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Compile Data Set for Download or QSAR

Found 2501 hits with Last Name = 'ando' and Initial = 'a'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50135920
PNG
(2-Amino-7-(3-hydroxy-4-hydroxymethyl-pyrrolidin-1-...)
Show SMILES Nc1nc2c(CN3CC(O)[C@@H](CO)C3)c[nH]c2c(=O)[nH]1
Show InChI InChI=1S/C12H17N5O3/c13-12-15-9-6(1-14-10(9)11(20)16-12)2-17-3-7(5-18)8(19)4-17/h1,7-8,14,18-19H,2-5H2,(H3,13,15,16,20)/t7-,8?/m1/s1
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0.00680n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Dissociation constant against Human Purine Nucleoside Phosphorylase was reported


J Med Chem 46: 5271-6 (2003)


Article DOI: 10.1021/jm030305z
BindingDB Entry DOI: 10.7270/Q23N2449
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM22109
PNG
(7-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-...)
Show SMILES OC[C@H]1CN(Cc2c[nH]c3c2nc[nH]c3=O)C[C@@H]1O |r|
Show InChI InChI=1S/C12H16N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-9,13,17-18H,2-5H2,(H,14,15,19)/t8-,9+/m1/s1
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0.0160n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Dissociation constant against Human Purine Nucleoside Phosphorylase was reported


J Med Chem 46: 5271-6 (2003)


Article DOI: 10.1021/jm030305z
BindingDB Entry DOI: 10.7270/Q23N2449
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50293086
PNG
((1S)-1,4-dideoxy-1,4-imino-1-(9-deazaguanin-9-yl)-...)
Show SMILES Nc1nc2c(c[nH]c2c(=O)[nH]1)[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C11H15N5O4/c12-11-15-5-3(1-13-7(5)10(20)16-11)6-9(19)8(18)4(2-17)14-6/h1,4,6,8-9,13-14,17-19H,2H2,(H3,12,15,16,20)/t4-,6+,8-,9+/m1/s1
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0.0420n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Dissociation constant against Human Purine Nucleoside Phosphorylase was reported


J Med Chem 46: 5271-6 (2003)


Article DOI: 10.1021/jm030305z
BindingDB Entry DOI: 10.7270/Q23N2449
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50293086
PNG
((1S)-1,4-dideoxy-1,4-imino-1-(9-deazaguanin-9-yl)-...)
Show SMILES Nc1nc2c(c[nH]c2c(=O)[nH]1)[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C11H15N5O4/c12-11-15-5-3(1-13-7(5)10(20)16-11)6-9(19)8(18)4(2-17)14-6/h1,4,6,8-9,13-14,17-19H,2H2,(H3,12,15,16,20)/t4-,6+,8-,9+/m1/s1
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0.0420n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Equilibrium dissociation constant determined against human purine nucleoside phosphorylase (PNP) after slow-onset inhibition


J Med Chem 46: 3412-23 (2003)


Article DOI: 10.1021/jm030145r
BindingDB Entry DOI: 10.7270/Q2X92C29
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM412656
PNG
(US10399974, Example 54)
Show SMILES CCOc1cc(ccc1Nc1ncc2cc(C)nc(N[C@@H](C)C(C)(C)C)c2n1)-c1nncn1C |r|
Show InChI InChI=1S/C25H32N8O/c1-8-34-20-12-17(23-32-27-14-33(23)7)9-10-19(20)30-24-26-13-18-11-15(2)28-22(21(18)31-24)29-16(3)25(4,5)6/h9-14,16H,8H2,1-7H3,(H,28,29)(H,26,30,31)/t16-/m0/s1
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0.0470n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculovirus expression system using 5FAM-H236 peptide as substrate after 60...


