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Compile Data Set for Download or QSAR

Found 108 hits Enz. Inhib. hit(s) with Target = 'Methylthioadenosine Phosphorylase (MTAP)'   
Target
(Institution)
LigandTarget
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
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50140797
PNG
((2S,3S,4R,5S)-2-(4-Amino-5H-pyrrolo[3,2-d]pyrimidi...)
Show SMILES CSC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c1c[nH]c2c(N)ncnc12
Show InChI InChI=1S/C12H17N5O2S/c1-20-3-6-10(18)11(19)8(17-6)5-2-14-9-7(5)15-4-16-12(9)13/h2,4,6,8,10-11,14,17-19H,3H2,1H3,(H2,13,15,16)/t6-,8+,10-,11+/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



BioCryst Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration against Methylthioadenosine phosphorylase


Citation and Details
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50170092
PNG
(1-(4-Amino-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-...)
Show SMILES NC1NC=Nc2c(CN3CC(O)C(CSc4ccc(Cl)cc4)C3)c[nH]c12
Show InChI InChI=1S/C18H22ClN5OS/c19-13-1-3-14(4-2-13)26-9-12-7-24(8-15(12)25)6-11-5-21-17-16(11)22-10-23-18(17)20/h1-5,10,12,15,18,21,25H,6-9,20H2,(H,22,23)
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0.0100n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP as equilibrium dissociation constant


Citation and Details
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50170082
PNG
(1-(4-Amino-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-...)
Show SMILES CCSCC1CN(Cc2c[nH]c3C(N)NC=Nc23)CC1O
Show InChI InChI=1S/C14H23N5OS/c1-2-21-7-10-5-19(6-11(10)20)4-9-3-16-13-12(9)17-8-18-14(13)15/h3,8,10-11,14,16,20H,2,4-7,15H2,1H3,(H,17,18)
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0.0340n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP as equilibrium dissociation constant


Citation and Details
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM22113
PNG
((3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-y...)
Show SMILES CSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
Show InChI InChI=1S/C13H19N5OS/c1-20-6-9-4-18(5-10(9)19)3-8-2-15-12-11(8)16-7-17-13(12)14/h2,7,9-10,15,19H,3-6H2,1H3,(H2,14,16,17)/t9-,10+/m1/s1
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0.0780n/an/an/an/an/an/an/an/a



Victoria University of Wellington

Curated by ChEMBL


Assay Description
Inhibition of human MTAP using methylthioadenosine as substrate assessed as inhibition constant for slow onset inhibition of enzyme-inhibitor complex...


Citation and Details
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM22113
PNG
((3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-y...)
Show SMILES CSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
Show InChI InChI=1S/C13H19N5OS/c1-20-6-9-4-18(5-10(9)19)3-8-2-15-12-11(8)16-7-17-13(12)14/h2,7,9-10,15,19H,3-6H2,1H3,(H2,14,16,17)/t9-,10+/m1/s1
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0.0900n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis


Citation and Details
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50170089
PNG
(1-(4-Amino-5H-pyrrolo[3,2-d]pyrimidin-7-ylmethyl)-...)
Show SMILES CSCC1CN(Cc2c[nH]c3c(N)ncnc23)CC1O
Show InChI InChI=1S/C13H19N5OS/c1-20-6-9-4-18(5-10(9)19)3-8-2-15-12-11(8)16-7-17-13(12)14/h2,7,9-10,15,19H,3-6H2,1H3,(H2,14,16,17)
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0.0900n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP as equilibrium dissociation constant


Citation and Details
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50170086
PNG
(1-(4-Amino-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-...)
Show SMILES CCCCSCC1CN(Cc2c[nH]c3C(N)NC=Nc23)CC1O
Show InChI InChI=1S/C16H27N5OS/c1-2-3-4-23-9-12-7-21(8-13(12)22)6-11-5-18-15-14(11)19-10-20-16(15)17/h5,10,12-13,16,18,22H,2-4,6-9,17H2,1H3,(H,19,20)
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0.110n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP as equilibrium dissociation constant


