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Compile Data Set for Download or QSAR

Found 324 hits with Last Name = 'tsukuda' and Initial = 't'   
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
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50344644
PNG
(8-(2-(diethylamino)ethoxy)-3-ethoxy-6,6-dimethylbe...)
Show SMILES CCOc1ccc2c3c(oc2c1)C(C)(C)c1cc(OCCN(CC)CC)ccc1C3=O
Show InChI InChI=1S/C26H31NO4/c1-6-27(7-2)13-14-30-17-9-11-19-21(15-17)26(4,5)25-23(24(19)28)20-12-10-18(29-8-3)16-22(20)31-25/h9-12,15-16H,6-8,13-14H2,1-5H3
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170n/an/an/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Competitive inhibition of ALK phosphorylation by Lineweaver-Burk plot analysis


Bioorg Med Chem Lett 21: 3788-93 (2011)

Checked by Author
Article DOI: 10.1016/j.bmcl.2011.04.020
BindingDB Entry DOI: 10.7270/Q2Q81DF2
More data for this
Ligand-Target Pair
Cytochrome P450 51


(Homo sapiens (Human))
BDBM50215878
PNG
(CHEMBL54768 | Ro-092056)
Show SMILES CCc1ccc(CC[C@@H]2CCC(C)(C)[C@H](OC)[C@H]2Cn2cncn2)cc1
Show InChI InChI=1S/C22H33N3O/c1-5-17-6-8-18(9-7-17)10-11-19-12-13-22(2,3)21(26-4)20(19)14-25-16-23-15-24-25/h6-9,15-16,19-21H,5,10-14H2,1-4H3/t19-,20+,21-/m1/s1
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n/an/a 0.0100n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
In vitro inhibition of cytochrome P450 lanosterol C14 demethylase in Candida albicans CY1005


Bioorg Med Chem Lett 8: 1819-24 (1998)


Article DOI: 10.1016/s0960-894x(98)00316-3
BindingDB Entry DOI: 10.7270/Q2H997D2
More data for this
Ligand-Target Pair
Cytochrome P450 51


(Homo sapiens (Human))
BDBM50215880
PNG
(CHEMBL52311 | Ro-092364)
Show SMILES CC1(C)CC[C@@H](COc2ccc(OC(F)(F)F)cc2)[C@H](Cn2cncn2)C1OCCO
Show InChI InChI=1S/C21H28F3N3O4/c1-20(2)8-7-15(12-30-16-3-5-17(6-4-16)31-21(22,23)24)18(19(20)29-10-9-28)11-27-14-25-13-26-27/h3-6,13-15,18-19,28H,7-12H2,1-2H3/t15-,18-,19?/m0/s1
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n/an/a 0.0100n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
In vitro inhibition of cytochrome P450 lanosterol C14 demethylase in Candida albicans CY1005


Bioorg Med Chem Lett 8: 1819-24 (1998)


Article DOI: 10.1016/s0960-894x(98)00316-3
BindingDB Entry DOI: 10.7270/Q2H997D2
More data for this
Ligand-Target Pair
Cytochrome P450 51


(Homo sapiens (Human))
BDBM50215879
PNG
(CHEMBL415943 | Ro-092435)
Show SMILES CO\N=C1/[C@@H](Cn2cncn2)[C@H](COc2ccc(OC(F)(F)F)cc2)CCC1(C)C
Show InChI InChI=1S/C20H25F3N4O3/c1-19(2)9-8-14(17(18(19)26-28-3)10-27-13-24-12-25-27)11-29-15-4-6-16(7-5-15)30-20(21,22)23/h4-7,12-14,17H,8-11H2,1-3H3/b26-18+/t14-,17-/m0/s1
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n/an/a 0.0240n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
In vitro inhibition of cytochrome P450 lanosterol C14 demethylase in Candida albicans CY1005


Bioorg Med Chem Lett 8: 1819-24 (1998)


Article DOI: 10.1016/s0960-894x(98)00316-3
BindingDB Entry DOI: 10.7270/Q2H997D2
More data for this
Ligand-Target Pair
Cytochrome P450 51


(Homo sapiens (Human))
BDBM50215883
PNG
(CHEMBL53214 | Ro-092182)
Show SMILES CCc1ccc(CC[C@@H]2CCC(C)(C)\C(=N\O)[C@H]2Cn2cncn2)cc1
Show InChI InChI=1S/C21H30N4O/c1-4-16-5-7-17(8-6-16)9-10-18-11-12-21(2,3)20(24-26)19(18)13-25-15-22-14-23-25/h5-8,14-15,18-19,26H,4,9-13H2,1-3H3/b24-20+/t18-,19+/m1/s1
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n/an/a 0.0260n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
In vitro inhibition of cytochrome P450 lanosterol C14 demethylase in Candida albicans CY1005


Bioorg Med Chem Lett 8: 1819-24 (1998)


Article DOI: 10.1016/s0960-894x(98)00316-3
BindingDB Entry DOI: 10.7270/Q2H997D2
More data for this
Ligand-Target Pair
Cytochrome P450 51


(Homo sapiens (Human))
BDBM50215876
PNG
(CHEMBL53213 | Ro-092173)
Show SMILES CCc1ccc(CC[C@@H]2CCC(C)(C)C(OCCO)[C@H]2Cn2cncn2)cc1
Show InChI InChI=1S/C23H35N3O2/c1-4-18-5-7-19(8-6-18)9-10-20-11-12-23(2,3)22(28-14-13-27)21(20)15-26-17-24-16-25-26/h5-8,16-17,20-22,27H,4,9-15H2,1-3H3/t20-,21+,22?/m1/s1
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n/an/a 0.0320n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
In vitro inhibition of cytochrome P450 lanosterol C14 demethylase in Candida albicans CY1005