J Med Chem 61: 8226-8240 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00690
BindingDB Entry DOI: 10.7270/Q2J105S9
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50195587
PNG
(1,4-DIDEOXY-4-AZA-1-(S)-(9-DEAZAHYPOXANTHIN-9-YL)-...)
Show SMILES OC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c1c[nH]c2c1nc[nH]c2=O |r|
Show InChI InChI=1S/C11H14N4O4/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19/h1,3,5,7,9-10,12,15-18H,2H2,(H,13,14,19)/t5-,7+,9-,10+/m1/s1
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0.0560n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Dissociation constant against Human Purine Nucleoside Phosphorylase was reported


J Med Chem 46: 5271-6 (2003)


Article DOI: 10.1021/jm030305z
BindingDB Entry DOI: 10.7270/Q23N2449
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50195587
PNG
(1,4-DIDEOXY-4-AZA-1-(S)-(9-DEAZAHYPOXANTHIN-9-YL)-...)
Show SMILES OC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c1c[nH]c2c1nc[nH]c2=O |r|
Show InChI InChI=1S/C11H14N4O4/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19/h1,3,5,7,9-10,12,15-18H,2H2,(H,13,14,19)/t5-,7+,9-,10+/m1/s1
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0.0560n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Equilibrium dissociation constant determined against human purine nucleoside phosphorylase (PNP) after slow-onset inhibition


J Med Chem 46: 3412-23 (2003)


Article DOI: 10.1021/jm030145r
BindingDB Entry DOI: 10.7270/Q2X92C29
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241208
PNG
(US11046688, Example 50 | US9409907, 50)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1)-c1cnc(C)n1C
Show InChI InChI=1S/C24H29N7O/c1-15-26-13-19(31(15)5)16-7-8-18(20(11-16)32-6)29-23-27-12-17-9-10-25-22(21(17)30-23)28-14-24(2,3)4/h7-13H,14H2,1-6H3,(H,25,28)(H,27,29,30)
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0.0840n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculovirus expression system using 5FAM-H236 peptide as substrate after 60...


J Med Chem 61: 8226-8240 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00690
BindingDB Entry DOI: 10.7270/Q2J105S9
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50464039
PNG
(CHEMBL4245639)
Show SMILES CCOc1cc(ccc1Nc1ncc2cc(C)nc(N3CC(C)(C)C3)c2n1)-c1nncn1C
Show InChI InChI=1S/C24H28N8O/c1-6-33-19-10-16(21-30-26-14-31(21)5)7-8-18(19)28-23-25-11-17-9-15(2)27-22(20(17)29-23)32-12-24(3,4)13-32/h7-11,14H,6,12-13H2,1-5H3,(H,25,28,29)
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0.0880n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculovirus expression system using 5FAM-H236 peptide as substrate after 60...


J Med Chem 61: 8226-8240 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00690
BindingDB Entry DOI: 10.7270/Q2J105S9
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241333
PNG
(US10479788, Example 177 | US11046688, Example 177 ...)
Show SMILES COc1cc(ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1)-c1cnc(C)n1C
Show InChI InChI=1S/C25H31N7O/c1-15-10-18-12-27-24(31-22(18)23(29-15)28-14-25(3,4)5)30-19-9-8-17(11-21(19)33-7)20-13-26-16(2)32(20)6/h8-13H,14H2,1-7H3,(H,28,29)(H,27,30,31)
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0.0940n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculovirus expression system using 5FAM-H236 peptide as substrate after 60...


J Med Chem 61: 8226-8240 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00690
BindingDB Entry DOI: 10.7270/Q2J105S9
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM412611
PNG
(N-(2-ethoxy-4-(4-methyl-4H-1,2,4-triazol-3-yl)phen...)
Show SMILES CCOc1cc(ccc1Nc1ncc2cc(C)nc(N3CC4(C3)CCOCC4)c2n1)-c1nncn1C
Show InChI InChI=1S/C26H30N8O2/c1-4-36-21-12-18(23-32-28-16-33(23)3)5-6-20(21)30-25-27-13-19-11-17(2)29-24(22(19)31-25)34-14-26(15-34)7-9-35-10-8-26/h5-6,11-13,16H,4,7-10,14-15H2,1-3H3,(H,27,30,31)
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0.110n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculovirus expression system using 5FAM-H236 peptide as substrate after 60...


J Med Chem 61: 8226-8240 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00690
BindingDB Entry DOI: 10.7270/Q2J105S9
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241338
PNG
(US10479788, Example 182 | US11046688, Example 182 ...)
Show SMILES CCOc1cc(ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1)-c1nncn1C
Show InChI InChI=1S/C24H30N8O/c1-7-33-19-11-16(22-31-27-14-32(22)6)8-9-18(19)29-23-25-12-17-10-15(2)28-21(20(17)30-23)26-13-24(3,4)5/h8-12,14H,7,13H2,1-6H3,(H,26,28)(H,25,29,30)
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0.110n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculovirus expression system using 5FAM-H236 peptide as substrate after 60...


