33)18-30(36,19-31)23-13-11-21(12-14-23)28-24(20-7-3-1-4-8-20)17-26-25(37-28)15-16-27(34)38(26)29(35)22-9-5-2-6-10-22/h1-17,34-35H,18-19,36H2
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n/an/a 10n/an/an/an/a7.5n/a



Merck Sharp & Dohme Corp.; MSD K.K.

US Patent


Assay Description
Activated Akt isoforms and pleckstrin homology domain deletion constructs were assayed utilizing a GSK-derived biotinylated peptide substrate. The e...


US Patent US8536193 (2013)


BindingDB Entry DOI: 10.7270/Q2NK3CP1
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50256718
PNG
(9-phenyl-8-(4-((4-(5-(pyridin-2-yl)-1H-1,2,4-triaz...)
Show SMILES C(N1CCC(CC1)c1nnc([nH]1)-c1ccccn1)c1ccc(cc1)-c1nc2ccn3cnnc3c2cc1-c1ccccc1
Show InChI InChI=1S/C34H29N9/c1-2-6-24(7-3-1)27-20-28-29(15-19-43-22-36-41-34(28)43)37-31(27)25-11-9-23(10-12-25)21-42-17-13-26(14-18-42)32-38-33(40-39-32)30-8-4-5-16-35-30/h1-12,15-16,19-20,22,26H,13-14,17-18,21H2,(H,38,39,40)
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n/an/a 10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cloned Akt2 expressed in Drosophila S2 cells by HTRF assay


Bioorg Med Chem Lett 19: 834-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.017
BindingDB Entry DOI: 10.7270/Q2PR7VT5
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50256716
PNG
(9-phenyl-8-(4-((4-(5-(pyridin-2-yl)-1H-1,2,4-triaz...)
Show SMILES S=c1[nH]nc2c3cc(-c4ccccc4)c(nc3ccn12)-c1ccc(CN2CCC(CC2)c2nnc([nH]2)-c2ccccn2)cc1
Show InChI InChI=1S/C34H29N9S/c44-34-41-40-33-27-20-26(23-6-2-1-3-7-23)30(36-28(27)15-19-43(33)34)24-11-9-22(10-12-24)21-42-17-13-25(14-18-42)31-37-32(39-38-31)29-8-4-5-16-35-29/h1-12,15-16,19-20,25H,13-14,17-18,21H2,(H,41,44)(H,37,38,39)
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n/an/a 10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cloned Akt1 expressed in Drosophila S2 cells by HTRF assay


Bioorg Med Chem Lett 19: 834-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.017
BindingDB Entry DOI: 10.7270/Q2PR7VT5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50256716
PNG
(9-phenyl-8-(4-((4-(5-(pyridin-2-yl)-1H-1,2,4-triaz...)
Show SMILES S=c1[nH]nc2c3cc(-c4ccccc4)c(nc3ccn12)-c1ccc(CN2CCC(CC2)c2nnc([nH]2)-c2ccccn2)cc1
Show InChI InChI=1S/C34H29N9S/c44-34-41-40-33-27-20-26(23-6-2-1-3-7-23)30(36-28(27)15-19-43(33)34)24-11-9-22(10-12-24)21-42-17-13-25(14-18-42)31-37-32(39-38-31)29-8-4-5-16-35-29/h1-12,15-16,19-20,25H,13-14,17-18,21H2,(H,41,44)(H,37,38,39)
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n/an/a 10.4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cloned Akt2 expressed in Drosophila S2 cells by HTRF assay


Bioorg Med Chem Lett 19: 834-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.017
BindingDB Entry DOI: 10.7270/Q2PR7VT5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50256720
PNG
(3-(chloromethyl)-9-phenyl-8-(4-((4-(5-(pyridin-2-y...)
Show SMILES ClCc1nnc2c3cc(-c4ccccc4)c(nc3ccn12)-c1ccc(CN2CCC(CC2)c2nnc([nH]2)-c2ccccn2)cc1
Show InChI InChI=1S/C35H30ClN9/c36-21-31-40-43-35-28-20-27(24-6-2-1-3-7-24)32(38-29(28)15-19-45(31)35)25-11-9-23(10-12-25)22-44-17-13-26(14-18-44)33-39-34(42-41-33)30-8-4-5-16-37-30/h1-12,15-16,19-20,26H,13-14,17-18,21-22H2,(H,39,41,42)
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n/an/a 10.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cloned Akt2 expressed in Drosophila S2 cells by HTRF assay