Bioorg Med Chem Lett 8: 1819-24 (1998)


Article DOI: 10.1016/s0960-894x(98)00316-3
BindingDB Entry DOI: 10.7270/Q2H997D2
More data for this
Ligand-Target Pair
Cytochrome P450 51


(Homo sapiens (Human))
BDBM50215882
PNG
(CHEMBL298394 | Ro-092183)
Show SMILES CCc1ccc(CC[C@@H]2CCC(C)(C)\C(=N\OC)[C@H]2Cn2cncn2)cc1
Show InChI InChI=1S/C22H32N4O/c1-5-17-6-8-18(9-7-17)10-11-19-12-13-22(2,3)21(25-27-4)20(19)14-26-16-23-15-24-26/h6-9,15-16,19-20H,5,10-14H2,1-4H3/b25-21+/t19-,20+/m1/s1
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n/an/a 0.0320n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
In vitro inhibition of cytochrome P450 lanosterol C14 demethylase in Candida albicans CY1005


Bioorg Med Chem Lett 8: 1819-24 (1998)


Article DOI: 10.1016/s0960-894x(98)00316-3
BindingDB Entry DOI: 10.7270/Q2H997D2
More data for this
Ligand-Target Pair
Cytochrome P450 51


(Homo sapiens (Human))
BDBM25817
PNG
(2-(2,4-difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-...)
Show SMILES OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
Show InChI InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2
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n/an/a 0.0390n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
In vitro inhibition of cytochrome P450 lanosterol C14 demethylase in Candida albicans CY1005 (experiment 2)


Bioorg Med Chem Lett 8: 1819-24 (1998)


Article DOI: 10.1016/s0960-894x(98)00316-3
BindingDB Entry DOI: 10.7270/Q2H997D2
More data for this
Ligand-Target Pair
Cytochrome P450 51


(Homo sapiens (Human))
BDBM25817
PNG
(2-(2,4-difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-...)
Show SMILES OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
Show InChI InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2
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n/an/a 0.0420n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
In vitro inhibition of cytochrome P450 lanosterol C14 demethylase in Candida albicans CY1005 (experiment 1)


Bioorg Med Chem Lett 8: 1819-24 (1998)


Article DOI: 10.1016/s0960-894x(98)00316-3
BindingDB Entry DOI: 10.7270/Q2H997D2
More data for this
Ligand-Target Pair
Cytochrome P450 51


(Homo sapiens (Human))
BDBM50215877
PNG
(CHEMBL51326 | Ro-092392)
Show SMILES COC1[C@@H](Cn2cncn2)[C@H](COc2ccc(OC(F)(F)F)cc2)CCC1(C)C
Show InChI InChI=1S/C20H26F3N3O3/c1-19(2)9-8-14(17(18(19)27-3)10-26-13-24-12-25-26)11-28-15-4-6-16(7-5-15)29-20(21,22)23/h4-7,12-14,17-18H,8-11H2,1-3H3/t14-,17-,18?/m0/s1
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n/an/a 0.0490n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
In vitro inhibition of cytochrome P450 lanosterol C14 demethylase in Candida albicans CY1005


Bioorg Med Chem Lett 8: 1819-24 (1998)


Article DOI: 10.1016/s0960-894x(98)00316-3
BindingDB Entry DOI: 10.7270/Q2H997D2
More data for this
Ligand-Target Pair
Cytochrome P450 51


(Homo sapiens (Human))
BDBM50215881
PNG
(CHEMBL415955 | Ro-092385)
Show SMILES CC1(C)CC[C@@H](COc2ccc(OC(F)(F)F)cc2)[C@H](Cn2cncn2)\C1=N/O
Show InChI InChI=1S/C19H23F3N4O3/c1-18(2)8-7-13(16(17(18)25-27)9-26-12-23-11-24-26)10-28-14-3-5-15(6-4-14)29-19(20,21)22/h3-6,11-13,16,27H,7-10H2,1-2H3/b25-17+/t13-,16-/m0/s1
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n/an/a 0.0540n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
In vitro inhibition of cytochrome P450 lanosterol C14 demethylase in Candida albicans CY1005


Bioorg Med Chem Lett 8: 1819-24 (1998)


Article DOI: 10.1016/s0960-894x(98)00316-3
BindingDB Entry DOI: 10.7270/Q2H997D2
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50362778
PNG
(CHEMBL1940182)
Show SMILES CCCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N1CCC(CC1)N1CCOCC1
Show InChI InChI=1S/C31H36N4O2/c1-4-5-21-17-24-25(18-27(21)35-10-8-22(9-11-35)34-12-14-37-15-13-34)31(2,3)30-28(29(24)36)23-7-6-20(19-32)16-26(23)33-30/h6-7,16-18,22,33H,4-5,8-15H2,1-3H3
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n/an/a 1.10n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of ALK using Bio-Gastrintide as substrate by TR-FRET assay in presence of 30 uM of ATP


Bioorg Med Chem 20: 1271-80 (2012)