J Med Chem 61: 8226-8240 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00690
BindingDB Entry DOI: 10.7270/Q2J105S9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM412614
PNG
(N2-(4-(4,5-dimethyl-4H-1,2,4-triazol-3-yl)-2-ethox...)
Show SMILES CCOc1cc(ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1)-c1nnc(C)n1C
Show InChI InChI=1S/C25H32N8O/c1-8-34-20-12-17(23-32-31-16(3)33(23)7)9-10-19(20)29-24-26-13-18-11-15(2)28-22(21(18)30-24)27-14-25(4,5)6/h9-13H,8,14H2,1-7H3,(H,27,28)(H,26,29,30)
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0.120n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculovirus expression system using 5FAM-H236 peptide as substrate after 60...


J Med Chem 61: 8226-8240 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00690
BindingDB Entry DOI: 10.7270/Q2J105S9
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50464037
PNG
(CHEMBL4240502)
Show SMILES CCOc1cc(ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1)-c1nnc(CCN(C)C)n1C
Show InChI InChI=1S/C28H39N9O/c1-9-38-22-15-19(26-35-34-23(37(26)8)12-13-36(6)7)10-11-21(22)32-27-29-16-20-14-18(2)31-25(24(20)33-27)30-17-28(3,4)5/h10-11,14-16H,9,12-13,17H2,1-8H3,(H,30,31)(H,29,32,33)
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0.120n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculovirus expression system using 5FAM-H236 peptide as substrate after 60...


J Med Chem 61: 8226-8240 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00690
BindingDB Entry DOI: 10.7270/Q2J105S9
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241335
PNG
(US9409907, 179)
Show SMILES COc1cc(ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1)-c1nncn1C
Show InChI InChI=1S/C23H28N8O/c1-14-9-16-11-24-22(29-19(16)20(27-14)25-12-23(2,3)4)28-17-8-7-15(10-18(17)32-6)21-30-26-13-31(21)5/h7-11,13H,12H2,1-6H3,(H,25,27)(H,24,28,29)
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0.130n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculovirus expression system using 5FAM-H236 peptide as substrate after 60...


J Med Chem 61: 8226-8240 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00690
BindingDB Entry DOI: 10.7270/Q2J105S9
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50135920
PNG
(2-Amino-7-(3-hydroxy-4-hydroxymethyl-pyrrolidin-1-...)
Show SMILES Nc1nc2c(CN3CC(O)[C@@H](CO)C3)c[nH]c2c(=O)[nH]1
Show InChI InChI=1S/C12H17N5O3/c13-12-15-9-6(1-14-10(9)11(20)16-12)2-17-3-7(5-18)8(19)4-17/h1,7-8,14,18-19H,2-5H2,(H3,13,15,16,20)/t7-,8?/m1/s1
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0.163n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Binding affinity towards Human Purine Nucleoside Phosphorylase was reported


J Med Chem 46: 5271-6 (2003)


Article DOI: 10.1021/jm030305z
BindingDB Entry DOI: 10.7270/Q23N2449
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50422435
PNG
(CHEMBL2311112)
Show SMILES OC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c1[nH]nc2c1nc[nH]c2=O
Show InChI InChI=1S/C10H13N5O4/c16-1-3-8(17)9(18)6(13-3)5-4-7(15-14-5)10(19)12-2-11-4/h2-3,6,8-9,13,16-18H,1H2,(H,14,15)(H,11,12,19)/t3-,6+,8-,9+/m1/s1
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0.180n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Equilibrium dissociation constant determined against human purine nucleoside phosphorylase (PNP) after slow-onset inhibition


J Med Chem 46: 3412-23 (2003)