Bioorg Med Chem Lett 19: 834-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.017
BindingDB Entry DOI: 10.7270/Q2PR7VT5
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Mus musculus)
BDBM50242510
PNG
(CHEMBL4095146)
Show SMILES C[C@H](c1ccccc1CN)n1c2cc(F)c(cc2oc1=O)S(=O)(=O)Nc1cccc(F)n1
Show InChI InChI=1S/C21H18F2N4O4S/c1-12(14-6-3-2-5-13(14)11-24)27-16-9-15(22)18(10-17(16)31-21(27)28)32(29,30)26-20-8-4-7-19(23)25-20/h2-10,12H,11,24H2,1H3,(H,25,26)/t12-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of 50% inactivated mouse Nav1.7alpha incubated for 5 mins measured at 10 secs interval by PatchXpress automated electrophysiology method


Bioorg Med Chem Lett 27: 2683-2688 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.040
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50240267
PNG
(CHEMBL2325014)
Show SMILES Nc1[nH]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(cc1Cl)S(=O)(=O)Nc1cscn1
Show InChI InChI=1S/C18H12Cl2FN5O3S2/c19-9-1-2-14(10(3-9)11-6-24-25-18(11)22)29-15-5-13(21)16(4-12(15)20)31(27,28)26-17-7-30-8-23-17/h1-8,26H,(H3,22,24,25)
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n/an/a 11n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of 50% inactivated human Nav1.5alpha expressed in HEK293 cells measured after 5 to 10 mins post compound washout by PatchXpress automated ...


Bioorg Med Chem Lett 27: 2683-2688 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.040
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50256719
PNG
(3-methyl-9-phenyl-8-(4-((4-(5-(pyridin-2-yl)-1H-1,...)
Show SMILES Cc1nnc2c3cc(-c4ccccc4)c(nc3ccn12)-c1ccc(CN2CCC(CC2)c2nnc([nH]2)-c2ccccn2)cc1
Show InChI InChI=1S/C35H31N9/c1-23-39-42-35-29-21-28(25-7-3-2-4-8-25)32(37-30(29)16-20-44(23)35)26-12-10-24(11-13-26)22-43-18-14-27(15-19-43)33-38-34(41-40-33)31-9-5-6-17-36-31/h2-13,16-17,20-21,27H,14-15,18-19,22H2,1H3,(H,38,40,41)
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n/an/a 14.6n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cloned Akt2 expressed in Drosophila S2 cells by HTRF assay


Bioorg Med Chem Lett 19: 834-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.017
BindingDB Entry DOI: 10.7270/Q2PR7VT5
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50256716
PNG
(9-phenyl-8-(4-((4-(5-(pyridin-2-yl)-1H-1,2,4-triaz...)
Show SMILES S=c1[nH]nc2c3cc(-c4ccccc4)c(nc3ccn12)-c1ccc(CN2CCC(CC2)c2nnc([nH]2)-c2ccccn2)cc1
Show InChI InChI=1S/C34H29N9S/c44-34-41-40-33-27-20-26(23-6-2-1-3-7-23)30(36-28(27)15-19-43(33)34)24-11-9-22(10-12-24)21-42-17-13-25(14-18-42)31-37-32(39-38-31)29-8-4-5-16-35-29/h1-12,15-16,19-20,25H,13-14,17-18,21H2,(H,41,44)(H,37,38,39)
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n/an/a 17n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Akt1 (unknown origin) by cell based assay