Article DOI: 10.1016/j.bmc.2011.12.021
BindingDB Entry DOI: 10.7270/Q23B60KW
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50362779
PNG
(CHEMBL1940181 | US9126931, 346)
Show SMILES Cc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N1CCC(CC1)N1CCOCC1
Show InChI InChI=1S/C29H32N4O2/c1-18-14-22-23(16-25(18)33-8-6-20(7-9-33)32-10-12-35-13-11-32)29(2,3)28-26(27(22)34)21-5-4-19(17-30)15-24(21)31-28/h4-5,14-16,20,31H,6-13H2,1-3H3
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Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of ALK using Bio-Gastrintide as substrate by TR-FRET assay in presence of 30 uM of ATP


Bioorg Med Chem 20: 1271-80 (2012)


Article DOI: 10.1016/j.bmc.2011.12.021
BindingDB Entry DOI: 10.7270/Q23B60KW
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50344664
PNG
(6,6-dimethyl-8-(1-(oxetan-3-yl)piperidin-4-yl)-11-...)
Show SMILES CC1(C)c2[nH]c3cc(ccc3c2C(=O)c2ccc(cc12)C1CCN(CC1)C1COC1)C#N
Show InChI InChI=1S/C27H27N3O2/c1-27(2)22-12-18(17-7-9-30(10-8-17)19-14-32-15-19)4-6-20(22)25(31)24-21-5-3-16(13-28)11-23(21)29-26(24)27/h3-6,11-12,17,19,29H,7-10,14-15H2,1-2H3
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n/an/a 1.5n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of ALK assessed as biotin-EGPWLEEEEEAYGWMDF peptide phosphorylation by TR-FRET assay


Bioorg Med Chem Lett 21: 3788-93 (2011)

Checked by Author
Article DOI: 10.1016/j.bmcl.2011.04.020
BindingDB Entry DOI: 10.7270/Q2Q81DF2
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50344664
PNG
(6,6-dimethyl-8-(1-(oxetan-3-yl)piperidin-4-yl)-11-...)
Show SMILES CC1(C)c2[nH]c3cc(ccc3c2C(=O)c2ccc(cc12)C1CCN(CC1)C1COC1)C#N
Show InChI InChI=1S/C27H27N3O2/c1-27(2)22-12-18(17-7-9-30(10-8-17)19-14-32-15-19)4-6-20(22)25(31)24-21-5-3-16(13-28)11-23(21)29-26(24)27/h3-6,11-12,17,19,29H,7-10,14-15H2,1-2H3
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n/an/a 1.5n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of ALK activity by TR-FRET assay


J Med Chem 54: 6286-94 (2011)


Article DOI: 10.1021/jm200652u
BindingDB Entry DOI: 10.7270/Q2P55NWZ
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50344662
PNG
(8-(4-isopropylpiperazin-1-yl)-6,6-dimethyl-11-oxo-...)
Show SMILES CC(C)N1CCN(CC1)c1ccc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2c1
Show InChI InChI=1S/C26H28N4O/c1-16(2)29-9-11-30(12-10-29)18-6-8-19-21(14-18)26(3,4)25-23(24(19)31)20-7-5-17(15-27)13-22(20)28-25/h5-8,13-14,16,28H,9-12H2,1-4H3
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n/an/a 1.80n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of ALK assessed as biotin-EGPWLEEEEEAYGWMDF peptide phosphorylation by TR-FRET assay


Bioorg Med Chem Lett 21: 3788-93 (2011)

Checked by Author
Article DOI: 10.1016/j.bmcl.2011.04.020
BindingDB Entry DOI: 10.7270/Q2Q81DF2
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50362781
PNG
(1256580-46-7 | AF802 | Alecensa | Alectinib | CH54...)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N1CCC(CC1)N1CCOCC1
Show InChI InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3
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n/an/a 1.90n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of ALK using Bio-Gastrintide as substrate by TR-FRET assay in presence of 30 uM of ATP


Bioorg Med Chem 20: 1271-80 (2012)


Article DOI: 10.1016/j.bmc.2011.12.021
BindingDB Entry DOI: 10.7270/Q23B60KW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50362782
PNG
(CHEMBL1940179)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N1CCN(CC1)C1CCC1
Show InChI InChI=1S/C29H32N4O/c1-4-19-15-22-23(16-25(19)33-12-10-32(11-13-33)20-6-5-7-20)29(2,3)28-26(27(22)34)21-9-8-18(17-30)14-24(21)31-28/h8-9,14-16,20,31H,4-7,10-13H2,1-3H3
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n/an/a 2.40n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of ALK using Bio-Gastrintide as substrate by TR-FRET assay in presence of 30 uM of ATP


Bioorg Med Chem 20: 1271-80 (2012)


Article DOI: 10.1016/j.bmc.2011.12.021
BindingDB Entry DOI: 10.7270/Q23B60KW
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50352764
PNG
(CHEMBL1823220)
Show SMILES CC1(C)c2[nH]c3cc(ccc3c2C(=O)c2cc(C#C)c(cc12)N1CCN(CC1)C1COC1)C#N
Show InChI InChI=1S/C28H26N4O2/c1-4-18-12-21-22(13-24(18)32-9-7-31(8-10-32)19-15-34-16-19)28(2,3)27-25(26(21)33)20-6-5-17(14-29)11-23(20)30-27/h1,5-6,11-13,19,30H,7-10,15-16H2,2-3H3
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n/an/a 2.70n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of ALK activity by TR-FRET assay