Article DOI: 10.1021/jm030145r
BindingDB Entry DOI: 10.7270/Q2X92C29
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50422435
PNG
(CHEMBL2311112)
Show SMILES OC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c1[nH]nc2c1nc[nH]c2=O
Show InChI InChI=1S/C10H13N5O4/c16-1-3-8(17)9(18)6(13-3)5-4-7(15-14-5)10(19)12-2-11-4/h2-3,6,8-9,13,16-18H,1H2,(H,14,15)(H,11,12,19)/t3-,6+,8-,9+/m1/s1
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PubMed
0.180n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Dissociation constant against Human Purine Nucleoside Phosphorylase was reported


J Med Chem 46: 5271-6 (2003)


Article DOI: 10.1021/jm030305z
BindingDB Entry DOI: 10.7270/Q23N2449
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50464040
PNG
(CHEMBL4251352)
Show SMILES COc1cc(ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1)-c1nnc2CCCn12
Show InChI InChI=1S/C25H30N8O/c1-15-11-17-13-26-24(30-21(17)22(28-15)27-14-25(2,3)4)29-18-9-8-16(12-19(18)34-5)23-32-31-20-7-6-10-33(20)23/h8-9,11-13H,6-7,10,14H2,1-5H3,(H,27,28)(H,26,29,30)
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0.190n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculovirus expression system using 5FAM-H236 peptide as substrate after 60...


J Med Chem 61: 8226-8240 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00690
BindingDB Entry DOI: 10.7270/Q2J105S9
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM412610
PNG
(1-(2-((2-ethoxy-4-(4-methyl-4H-1,2,4-triazol-3-yl)...)
Show SMILES CCOc1cc(ccc1Nc1ncc2cc(C)nc(N3CC(C)(C3)C#N)c2n1)-c1nncn1C
Show InChI InChI=1S/C24H25N9O/c1-5-34-19-9-16(21-31-27-14-32(21)4)6-7-18(19)29-23-26-10-17-8-15(2)28-22(20(17)30-23)33-12-24(3,11-25)13-33/h6-10,14H,5,12-13H2,1-4H3,(H,26,29,30)
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0.200n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculovirus expression system using 5FAM-H236 peptide as substrate after 60...


J Med Chem 61: 8226-8240 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00690
BindingDB Entry DOI: 10.7270/Q2J105S9
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241235
PNG
(US10479788, Example 77 | US11046688, Example 77 | ...)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(N[C@@H](C)C(C)(C)C)c2n1)-c1cnn(C)c1 |r|
Show InChI InChI=1S/C24H29N7O/c1-15(24(2,3)4)28-22-21-17(9-10-25-22)12-26-23(30-21)29-19-8-7-16(11-20(19)32-6)18-13-27-31(5)14-18/h7-15H,1-6H3,(H,25,28)(H,26,29,30)/t15-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


J Med Chem 59: 3671-88 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01811
BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50370253
PNG
(CHEMBL114781)
Show SMILES Nc1nc2c(c[nH]c2c(=O)[nH]1)[C@H]1C[C@@H](O)[C@@H](CO)N1
Show InChI InChI=1S/C11H15N5O3/c12-11-15-8-4(2-13-9(8)10(19)16-11)5-1-7(18)6(3-17)14-5/h2,5-7,13-14,17-18H,1,3H2,(H3,12,15,16,19)/t5-,6-,7-/m1/s1
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0.220n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human purine nucleoside phosphorylase; Initial rate.


J Med Chem 46: 3412-23 (2003)


Article DOI: 10.1021/jm030145r
BindingDB Entry DOI: 10.7270/Q2X92C29
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50370255
PNG
(CHEMBL115146)
Show SMILES OC[C@H]1N[C@H](C[C@H]1O)c1c[nH]c2c1nc[nH]c2=O
Show InChI InChI=1S/C11H14N4O3/c16-3-7-8(17)1-6(15-7)5-2-12-10-9(5)13-4-14-11(10)18/h2,4,6-8,12,15-17H,1,3H2,(H,13,14,18)/t6-,7-,8-/m1/s1
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0.25n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human purine nucleoside phosphorylase; Initial rate.