Bioorg Med Chem Lett 19: 834-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.017
BindingDB Entry DOI: 10.7270/Q2PR7VT5
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50256722
PNG
(2-((9-phenyl-8-(4-((4-(5-(pyridin-2-yl)-1H-1,2,4-t...)
Show SMILES OCCNCc1nnc2c3cc(-c4ccccc4)c(nc3ccn12)-c1ccc(CN2CCC(CC2)c2nnc([nH]2)-c2ccccn2)cc1
Show InChI InChI=1S/C37H36N10O/c48-21-17-38-23-33-42-45-37-30-22-29(26-6-2-1-3-7-26)34(40-31(30)15-20-47(33)37)27-11-9-25(10-12-27)24-46-18-13-28(14-19-46)35-41-36(44-43-35)32-8-4-5-16-39-32/h1-12,15-16,20,22,28,38,48H,13-14,17-19,21,23-24H2,(H,41,43,44)
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n/an/a 17n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cloned Akt1 expressed in Drosophila S2 cells by HTRF assay


Bioorg Med Chem Lett 19: 834-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.017
BindingDB Entry DOI: 10.7270/Q2PR7VT5
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50256714
PNG
(9-phenyl-8-(4-((4-(5-(pyridin-2-yl)-1H-1,2,4-triaz...)
Show SMILES Nc1nnc2c3cc(-c4ccccc4)c(nc3ccn12)-c1ccc(CN2CCC(CC2)c2nnc([nH]2)-c2ccccn2)cc1
Show InChI InChI=1S/C34H30N10/c35-34-42-41-33-27-20-26(23-6-2-1-3-7-23)30(37-28(27)15-19-44(33)34)24-11-9-22(10-12-24)21-43-17-13-25(14-18-43)31-38-32(40-39-31)29-8-4-5-16-36-29/h1-12,15-16,19-20,25H,13-14,17-18,21H2,(H2,35,42)(H,38,39,40)
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n/an/a 18.1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Akt1 (unknown origin) by cell based assay


Bioorg Med Chem Lett 19: 834-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.017
BindingDB Entry DOI: 10.7270/Q2PR7VT5
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50256723
PNG
(9-phenyl-8-(4-((4-(4-(pyridin-2-yl)-1H-imidazol-1-...)
Show SMILES Nc1nnc2c3cc(-c4ccccc4)c(nc3ccn12)-c1ccc(CN2CCC(CC2)n2cnc(c2)-c2ccccn2)cc1
Show InChI InChI=1S/C35H31N9/c36-35-41-40-34-29-20-28(25-6-2-1-3-7-25)33(39-30(29)15-19-44(34)35)26-11-9-24(10-12-26)21-42-17-13-27(14-18-42)43-22-32(38-23-43)31-8-4-5-16-37-31/h1-12,15-16,19-20,22-23,27H,13-14,17-18,21H2,(H2,36,41)
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n/an/a 18.3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Akt1 (unknown origin) by cell based assay


Bioorg Med Chem Lett 19: 834-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.017
BindingDB Entry DOI: 10.7270/Q2PR7VT5
More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50242509
PNG
(CHEMBL4068937)
Show SMILES C[C@H](c1cccc2CCNCc12)n1c2ccc(cc2oc1=O)S(=O)(=O)Nc1ncns1
Show InChI InChI=1S/C20H19N5O4S2/c1-12(15-4-2-3-13-7-8-21-10-16(13)15)25-17-6-5-14(9-18(17)29-20(25)26)31(27,28)24-19-22-11-23-30-19/h2-6,9,11-12,21H,7-8,10H2,1H3,(H,22,23,24)/t12-/m1/s1
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n/an/a 21n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells incubated for 5 mins measured at 10 secs interval by PatchXpress automated ...


Bioorg Med Chem Lett 27: 2683-2688 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.040
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM102307
PNG
(US8536193, 3-1)
Show SMILES NC(=N)n1c2cc(-c3ccccc3)c(nc2ccc1=N)-c1ccc(cc1)C1(N)CCC1
Show InChI InChI=1S/C25H24N6/c26-22-12-11-20-21(31(22)24(27)28)15-19(16-5-2-1-3-6-16)23(30-20)17-7-9-18(10-8-17)25(29)13-4-14-25/h1-3,5-12,15,26H,4,13-14,29H2,(H3,27,28)
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n/an/a 24n/an/an/an/a7.5n/a



Merck Sharp & Dohme Corp.; MSD K.K.