J Med Chem 54: 6286-94 (2011)


Article DOI: 10.1021/jm200652u
BindingDB Entry DOI: 10.7270/Q2P55NWZ
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50352760
PNG
(CHEMBL1823221 | US9126931, 350)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N1CCN(CC1)C1COC1
Show InChI InChI=1S/C28H30N4O2/c1-4-18-12-21-22(13-24(18)32-9-7-31(8-10-32)19-15-34-16-19)28(2,3)27-25(26(21)33)20-6-5-17(14-29)11-23(20)30-27/h5-6,11-13,19,30H,4,7-10,15-16H2,1-3H3
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n/an/a 2.90n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of ALK using Bio-Gastrintide as substrate by TR-FRET assay in presence of 30 uM of ATP


Bioorg Med Chem 20: 1271-80 (2012)


Article DOI: 10.1016/j.bmc.2011.12.021
BindingDB Entry DOI: 10.7270/Q23B60KW
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50352760
PNG
(CHEMBL1823221 | US9126931, 350)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N1CCN(CC1)C1COC1
Show InChI InChI=1S/C28H30N4O2/c1-4-18-12-21-22(13-24(18)32-9-7-31(8-10-32)19-15-34-16-19)28(2,3)27-25(26(21)33)20-6-5-17(14-29)11-23(20)30-27/h5-6,11-13,19,30H,4,7-10,15-16H2,1-3H3
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n/an/a 2.90n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of ALK activity by TR-FRET assay


J Med Chem 54: 6286-94 (2011)


Article DOI: 10.1021/jm200652u
BindingDB Entry DOI: 10.7270/Q2P55NWZ
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50344655
PNG
(8-[2-(1,1-Dioxo-1lambda-6-thiomorpholin-4-yl)-etho...)
Show SMILES CC1(C)c2[nH]c3cc(ccc3c2C(=O)c2ccc(OCCN3CCS(=O)(=O)CC3)cc12)C#N
Show InChI InChI=1S/C25H25N3O4S/c1-25(2)20-14-17(32-10-7-28-8-11-33(30,31)12-9-28)4-6-18(20)23(29)22-19-5-3-16(15-26)13-21(19)27-24(22)25/h3-6,13-14,27H,7-12H2,1-2H3
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n/an/a 3.70n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of ALK assessed as biotin-EGPWLEEEEEAYGWMDF peptide phosphorylation by TR-FRET assay


Bioorg Med Chem Lett 21: 3788-93 (2011)

Checked by Author
Article DOI: 10.1016/j.bmcl.2011.04.020
BindingDB Entry DOI: 10.7270/Q2Q81DF2
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50362783
PNG
(CHEMBL1940178)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N1CCN(CC1)C1CC1
Show InChI InChI=1S/C28H30N4O/c1-4-18-14-21-22(15-24(18)32-11-9-31(10-12-32)19-6-7-19)28(2,3)27-25(26(21)33)20-8-5-17(16-29)13-23(20)30-27/h5,8,13-15,19,30H,4,6-7,9-12H2,1-3H3
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n/an/a 5.20n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of ALK using Bio-Gastrintide as substrate by TR-FRET assay in presence of 30 uM of ATP


Bioorg Med Chem 20: 1271-80 (2012)


Article DOI: 10.1016/j.bmc.2011.12.021
BindingDB Entry DOI: 10.7270/Q23B60KW
More data for this
Ligand-Target Pair
p110β/p85α


(Homo sapiens (Human))
BDBM50175003
PNG
(CHEMBL3808812)
Show SMILES CCN1CCN(CC1)c1cc(F)c(NC(=O)N2CCc3c2nc(nc3-c2cnc(N)nc2)N2CCOCC2)c(F)c1
Show InChI InChI=1S/C27H32F2N10O2/c1-2-36-5-7-37(8-6-36)18-13-20(28)23(21(29)14-18)34-27(40)39-4-3-19-22(17-15-31-25(30)32-16-17)33-26(35-24(19)39)38-9-11-41-12-10-38/h13-16H,2-12H2,1H3,(H,34,40)(H2,30,31,32)
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n/an/a 7n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of human PI3K p110beta/p85alpha expressed in baculovirus preincubated for 20 mins followed by addition of phosphorylate phosphatidylinosit...


Bioorg Med Chem 24: 2897-2906 (2016)


Article DOI: 10.1016/j.bmc.2016.04.060
BindingDB Entry DOI: 10.7270/Q21J9CQT
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50344654
PNG
(8-(2-(diethylamino)ethoxy)-6,6-dimethyl-11-oxo-6,1...)
Show SMILES CCN(CC)CCOc1ccc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2c1
Show InChI InChI=1S/C25H27N3O2/c1-5-28(6-2)11-12-30-17-8-10-18-20(14-17)25(3,4)24-22(23(18)29)19-9-7-16(15-26)13-21(19)27-24/h7-10,13-14,27H,5-6,11-12H2,1-4H3
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n/an/a 8n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of ALK assessed as biotin-EGPWLEEEEEAYGWMDF peptide phosphorylation by TR-FRET assay


Bioorg Med Chem Lett 21: 3788-93 (2011)