J Med Chem 46: 3412-23 (2003)


Article DOI: 10.1021/jm030145r
BindingDB Entry DOI: 10.7270/Q2X92C29
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50464038
PNG
(CHEMBL4250961)
Show SMILES CCOc1cc(ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1)-c1nnc2CCCn12
Show InChI InChI=1S/C26H32N8O/c1-6-35-20-13-17(24-33-32-21-8-7-11-34(21)24)9-10-19(20)30-25-27-14-18-12-16(2)29-23(22(18)31-25)28-15-26(3,4)5/h9-10,12-14H,6-8,11,15H2,1-5H3,(H,28,29)(H,27,30,31)
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0.380n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculovirus expression system using 5FAM-H236 peptide as substrate after 60...


J Med Chem 61: 8226-8240 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00690
BindingDB Entry DOI: 10.7270/Q2J105S9
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50370251
PNG
(CHEMBL542455)
Show SMILES OC[C@H]1N[C@H](C(O)[C@H]1O)c1c(F)[nH]c2c1nc[nH]c2=O |r|
Show InChI InChI=1S/C11H13FN4O4/c12-10-4(5-7(16-10)11(20)14-2-13-5)6-9(19)8(18)3(1-17)15-6/h2-3,6,8-9,15-19H,1H2,(H,13,14,20)/t3-,6+,8+,9?/m1/s1
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0.390n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Equilibrium dissociation constant determined against human purine nucleoside phosphorylase (PNP) after slow-onset inhibition


J Med Chem 46: 3412-23 (2003)


Article DOI: 10.1021/jm030145r
BindingDB Entry DOI: 10.7270/Q2X92C29
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241226
PNG
(US10479788, Example 68 | US11046688, Example 68 | ...)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C23H27N7O/c1-23(2,3)14-26-21-20-16(8-9-24-21)11-25-22(29-20)28-18-7-6-15(10-19(18)31-5)17-12-27-30(4)13-17/h6-13H,14H2,1-5H3,(H,24,26)(H,25,28,29)
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0.440n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculovirus expression system using 5FAM-H236 peptide as substrate after 60...


J Med Chem 61: 8226-8240 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00690
BindingDB Entry DOI: 10.7270/Q2J105S9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241226
PNG
(US10479788, Example 68 | US11046688, Example 68 | ...)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C23H27N7O/c1-23(2,3)14-26-21-20-16(8-9-24-21)11-25-22(29-20)28-18-7-6-15(10-19(18)31-5)17-12-27-30(4)13-17/h6-13H,14H2,1-5H3,(H,24,26)(H,25,28,29)
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0.5n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


J Med Chem 59: 3671-88 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01811
BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50293086
PNG
((1S)-1,4-dideoxy-1,4-imino-1-(9-deazaguanin-9-yl)-...)
Show SMILES Nc1nc2c(c[nH]c2c(=O)[nH]1)[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C11H15N5O4/c12-11-15-5-3(1-13-7(5)10(20)16-11)6-9(19)8(18)4(2-17)14-6/h1,4,6,8-9,13-14,17-19H,2H2,(H3,12,15,16,20)/t4-,6+,8-,9+/m1/s1
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0.540n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Binding affinity towards Human Purine Nucleoside Phosphorylase was reported


J Med Chem 46: 5271-6 (2003)


Article DOI: 10.1021/jm030305z
BindingDB Entry DOI: 10.7270/Q23N2449
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50293086
PNG
((1S)-1,4-dideoxy-1,4-imino-1-(9-deazaguanin-9-yl)-...)
Show SMILES Nc1nc2c(c[nH]c2c(=O)[nH]1)[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C11H15N5O4/c12-11-15-5-3(1-13-7(5)10(20)16-11)6-9(19)8(18)4(2-17)14-6/h1,4,6,8-9,13-14,17-19H,2H2,(H3,12,15,16,20)/t4-,6+,8-,9+/m1/s1
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0.540n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human purine nucleoside phosphorylase; Initial rate.


J Med Chem 46: 3412-23 (2003)


Article DOI: 10.1021/jm030145r
BindingDB Entry DOI: 10.7270/Q2X92C29
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241207
PNG
(US11046688, Example 49 | US9409907, 49)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1)-c1cnn(C)c1C
Show InChI InChI=1S/C24H29N7O/c1-15-18(13-28-31(15)5)16-7-8-19(20(11-16)32-6)29-23-26-12-17-9-10-25-22(21(17)30-23)27-14-24(2,3)4/h7-13H,14H2,1-6H3,(H,25,27)(H,26,29,30)
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0.780n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculovirus expression system using 5FAM-H236 peptide as substrate after 60...