US Patent


Assay Description
Activated Akt isoforms and pleckstrin homology domain deletion constructs were assayed utilizing a GSK-derived biotinylated peptide substrate. The e...


US Patent US8536193 (2013)


BindingDB Entry DOI: 10.7270/Q2NK3CP1
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50256717
PNG
(1-(9-phenyl-8-(4-((4-(5-(pyridin-2-yl)-1H-1,2,4-tr...)
Show SMILES NC(=O)Nc1nnc2c3cc(-c4ccccc4)c(nc3ccn12)-c1ccc(CN2CCC(CC2)c2nnc([nH]2)-c2ccccn2)cc1
Show InChI InChI=1S/C35H31N11O/c36-34(47)40-35-44-43-33-27-20-26(23-6-2-1-3-7-23)30(38-28(27)15-19-46(33)35)24-11-9-22(10-12-24)21-45-17-13-25(14-18-45)31-39-32(42-41-31)29-8-4-5-16-37-29/h1-12,15-16,19-20,25H,13-14,17-18,21H2,(H,39,41,42)(H3,36,40,44,47)
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n/an/a 24.1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cloned Akt2 expressed in Drosophila S2 cells by HTRF assay


Bioorg Med Chem Lett 19: 834-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.017
BindingDB Entry DOI: 10.7270/Q2PR7VT5
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50256719
PNG
(3-methyl-9-phenyl-8-(4-((4-(5-(pyridin-2-yl)-1H-1,...)
Show SMILES Cc1nnc2c3cc(-c4ccccc4)c(nc3ccn12)-c1ccc(CN2CCC(CC2)c2nnc([nH]2)-c2ccccn2)cc1
Show InChI InChI=1S/C35H31N9/c1-23-39-42-35-29-21-28(25-7-3-2-4-8-25)32(37-30(29)16-20-44(23)35)26-12-10-24(11-13-26)22-43-18-14-27(15-19-43)33-38-34(41-40-33)31-9-5-6-17-36-31/h2-13,16-17,20-21,27H,14-15,18-19,22H2,1H3,(H,38,40,41)
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n/an/a 24.6n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Akt1 (unknown origin) by cell based assay


Bioorg Med Chem Lett 19: 834-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.017
BindingDB Entry DOI: 10.7270/Q2PR7VT5
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50256720
PNG
(3-(chloromethyl)-9-phenyl-8-(4-((4-(5-(pyridin-2-y...)
Show SMILES ClCc1nnc2c3cc(-c4ccccc4)c(nc3ccn12)-c1ccc(CN2CCC(CC2)c2nnc([nH]2)-c2ccccn2)cc1
Show InChI InChI=1S/C35H30ClN9/c36-21-31-40-43-35-28-20-27(24-6-2-1-3-7-24)32(38-29(28)15-19-45(31)35)25-11-9-23(10-12-25)22-44-17-13-26(14-18-44)33-39-34(42-41-33)30-8-4-5-16-37-30/h1-12,15-16,19-20,26H,13-14,17-18,21-22H2,(H,39,41,42)
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n/an/a 26.7n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cloned Akt1 expressed in Drosophila S2 cells by HTRF assay


Bioorg Med Chem Lett 19: 834-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.017
BindingDB Entry DOI: 10.7270/Q2PR7VT5
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50256715
PNG
(9-phenyl-8-(4-((4-(5-(pyridin-2-yl)-1H-1,2,4-triaz...)
Show SMILES O=c1[nH]nc2c3cc(-c4ccccc4)c(nc3ccn12)-c1ccc(CN2CCC(CC2)c2nnc([nH]2)-c2ccccn2)cc1
Show InChI InChI=1S/C34H29N9O/c44-34-41-40-33-27-20-26(23-6-2-1-3-7-23)30(36-28(27)15-19-43(33)34)24-11-9-22(10-12-24)21-42-17-13-25(14-18-42)31-37-32(39-38-31)29-8-4-5-16-35-29/h1-12,15-16,19-20,25H,13-14,17-18,21H2,(H,41,44)(H,37,38,39)
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n/an/a 27n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Akt1 (unknown origin) by cell based assay