Checked by Author
Article DOI: 10.1016/j.bmcl.2011.04.020
BindingDB Entry DOI: 10.7270/Q2Q81DF2
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50338198
PNG
(3-(2-morpholino-7-(pyridin-4-yl)-6,7-dihydro-5H-py...)
Show SMILES Oc1cccc(c1)-c1nc(nc2N(CCc12)c1ccncc1)N1CCOCC1
Show InChI InChI=1S/C21H21N5O2/c27-17-3-1-2-15(14-17)19-18-6-9-26(16-4-7-22-8-5-16)20(18)24-21(23-19)25-10-12-28-13-11-25/h1-5,7-8,14,27H,6,9-13H2
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n/an/a 8.60n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate


Bioorg Med Chem Lett 23: 673-8 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.112
BindingDB Entry DOI: 10.7270/Q2KS6SVT
More data for this
Ligand-Target Pair
Serine palmitoyltransferase 2


(Homo sapiens (Human))
BDBM50325998
PNG
((S)-2-((S,E)-1-((S)-1-carboxy-2-(4-(3-methylbut-2-...)
Show SMILES CCCCCCCC(=O)CCCCCC\C=C\[C@H](C(=O)N[C@@H](Cc1ccc(OCC=C(C)C)cc1)C(O)=O)[C@@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C36H53NO10/c1-4-5-6-9-12-15-28(38)16-13-10-7-8-11-14-17-30(36(46,35(44)45)25-32(39)40)33(41)37-31(34(42)43)24-27-18-20-29(21-19-27)47-23-22-26(2)3/h14,17-22,30-31,46H,4-13,15-16,23-25H2,1-3H3,(H,37,41)(H,39,40)(H,42,43)(H,44,45)/b17-14+/t30-,31+,36+/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SPT2 activity in LCB2 transfected human HEK293 cells


Nat Chem Biol 1: 333-7 (2006)


Article DOI: 10.1038/nchembio742
BindingDB Entry DOI: 10.7270/Q2MW2HC2
More data for this
Ligand-Target Pair
p110α/p85α


(Homo sapiens (Human))
BDBM50175020
PNG
(CHEMBL3810369)
Show SMILES CCN1CCN(CC1)c1ccc(NC(=O)N2CCc3c2nc(nc3-c2cnc(N)nc2)N2CCOCC2)c(C)c1
Show InChI InChI=1S/C19H13Cl2F3N2OS/c20-14-2-1-3-15(21)13(14)8-9-17-26-16(10-28-17)18(27)25-12-6-4-11(5-7-12)19(22,23)24/h1-7,10H,8-9H2,(H,25,27)
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n/an/a 10n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of human PI3K p110alpha/p85alpha expressed in baculovirus preincubated for 20 mins followed by addition of phosphorylate phosphatidylinosi...


Bioorg Med Chem 24: 2897-2906 (2016)


Article DOI: 10.1016/j.bmc.2016.04.060
BindingDB Entry DOI: 10.7270/Q21J9CQT
More data for this
Ligand-Target Pair
Serine palmitoyltransferase 1


(Homo sapiens (Human))
BDBM50325998
PNG
((S)-2-((S,E)-1-((S)-1-carboxy-2-(4-(3-methylbut-2-...)
Show SMILES CCCCCCCC(=O)CCCCCC\C=C\[C@H](C(=O)N[C@@H](Cc1ccc(OCC=C(C)C)cc1)C(O)=O)[C@@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C36H53NO10/c1-4-5-6-9-12-15-28(38)16-13-10-7-8-11-14-17-30(36(46,35(44)45)25-32(39)40)33(41)37-31(34(42)43)24-27-18-20-29(21-19-27)47-23-22-26(2)3/h14,17-22,30-31,46H,4-13,15-16,23-25H2,1-3H3,(H,37,41)(H,39,40)(H,42,43)(H,44,45)/b17-14+/t30-,31+,36+/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SPT1 activity in LCB1 transfected human HEK293 cells


Nat Chem Biol 1: 333-7 (2006)


Article DOI: 10.1038/nchembio742
BindingDB Entry DOI: 10.7270/Q2MW2HC2
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50352765
PNG
(CHEMBL1823219)
Show SMILES Cc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N1CCN(CC1)C1COC1
Show InChI InChI=1S/C27H28N4O2/c1-16-10-20-21(12-23(16)31-8-6-30(7-9-31)18-14-33-15-18)27(2,3)26-24(25(20)32)19-5-4-17(13-28)11-22(19)29-26/h4-5,10-12,18,29H,6-9,14-15H2,1-3H3
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n/an/a 11n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of ALK activity by TR-FRET assay


J Med Chem 54: 6286-94 (2011)


Article DOI: 10.1021/jm200652u
BindingDB Entry DOI: 10.7270/Q2P55NWZ
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50344660
PNG
(8-(4-hydroxypiperidin-1-yl)-6,6-dimethyl-11-oxo-6,...)
Show SMILES CC1(C)c2[nH]c3cc(ccc3c2C(=O)c2ccc(cc12)N1CCC(O)CC1)C#N
Show InChI InChI=1S/C24H23N3O2/c1-24(2)19-12-15(27-9-7-16(28)8-10-27)4-6-17(19)22(29)21-18-5-3-14(13-25)11-20(18)26-23(21)24/h3-6,11-12,16,26,28H,7-10H2,1-2H3
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n/an/a 11.4n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of ALK assessed as biotin-EGPWLEEEEEAYGWMDF peptide phosphorylation by TR-FRET assay


Bioorg Med Chem Lett 21: 3788-93 (2011)