J Med Chem 61: 8226-8240 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00690
BindingDB Entry DOI: 10.7270/Q2J105S9
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM412658
PNG
(US10399974, Example 56)
Show SMILES CCOc1cc(ccc1Nc1ncc2cc(C)nc(N3CCCC3)c2n1)-c1nncn1C
Show InChI InChI=1S/C23H26N8O/c1-4-32-19-12-16(21-29-25-14-30(21)3)7-8-18(19)27-23-24-13-17-11-15(2)26-22(20(17)28-23)31-9-5-6-10-31/h7-8,11-14H,4-6,9-10H2,1-3H3,(H,24,27,28)
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0.820n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculovirus expression system using 5FAM-H236 peptide as substrate after 60...


J Med Chem 61: 8226-8240 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00690
BindingDB Entry DOI: 10.7270/Q2J105S9
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM22109
PNG
(7-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-...)
Show SMILES OC[C@H]1CN(Cc2c[nH]c3c2nc[nH]c3=O)C[C@@H]1O |r|
Show InChI InChI=1S/C12H16N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-9,13,17-18H,2-5H2,(H,14,15,19)/t8-,9+/m1/s1
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1.10n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Binding affinity towards Human Purine Nucleoside Phosphorylase was reported


J Med Chem 46: 5271-6 (2003)


Article DOI: 10.1021/jm030305z
BindingDB Entry DOI: 10.7270/Q23N2449
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241213
PNG
(US10479788, Example 55 | US11046688, Example 55 | ...)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NC3CCCCC3)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C24H27N7O/c1-31-15-18(14-27-31)16-8-9-20(21(12-16)32-2)29-24-26-13-17-10-11-25-23(22(17)30-24)28-19-6-4-3-5-7-19/h8-15,19H,3-7H2,1-2H3,(H,25,28)(H,26,29,30)
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1.30n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


J Med Chem 59: 3671-88 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01811
BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50370256
PNG
(CHEMBL541578)
Show SMILES OC[C@H]1N[C@@H](c2c[nH]c3c2nc[nH]c3=O)C(F)(F)[C@H]1O |r|
Show InChI InChI=1S/C11H12F2N4O3/c12-11(13)8(17-5(2-18)9(11)19)4-1-14-7-6(4)15-3-16-10(7)20/h1,3,5,8-9,14,17-19H,2H2,(H,15,16,20)/t5-,8+,9+/m1/s1
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1.40n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human purine nucleoside phosphorylase; Initial rate.


J Med Chem 46: 3412-23 (2003)


Article DOI: 10.1021/jm030145r
BindingDB Entry DOI: 10.7270/Q2X92C29
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50422435
PNG
(CHEMBL2311112)
Show SMILES OC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c1[nH]nc2c1nc[nH]c2=O
Show InChI InChI=1S/C10H13N5O4/c16-1-3-8(17)9(18)6(13-3)5-4-7(15-14-5)10(19)12-2-11-4/h2-3,6,8-9,13,16-18H,1H2,(H,14,15)(H,11,12,19)/t3-,6+,8-,9+/m1/s1
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1.40n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human purine nucleoside phosphorylase; Initial rate.


J Med Chem 46: 3412-23 (2003)


Article DOI: 10.1021/jm030145r
BindingDB Entry DOI: 10.7270/Q2X92C29
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50422435
PNG
(CHEMBL2311112)
Show SMILES OC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c1[nH]nc2c1nc[nH]c2=O
Show InChI InChI=1S/C10H13N5O4/c16-1-3-8(17)9(18)6(13-3)5-4-7(15-14-5)10(19)12-2-11-4/h2-3,6,8-9,13,16-18H,1H2,(H,14,15)(H,11,12,19)/t3-,6+,8-,9+/m1/s1
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1.40n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Binding affinity towards Human Purine Nucleoside Phosphorylase was reported


J Med Chem 46: 5271-6 (2003)