Bioorg Med Chem Lett 19: 834-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.017
BindingDB Entry DOI: 10.7270/Q2PR7VT5
More data for this
Ligand-Target Pair
Sodium channel alpha subunits; brain (Types I, II, III)


(Homo sapiens (Human))
BDBM50242509
PNG
(CHEMBL4068937)
Show SMILES C[C@H](c1cccc2CCNCc12)n1c2ccc(cc2oc1=O)S(=O)(=O)Nc1ncns1
Show InChI InChI=1S/C20H19N5O4S2/c1-12(15-4-2-3-13-7-8-21-10-16(13)15)25-17-6-5-14(9-18(17)29-20(25)26)31(27,28)24-19-22-11-23-30-19/h2-6,9,11-12,21H,7-8,10H2,1H3,(H,22,23,24)/t12-/m1/s1
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n/an/a 29n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of Nav1.2 (unknown origin)


Bioorg Med Chem Lett 27: 2683-2688 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.040
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Mus musculus)
BDBM50242509
PNG
(CHEMBL4068937)
Show SMILES C[C@H](c1cccc2CCNCc12)n1c2ccc(cc2oc1=O)S(=O)(=O)Nc1ncns1
Show InChI InChI=1S/C20H19N5O4S2/c1-12(15-4-2-3-13-7-8-21-10-16(13)15)25-17-6-5-14(9-18(17)29-20(25)26)31(27,28)24-19-22-11-23-30-19/h2-6,9,11-12,21H,7-8,10H2,1H3,(H,22,23,24)/t12-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of [3H]PIA binding to rat cortical adenosine A1 receptor


Bioorg Med Chem Lett 27: 2683-2688 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.040
More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50242509
PNG
(CHEMBL4068937)
Show SMILES C[C@H](c1cccc2CCNCc12)n1c2ccc(cc2oc1=O)S(=O)(=O)Nc1ncns1
Show InChI InChI=1S/C20H19N5O4S2/c1-12(15-4-2-3-13-7-8-21-10-16(13)15)25-17-6-5-14(9-18(17)29-20(25)26)31(27,28)24-19-22-11-23-30-19/h2-6,9,11-12,21H,7-8,10H2,1H3,(H,22,23,24)/t12-/m1/s1
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n/an/a 31n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of NaV1.7 channel in human DRG neurons assessed as reduction of TTX-sensitive current by whole cell patch clamp assay


Bioorg Med Chem Lett 27: 2683-2688 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.040
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM102311
PNG
(US8536193, 2-1)
Show SMILES NC1(CCC1)c1ccc(cc1)-c1nc2ccc(=N)n(C(=N)c3ccccc3)c2cc1-c1ccccc1
Show InChI InChI=1S/C31H27N5/c32-28-17-16-26-27(36(28)30(33)23-10-5-2-6-11-23)20-25(21-8-3-1-4-9-21)29(35-26)22-12-14-24(15-13-22)31(34)18-7-19-31/h1-6,8-17,20,32-33H,7,18-19,34H2
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n/an/a 32n/an/an/an/a7.5n/a



Merck Sharp & Dohme Corp.; MSD K.K.

US Patent


Assay Description
Activated Akt isoforms and pleckstrin homology domain deletion constructs were assayed utilizing a GSK-derived biotinylated peptide substrate. The e...


US Patent US8536193 (2013)


BindingDB Entry DOI: 10.7270/Q2NK3CP1
More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50242510
PNG
(CHEMBL4095146)
Show SMILES C[C@H](c1ccccc1CN)n1c2cc(F)c(cc2oc1=O)S(=O)(=O)Nc1cccc(F)n1
Show InChI InChI=1S/C21H18F2N4O4S/c1-12(14-6-3-2-5-13(14)11-24)27-16-9-15(22)18(10-17(16)31-21(27)28)32(29,30)26-20-8-4-7-19(23)25-20/h2-10,12H,11,24H2,1H3,(H,25,26)/t12-/m1/s1
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n/an/a 39n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells incubated for 5 mins measured at 10 secs interval by PatchXpress automated ...