Checked by Author
Article DOI: 10.1016/j.bmcl.2011.04.020
BindingDB Entry DOI: 10.7270/Q2Q81DF2
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50344656
PNG
(CHEMBL1779194 | N-(2-(3-cyano-6,6-dimethyl-11-oxo-...)
Show SMILES CC(=O)NCCOc1ccc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2c1
Show InChI InChI=1S/C23H21N3O3/c1-13(27)25-8-9-29-15-5-7-16-18(11-15)23(2,3)22-20(21(16)28)17-6-4-14(12-24)10-19(17)26-22/h4-7,10-11,26H,8-9H2,1-3H3,(H,25,27)
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n/an/a 11.6n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of ALK assessed as biotin-EGPWLEEEEEAYGWMDF peptide phosphorylation by TR-FRET assay


Bioorg Med Chem Lett 21: 3788-93 (2011)

Checked by Author
Article DOI: 10.1016/j.bmcl.2011.04.020
BindingDB Entry DOI: 10.7270/Q2Q81DF2
More data for this
Ligand-Target Pair
p110α/p85α


(Homo sapiens (Human))
BDBM50174998
PNG
(CHEMBL3808691)
Show SMILES Nc1ncc(cn1)-c1nc(nc2N(CCc12)C(=O)Nc1ccccc1)N1CCOCC1
Show InChI InChI=1S/C21H22N8O2/c22-19-23-12-14(13-24-19)17-16-6-7-29(21(30)25-15-4-2-1-3-5-15)18(16)27-20(26-17)28-8-10-31-11-9-28/h1-5,12-13H,6-11H2,(H,25,30)(H2,22,23,24)
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n/an/a 13n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of human PI3K p110alpha/p85alpha expressed in baculovirus preincubated for 20 mins followed by addition of phosphorylate phosphatidylinosi...


Bioorg Med Chem 24: 2897-2906 (2016)


Article DOI: 10.1016/j.bmc.2016.04.060
BindingDB Entry DOI: 10.7270/Q21J9CQT
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50499395
PNG
(CHEMBL3735840)
Show SMILES CN1CCN(CC1)C(=O)c1ccc(cc1)N1CCc2c1nc(nc2-c1cnc(N)nc1)N1CCOCC1
Show InChI InChI=1S/C26H31N9O2/c1-32-8-10-33(11-9-32)24(36)18-2-4-20(5-3-18)35-7-6-21-22(19-16-28-25(27)29-17-19)30-26(31-23(21)35)34-12-14-37-15-13-34/h2-5,16-17H,6-15H2,1H3,(H2,27,28,29)
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n/an/a 14n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) by adapta universal kinase assay


Bioorg Med Chem 23: 7650-60 (2015)


BindingDB Entry DOI: 10.7270/Q2CN76XT
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50352763
PNG
(CHEMBL1823222)
Show SMILES CCCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N1CCN(CC1)C1COC1
Show InChI InChI=1S/C29H32N4O2/c1-4-5-19-13-22-23(14-25(19)33-10-8-32(9-11-33)20-16-35-17-20)29(2,3)28-26(27(22)34)21-7-6-18(15-30)12-24(21)31-28/h6-7,12-14,20,31H,4-5,8-11,16-17H2,1-3H3
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n/an/a 15n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of ALK activity by TR-FRET assay


J Med Chem 54: 6286-94 (2011)


Article DOI: 10.1021/jm200652u
BindingDB Entry DOI: 10.7270/Q2P55NWZ
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50362780
PNG
(CHEMBL1940180)
Show SMILES CC1(C)c2[nH]c3cc(ccc3c2C(=O)c2ccc(cc12)N1CCC(CC1)N1CCOCC1)C#N
Show InChI InChI=1S/C28H30N4O2/c1-28(2)23-16-20(31-9-7-19(8-10-31)32-11-13-34-14-12-32)4-6-21(23)26(33)25-22-5-3-18(17-29)15-24(22)30-27(25)28/h3-6,15-16,19,30H,7-14H2,1-2H3
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n/an/a 16n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of ALK using Bio-Gastrintide as substrate by TR-FRET assay in presence of 30 uM of ATP


Bioorg Med Chem 20: 1271-80 (2012)


Article DOI: 10.1016/j.bmc.2011.12.021
BindingDB Entry DOI: 10.7270/Q23B60KW
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50344659
PNG
(6,6-dimethyl-8-morpholino-11-oxo-6,11-dihydro-5H-b...)
Show SMILES CC1(C)c2[nH]c3cc(ccc3c2C(=O)c2ccc(cc12)N1CCOCC1)C#N
Show InChI InChI=1S/C23H21N3O2/c1-23(2)18-12-15(26-7-9-28-10-8-26)4-6-16(18)21(27)20-17-5-3-14(13-24)11-19(17)25-22(20)23/h3-6,11-12,25H,7-10H2,1-2H3
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n/an/a 18.5n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of ALK assessed as biotin-EGPWLEEEEEAYGWMDF peptide phosphorylation by TR-FRET assay


Bioorg Med Chem Lett 21: 3788-93 (2011)

Checked by Author
Article DOI: 10.1016/j.bmcl.2011.04.020
BindingDB Entry DOI: 10.7270/Q2Q81DF2
More data for this
Ligand-Target Pair
p110α/p85α


(Homo sapiens (Human))
BDBM50175003
PNG
(CHEMBL3808812)
Show SMILES CCN1CCN(CC1)c1cc(F)c(NC(=O)N2CCc3c2nc(nc3-c2cnc(N)nc2)N2CCOCC2)c(F)c1
Show InChI InChI=1S/C27H32F2N10O2/c1-2-36-5-7-37(8-6-36)18-13-20(28)23(21(29)14-18)34-27(40)39-4-3-19-22(17-15-31-25(30)32-16-17)33-26(35-24(19)39)38-9-11-41-12-10-38/h13-16H,2-12H2,1H3,(H,34,40)(H2,30,31,32)
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n/an/a 22n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of human PI3K p110alpha/p85alpha expressed in baculovirus preincubated for 20 mins followed by addition of phosphorylate phosphatidylinosi...