Article DOI: 10.1021/jm030305z
BindingDB Entry DOI: 10.7270/Q23N2449
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50135919
PNG
(3-(3-Hydroxy-4-hydroxymethyl-pyrrolidin-1-ylmethyl...)
Show SMILES OC[C@H]1CN(Cc2[nH]nc3c2nc[nH]c3=O)CC1O
Show InChI InChI=1S/C11H15N5O3/c17-4-6-1-16(3-8(6)18)2-7-9-10(15-14-7)11(19)13-5-12-9/h5-6,8,17-18H,1-4H2,(H,14,15)(H,12,13,19)/t6-,8?/m1/s1
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2n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Binding affinity towards Human Purine Nucleoside Phosphorylase was reported


J Med Chem 46: 5271-6 (2003)


Article DOI: 10.1021/jm030305z
BindingDB Entry DOI: 10.7270/Q23N2449
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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2.70n/an/an/an/an/an/an/an/a



Istituto di Biostrutture e Bioimmagini-CNR

Curated by ChEMBL


Assay Description
Inhibition of S-glutathionylated form of human recombinant carbonic anhydrase 7 using carbon-dioxide as substrate preincubated for 10 mins prior to s...


Bioorg Med Chem Lett 22: 1560-4 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.134
BindingDB Entry DOI: 10.7270/Q2NK3FHM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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2.80n/an/an/an/an/an/an/an/a



Istituto di Biostrutture e Bioimmagini-CNR

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 7 using carbon-dioxide as substrate preincubated for 10 mins prior to substrate addition by stoppe...


Bioorg Med Chem Lett 22: 1560-4 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.134
BindingDB Entry DOI: 10.7270/Q2NK3FHM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241216
PNG
(US10479788, Example 58 | US11046688, Example 58 | ...)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC3CC3)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C22H23N7O/c1-29-13-17(12-26-29)15-5-6-18(19(9-15)30-2)27-22-25-11-16-7-8-23-21(20(16)28-22)24-10-14-3-4-14/h5-9,11-14H,3-4,10H2,1-2H3,(H,23,24)(H,25,27,28)
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2.80n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


J Med Chem 59: 3671-88 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01811
BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50370254
PNG
(CHEMBL543401)
Show SMILES OC[C@@H]1[C@H](O)C(O)CN1Cc1c[nH]c2c1nc[nH]c2=O |r|
Show InChI InChI=1S/C12H16N4O4/c17-4-7-11(19)8(18)3-16(7)2-6-1-13-10-9(6)14-5-15-12(10)20/h1,5,7-8,11,13,17-19H,2-4H2,(H,14,15,20)/t7-,8?,11+/m1/s1
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2.84n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human purine nucleoside phosphorylase; Initial rate.


J Med Chem 46: 3412-23 (2003)


Article DOI: 10.1021/jm030145r
BindingDB Entry DOI: 10.7270/Q2X92C29
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50195587
PNG
(1,4-DIDEOXY-4-AZA-1-(S)-(9-DEAZAHYPOXANTHIN-9-YL)-...)
Show SMILES OC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c1c[nH]c2c1nc[nH]c2=O |r|
Show InChI InChI=1S/C11H14N4O4/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19/h1,3,5,7,9-10,12,15-18H,2H2,(H,13,14,19)/t5-,7+,9-,10+/m1/s1
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3.30n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human purine nucleoside phosphorylase; Initial rate.


J Med Chem 46: 3412-23 (2003)


Article DOI: 10.1021/jm030145r
BindingDB Entry DOI: 10.7270/Q2X92C29
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50195587
PNG
(1,4-DIDEOXY-4-AZA-1-(S)-(9-DEAZAHYPOXANTHIN-9-YL)-...)
Show SMILES OC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c1c[nH]c2c1nc[nH]c2=O |r|
Show InChI InChI=1S/C11H14N4O4/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19/h1,3,5,7,9-10,12,15-18H,2H2,(H,13,14,19)/t5-,7+,9-,10+/m1/s1
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3.30n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Binding affinity towards Human Purine Nucleoside Phosphorylase was reported


J Med Chem 46: 5271-6 (2003)


Article DOI: 10.1021/jm030305z
BindingDB Entry DOI: 10.7270/Q23N2449
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241195
PNG
(US10479788, Example 37 | US11046688, Example 37 | ...)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(N3CCCC3)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C22H23N7O/c1-28-14-17(13-25-28)15-5-6-18(19(11-15)30-2)26-22-24-12-16-7-8-23-21(20(16)27-22)29-9-3-4-10-29/h5-8,11-14H,3-4,9-10H2,1-2H3,(H,24,26,27)
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3.30n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