Bioorg Med Chem Lett 27: 2683-2688 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.040
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM102312
PNG
(US8536193, 1-9)
Show SMILES NC(=O)n1c2cc(-c3ccccc3)c(nc2ccc1=N)-c1ccc(cc1)C1(CCC1)NC(=O)Cc1cccnc1
Show InChI InChI=1S/C32H28N6O2/c33-28-14-13-26-27(38(28)31(34)40)19-25(22-7-2-1-3-8-22)30(36-26)23-9-11-24(12-10-23)32(15-5-16-32)37-29(39)18-21-6-4-17-35-20-21/h1-4,6-14,17,19-20,33H,5,15-16,18H2,(H2,34,40)(H,37,39)
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n/an/a 39n/an/an/an/a7.5n/a



Merck Sharp & Dohme Corp.; MSD K.K.

US Patent


Assay Description
Activated Akt isoforms and pleckstrin homology domain deletion constructs were assayed utilizing a GSK-derived biotinylated peptide substrate. The e...


US Patent US8536193 (2013)


BindingDB Entry DOI: 10.7270/Q2NK3CP1
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50256718
PNG
(9-phenyl-8-(4-((4-(5-(pyridin-2-yl)-1H-1,2,4-triaz...)
Show SMILES C(N1CCC(CC1)c1nnc([nH]1)-c1ccccn1)c1ccc(cc1)-c1nc2ccn3cnnc3c2cc1-c1ccccc1
Show InChI InChI=1S/C34H29N9/c1-2-6-24(7-3-1)27-20-28-29(15-19-43-22-36-41-34(28)43)37-31(27)25-11-9-23(10-12-25)21-42-17-13-26(14-18-42)32-38-33(40-39-32)30-8-4-5-16-35-30/h1-12,15-16,19-20,22,26H,13-14,17-18,21H2,(H,38,39,40)
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n/an/a 41n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Akt2 (unknown origin) by cell based assay


Bioorg Med Chem Lett 19: 834-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.017
BindingDB Entry DOI: 10.7270/Q2PR7VT5
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50256722
PNG
(2-((9-phenyl-8-(4-((4-(5-(pyridin-2-yl)-1H-1,2,4-t...)
Show SMILES OCCNCc1nnc2c3cc(-c4ccccc4)c(nc3ccn12)-c1ccc(CN2CCC(CC2)c2nnc([nH]2)-c2ccccn2)cc1
Show InChI InChI=1S/C37H36N10O/c48-21-17-38-23-33-42-45-37-30-22-29(26-6-2-1-3-7-26)34(40-31(30)15-20-47(33)37)27-11-9-25(10-12-27)24-46-18-13-28(14-19-46)35-41-36(44-43-35)32-8-4-5-16-39-32/h1-12,15-16,20,22,28,38,48H,13-14,17-19,21,23-24H2,(H,41,43,44)
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n/an/a 41.8n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Akt1 (unknown origin) by cell based assay


Bioorg Med Chem Lett 19: 834-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.017
BindingDB Entry DOI: 10.7270/Q2PR7VT5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50256714
PNG
(9-phenyl-8-(4-((4-(5-(pyridin-2-yl)-1H-1,2,4-triaz...)
Show SMILES Nc1nnc2c3cc(-c4ccccc4)c(nc3ccn12)-c1ccc(CN2CCC(CC2)c2nnc([nH]2)-c2ccccn2)cc1
Show InChI InChI=1S/C34H30N10/c35-34-42-41-33-27-20-26(23-6-2-1-3-7-23)30(37-28(27)15-19-44(33)34)24-11-9-22(10-12-24)21-43-17-13-25(14-18-43)31-38-32(40-39-31)29-8-4-5-16-36-29/h1-12,15-16,19-20,25H,13-14,17-18,21H2,(H2,35,42)(H,38,39,40)
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n/an/a 47.7n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Akt2 (unknown origin) by cell based assay