Bioorg Med Chem 24: 2897-2906 (2016)


Article DOI: 10.1016/j.bmc.2016.04.060
BindingDB Entry DOI: 10.7270/Q21J9CQT
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50499397
PNG
(CHEMBL3734954)
Show SMILES CN1CCN(CC1)C(=O)c1ccc(cn1)N1CCc2c1nc(nc2-c1cnc(N)nc1)N1CCOCC1
Show InChI InChI=1S/C25H30N10O2/c1-32-6-8-33(9-7-32)23(36)20-3-2-18(16-27-20)35-5-4-19-21(17-14-28-24(26)29-15-17)30-25(31-22(19)35)34-10-12-37-13-11-34/h2-3,14-16H,4-13H2,1H3,(H2,26,28,29)
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n/an/a 25n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) by adapta universal kinase assay


Bioorg Med Chem 23: 7650-60 (2015)


BindingDB Entry DOI: 10.7270/Q2CN76XT
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50425230
PNG
(CHEMBL2314287)
Show SMILES Nc1ncc(cn1)-c1nc(nc2N(CCc12)c1ccncc1)N1CCOCC1
Show InChI InChI=1S/C19H20N8O/c20-18-22-11-13(12-23-18)16-15-3-6-27(14-1-4-21-5-2-14)17(15)25-19(24-16)26-7-9-28-10-8-26/h1-2,4-5,11-12H,3,6-10H2,(H2,20,22,23)
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n/an/a 26n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate


Bioorg Med Chem Lett 23: 673-8 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.112
BindingDB Entry DOI: 10.7270/Q2KS6SVT
More data for this
Ligand-Target Pair
p110α/p85α


(Homo sapiens (Human))
BDBM50175021
PNG
(CHEMBL3810395)
Show SMILES CCN1CCN(CC1)C(=O)c1ccc(NC(=O)N2CCc3c2nc(nc3-c2cnc(N)nc2)N2CCOCC2)c(C)c1
Show InChI InChI=1S/C16H9Cl2F3N4OS/c17-10-5-22-6-11(18)13(10)25-15-24-12(7-27-15)14(26)23-9-3-1-8(2-4-9)16(19,20)21/h1-7H,(H,23,26)(H,22,24,25)
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n/an/a 26n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of human PI3K p110alpha/p85alpha expressed in baculovirus preincubated for 20 mins followed by addition of phosphorylate phosphatidylinosi...


Bioorg Med Chem 24: 2897-2906 (2016)


Article DOI: 10.1016/j.bmc.2016.04.060
BindingDB Entry DOI: 10.7270/Q21J9CQT
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50344657
PNG
(1-(2-(3-cyano-6,6-dimethyl-11-oxo-6,11-dihydro-5H-...)
Show SMILES CC1(C)c2[nH]c3cc(ccc3c2C(=O)c2ccc(OCCNC(N)=O)cc12)C#N
Show InChI InChI=1S/C22H20N4O3/c1-22(2)16-10-13(29-8-7-25-21(24)28)4-6-14(16)19(27)18-15-5-3-12(11-23)9-17(15)26-20(18)22/h3-6,9-10,26H,7-8H2,1-2H3,(H3,24,25,28)
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n/an/a 26.2n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of ALK assessed as biotin-EGPWLEEEEEAYGWMDF peptide phosphorylation by TR-FRET assay


Bioorg Med Chem Lett 21: 3788-93 (2011)

Checked by Author
Article DOI: 10.1016/j.bmcl.2011.04.020
BindingDB Entry DOI: 10.7270/Q2Q81DF2
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50344663
PNG
(6,6-dimethyl-8-(4-(oxetan-3-yl)piperazin-1-yl)-11-...)
Show SMILES CC1(C)c2[nH]c3cc(ccc3c2C(=O)c2ccc(cc12)N1CCN(CC1)C1COC1)C#N
Show InChI InChI=1S/C26H26N4O2/c1-26(2)21-12-17(29-7-9-30(10-8-29)18-14-32-15-18)4-6-19(21)24(31)23-20-5-3-16(13-27)11-22(20)28-25(23)26/h3-6,11-12,18,28H,7-10,14-15H2,1-2H3
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n/an/a 27n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of ALK activity by TR-FRET assay


J Med Chem 54: 6286-94 (2011)


Article DOI: 10.1021/jm200652u
BindingDB Entry DOI: 10.7270/Q2P55NWZ
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50344663
PNG
(6,6-dimethyl-8-(4-(oxetan-3-yl)piperazin-1-yl)-11-...)
Show SMILES CC1(C)c2[nH]c3cc(ccc3c2C(=O)c2ccc(cc12)N1CCN(CC1)C1COC1)C#N
Show InChI InChI=1S/C26H26N4O2/c1-26(2)21-12-17(29-7-9-30(10-8-29)18-14-32-15-18)4-6-19(21)24(31)23-20-5-3-16(13-27)11-22(20)28-25(23)26/h3-6,11-12,18,28H,7-10,14-15H2,1-2H3
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n/an/a 27n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of ALK assessed as biotin-EGPWLEEEEEAYGWMDF peptide phosphorylation by TR-FRET assay