J Med Chem 59: 3671-88 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01811
BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50294725
PNG
(7-((2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)py...)
Show SMILES OC[C@H]1N[C@H]([C@@H](O)[C@@H]1O)c1c[nH]c2c1nc[nH]c2=O |r|
Show InChI InChI=1S/C11H14N4O4/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19/h1,3,5,7,9-10,12,15-18H,2H2,(H,13,14,19)/t5-,7+,9-,10-/m1/s1
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3.5n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human purine nucleoside phosphorylase; Initial rate.


J Med Chem 46: 3412-23 (2003)


Article DOI: 10.1021/jm030145r
BindingDB Entry DOI: 10.7270/Q2X92C29
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241223
PNG
(US10479788, Example 65 | US11046688, Example 65 | ...)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC(C)C)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C22H25N7O/c1-14(2)10-24-21-20-16(7-8-23-21)11-25-22(28-20)27-18-6-5-15(9-19(18)30-4)17-12-26-29(3)13-17/h5-9,11-14H,10H2,1-4H3,(H,23,24)(H,25,27,28)
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3.70n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


J Med Chem 59: 3671-88 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01811
BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM412644
PNG
(US10399974, Example 42)
Show SMILES CCOc1cc(ccc1Nc1ncc2cc(C)nc(N3CCC3(C)C)c2n1)-c1nncn1C
Show InChI InChI=1S/C24H28N8O/c1-6-33-19-12-16(21-30-26-14-31(21)5)7-8-18(19)28-23-25-13-17-11-15(2)27-22(20(17)29-23)32-10-9-24(32,3)4/h7-8,11-14H,6,9-10H2,1-5H3,(H,25,28,29)
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4n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculovirus expression system using 5FAM-H236 peptide as substrate after 60...


J Med Chem 61: 8226-8240 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00690
BindingDB Entry DOI: 10.7270/Q2J105S9
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241234
PNG
(US10479788, Example 76 | US11046688, Example 76 | ...)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(N[C@H](C)C(C)(C)C)c2n1)-c1cnn(C)c1 |r|
Show InChI InChI=1S/C24H29N7O/c1-15(24(2,3)4)28-22-21-17(9-10-25-22)12-26-23(30-21)29-19-8-7-16(11-20(19)32-6)18-13-27-31(5)14-18/h7-15H,1-6H3,(H,25,28)(H,26,29,30)/t15-/m1/s1
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4.20n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


J Med Chem 59: 3671-88 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01811
BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50370243
PNG
(CHEMBL543164)
Show SMILES Cn1cc([C@@H]2N[C@H](CO)[C@H](O)C2O)c2nc[nH]c(=O)c12 |r|
Show InChI InChI=1S/C12H16N4O4/c1-16-2-5(7-9(16)12(20)14-4-13-7)8-11(19)10(18)6(3-17)15-8/h2,4,6,8,10-11,15,17-19H,3H2,1H3,(H,13,14,20)/t6-,8+,10+,11?/m1/s1
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4.70n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human purine nucleoside phosphorylase; Initial rate.


J Med Chem 46: 3412-23 (2003)


Article DOI: 10.1021/jm030145r
BindingDB Entry DOI: 10.7270/Q2X92C29
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50370245
PNG
(CHEMBL544117)
Show SMILES COc1ncnc2c(c[nH]c12)[C@@H]1N[C@H](CO)[C@H](O)C1O |r|
Show InChI InChI=1S/C12H16N4O4/c1-20-12-9-7(14-4-15-12)5(2-13-9)8-11(19)10(18)6(3-17)16-8/h2,4,6,8,10-11,13,16-19H,3H2,1H3/t6-,8+,10+,11?/m1/s1
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4.70n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human purine nucleoside phosphorylase; Initial rate.


J Med Chem 46: 3412-23 (2003)


Article DOI: 10.1021/jm030145r
BindingDB Entry DOI: 10.7270/Q2X92C29
More data for this
Ligand-Target Pair
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