Bioorg Med Chem Lett 19: 834-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.017
BindingDB Entry DOI: 10.7270/Q2PR7VT5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM102308
PNG
(US8536193, 4-1)
Show SMILES CC(=N)n1c2cc(-c3ccccc3)c(nc2ccc1=N)-c1ccc(cc1)C1(N)CCC1
Show InChI InChI=1S/C26H25N5/c1-17(27)31-23-16-21(18-6-3-2-4-7-18)25(30-22(23)12-13-24(31)28)19-8-10-20(11-9-19)26(29)14-5-15-26/h2-4,6-13,16,27-28H,5,14-15,29H2,1H3
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n/an/a 50n/an/an/an/a7.5n/a



Merck Sharp & Dohme Corp.; MSD K.K.

US Patent


Assay Description
Activated Akt isoforms and pleckstrin homology domain deletion constructs were assayed utilizing a GSK-derived biotinylated peptide substrate. The e...


US Patent US8536193 (2013)


BindingDB Entry DOI: 10.7270/Q2NK3CP1
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50256721
PNG
(3-((4-methylpiperazin-1-yl)methyl)-9-phenyl-8-(4-(...)
Show SMILES CN1CCN(Cc2nnc3c4cc(-c5ccccc5)c(nc4ccn23)-c2ccc(CN3CCC(CC3)c3nnc([nH]3)-c3ccccn3)cc2)CC1
Show InChI InChI=1S/C40H41N11/c1-48-21-23-50(24-22-48)27-36-44-47-40-33-25-32(29-7-3-2-4-8-29)37(42-34(33)16-20-51(36)40)30-12-10-28(11-13-30)26-49-18-14-31(15-19-49)38-43-39(46-45-38)35-9-5-6-17-41-35/h2-13,16-17,20,25,31H,14-15,18-19,21-24,26-27H2,1H3,(H,43,45,46)
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n/an/a 55.1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cloned Akt2 expressed in Drosophila S2 cells by HTRF assay


Bioorg Med Chem Lett 19: 834-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.017
BindingDB Entry DOI: 10.7270/Q2PR7VT5
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM50256721
PNG
(3-((4-methylpiperazin-1-yl)methyl)-9-phenyl-8-(4-(...)
Show SMILES CN1CCN(Cc2nnc3c4cc(-c5ccccc5)c(nc4ccn23)-c2ccc(CN3CCC(CC3)c3nnc([nH]3)-c3ccccn3)cc2)CC1
Show InChI InChI=1S/C40H41N11/c1-48-21-23-50(24-22-48)27-36-44-47-40-33-25-32(29-7-3-2-4-8-29)37(42-34(33)16-20-51(36)40)30-12-10-28(11-13-30)26-49-18-14-31(15-19-49)38-43-39(46-45-38)35-9-5-6-17-41-35/h2-13,16-17,20,25,31H,14-15,18-19,21-24,26-27H2,1H3,(H,43,45,46)
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n/an/a 62.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Akt1 (unknown origin) by cell based assay


Bioorg Med Chem Lett 19: 834-6 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.017
BindingDB Entry DOI: 10.7270/Q2PR7VT5
More data for this
Ligand-Target Pair
Sodium channel alpha subunit


(Homo sapiens (Human))
BDBM50242508
PNG
(CHEMBL4084948)
Show SMILES C[C@H](c1ccccc1)n1c2ccc(cc2oc1=O)S(=O)(=O)Nc1ncns1
Show InChI InChI=1S/C17H14N4O4S2/c1-11(12-5-3-2-4-6-12)21-14-8-7-13(9-15(14)25-17(21)22)27(23,24)20-16-18-10-19-26-16/h2-11H,1H3,(H,18,19,20)/t11-/m1/s1
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n/an/a 74n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells incubated for 5 mins measured at 10 secs interval by PatchXpress automated ...


Bioorg Med Chem Lett 27: 2683-2688 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.040
More data for this
Ligand-Target Pair
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