Bioorg Med Chem Lett 21: 3788-93 (2011)

Checked by Author
Article DOI: 10.1016/j.bmcl.2011.04.020
BindingDB Entry DOI: 10.7270/Q2Q81DF2
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50499396
PNG
(CHEMBL3736189)
Show SMILES CN1CCN(CC1)C(=O)c1cncc(c1)N1CCc2c1nc(nc2-c1cnc(N)nc1)N1CCOCC1
Show InChI InChI=1S/C25H30N10O2/c1-32-4-6-33(7-5-32)23(36)17-12-19(16-27-13-17)35-3-2-20-21(18-14-28-24(26)29-15-18)30-25(31-22(20)35)34-8-10-37-11-9-34/h12-16H,2-11H2,1H3,(H2,26,28,29)
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n/an/a 32n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) by adapta universal kinase assay


Bioorg Med Chem 23: 7650-60 (2015)


BindingDB Entry DOI: 10.7270/Q2CN76XT
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50338199
PNG
(5-(2-Morpholin-4-yl-7-pyridin-3-yl-6,7-dihydro-5H-...)
Show SMILES Nc1ncc(cn1)-c1nc(nc2N(CCc12)c1cccnc1)N1CCOCC1
Show InChI InChI=1S/C19H20N8O/c20-18-22-10-13(11-23-18)16-15-3-5-27(14-2-1-4-21-12-14)17(15)25-19(24-16)26-6-8-28-9-7-26/h1-2,4,10-12H,3,5-9H2,(H2,20,22,23)
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n/an/a 33n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) by adapta universal kinase assay


Bioorg Med Chem 23: 7650-60 (2015)


BindingDB Entry DOI: 10.7270/Q2CN76XT
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50338199
PNG
(5-(2-Morpholin-4-yl-7-pyridin-3-yl-6,7-dihydro-5H-...)
Show SMILES Nc1ncc(cn1)-c1nc(nc2N(CCc12)c1cccnc1)N1CCOCC1
Show InChI InChI=1S/C19H20N8O/c20-18-22-10-13(11-23-18)16-15-3-5-27(14-2-1-4-21-12-14)17(15)25-19(24-16)26-6-8-28-9-7-26/h1-2,4,10-12H,3,5-9H2,(H2,20,22,23)
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n/an/a 33n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate


Bioorg Med Chem Lett 23: 673-8 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.112
BindingDB Entry DOI: 10.7270/Q2KS6SVT
More data for this
Ligand-Target Pair
p110α/p85α


(Homo sapiens (Human))
BDBM50338199
PNG
(5-(2-Morpholin-4-yl-7-pyridin-3-yl-6,7-dihydro-5H-...)
Show SMILES Nc1ncc(cn1)-c1nc(nc2N(CCc12)c1cccnc1)N1CCOCC1
Show InChI InChI=1S/C19H20N8O/c20-18-22-10-13(11-23-18)16-15-3-5-27(14-2-1-4-21-12-14)17(15)25-19(24-16)26-6-8-28-9-7-26/h1-2,4,10-12H,3,5-9H2,(H2,20,22,23)
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n/an/a 33n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of human PI3K p110alpha/p85alpha expressed in baculovirus preincubated for 20 mins followed by addition of phosphorylate phosphatidylinosi...


Bioorg Med Chem 24: 2897-2906 (2016)


Article DOI: 10.1016/j.bmc.2016.04.060
BindingDB Entry DOI: 10.7270/Q21J9CQT
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50344658
PNG
(6,6-dimethyl-11-oxo-8-(piperidin-1-yl)-6,11-dihydr...)
Show SMILES CC1(C)c2[nH]c3cc(ccc3c2C(=O)c2ccc(cc12)N1CCCCC1)C#N
Show InChI InChI=1S/C24H23N3O/c1-24(2)19-13-16(27-10-4-3-5-11-27)7-9-17(19)22(28)21-18-8-6-15(14-25)12-20(18)26-23(21)24/h6-9,12-13,26H,3-5,10-11H2,1-2H3
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n/an/a 33.4n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of ALK assessed as biotin-EGPWLEEEEEAYGWMDF peptide phosphorylation by TR-FRET assay


Bioorg Med Chem Lett 21: 3788-93 (2011)

Checked by Author
Article DOI: 10.1016/j.bmcl.2011.04.020
BindingDB Entry DOI: 10.7270/Q2Q81DF2
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50499390
PNG
(CHEMBL3736165)
Show SMILES Nc1ncc(cn1)-c1nc(nc2N(CCc12)c1ccccc1)N1CCOCC1
Show InChI InChI=1S/C20H21N7O/c21-19-22-12-14(13-23-19)17-16-6-7-27(15-4-2-1-3-5-15)18(16)25-20(24-17)26-8-10-28-11-9-26/h1-5,12-13H,6-11H2,(H2,21,22,23)
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n/an/a 35n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) by adapta universal kinase assay


Bioorg Med Chem 23: 7650-60 (2015)


BindingDB Entry DOI: 10.7270/Q2CN76XT
More data for this
Ligand-Target Pair
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