Citation and Details
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50170095
PNG
(1-(4-Amino-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-...)
Show SMILES CCCSCC1CN(Cc2c[nH]c3C(N)NC=Nc23)CC1O
Show InChI InChI=1S/C15H25N5OS/c1-2-3-22-8-11-6-20(7-12(11)21)5-10-4-17-14-13(10)18-9-19-15(14)16/h4,9,11-12,15,17,21H,2-3,5-8,16H2,1H3,(H,18,19)
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0.120n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP as equilibrium dissociation constant


Citation and Details
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50170091
PNG
(1-(4-Amino-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-...)
Show SMILES NC1NC=Nc2c(CN3CC(O)C(CSc4ccncc4)C3)c[nH]c12
Show InChI InChI=1S/C17H22N6OS/c18-17-16-15(21-10-22-17)11(5-20-16)6-23-7-12(14(24)8-23)9-25-13-1-3-19-4-2-13/h1-5,10,12,14,17,20,24H,6-9,18H2,(H,21,22)
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0.160n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP as equilibrium dissociation constant


Citation and Details
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50170098
PNG
(1-(4-Amino-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-...)
Show SMILES NC1NC=Nc2c(CN3CC(O)C(CSc4ccc(F)cc4)C3)c[nH]c12
Show InChI InChI=1S/C18H22FN5OS/c19-13-1-3-14(4-2-13)26-9-12-7-24(8-15(12)25)6-11-5-21-17-16(11)22-10-23-18(17)20/h1-5,10,12,15,18,21,25H,6-9,20H2,(H,22,23)
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0.160n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP as equilibrium dissociation constant


Citation and Details
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM36496
PNG
(CHEMBL552894 | ImmA-pClPh)
Show SMILES Nc1ncnc2c(c[nH]c12)C1NC(CSc2ccc(Cl)cc2)C(O)C1O
Show InChI InChI=1S/C17H18ClN5O2S/c18-8-1-3-9(4-2-8)26-6-11-15(24)16(25)13(23-11)10-5-20-14-12(10)21-7-22-17(14)19/h1-5,7,11,13,15-16,20,23-25H,6H2,(H2,19,21,22)
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0.166n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Equilibrium dissociation constant towards human 5'-methylthioadenosine phosphorylase


Citation and Details
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50170083
PNG
(1-(4-Amino-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-...)
Show SMILES NC1NC=Nc2c(CN3CC(O)C(CSc4ccccc4)C3)c[nH]c12
Show InChI InChI=1S/C18H23N5OS/c19-18-17-16(21-11-22-18)12(6-20-17)7-23-8-13(15(24)9-23)10-25-14-4-2-1-3-5-14/h1-6,11,13,15,18,20,24H,7-10,19H2,(H,21,22)
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0.170n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP as equilibrium dissociation constant


Citation and Details
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50148131
PNG
(2-(4-Amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-prop...)
Show SMILES CCCSCC1NC(C(O)C1O)c1c[nH]c2c(N)ncnc12
Show InChI InChI=1S/C14H21N5O2S/c1-2-3-22-5-8-12(20)13(21)10(19-8)7-4-16-11-9(7)17-6-18-14(11)15/h4,6,8,10,12-13,16,19-21H,2-3,5H2,1H3,(H2,15,17,18)
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0.214n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Equilibrium dissociation constant towards human 5'-methylthioadenosine phosphorylase


Citation and Details
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50170097
PNG
(1-(4-Amino-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-...)
Show SMILES CC(C)SCC1CN(Cc2c[nH]c3C(N)NC=Nc23)CC1O
Show InChI InChI=1S/C15H25N5OS/c1-9(2)22-7-11-5-20(6-12(11)21)4-10-3-17-14-13(10)18-8-19-15(14)16/h3,8-9,11-12,15,17,21H,4-7,16H2,1-2H3,(H,18,19)
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0.260n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP as equilibrium dissociation constant


Citation and Details
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM36494
PNG
(CHEMBL554965 | ImmA-Et)
Show SMILES CCSCC1NC(C(O)C1O)c1c[nH]c2c(N)ncnc12
Show InChI InChI=1S/C13H19N5O2S/c1-2-21-4-7-11(19)12(20)9(18-7)6-3-15-10-8(6)16-5-17-13(10)14/h3,5,7,9,11-12,15,18-20H,2,4H2,1H3,(H2,14,16,17)
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0.266n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Equilibrium dissociation constant towards human 5'-methylthioadenosine phosphorylase


Citation and Details
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50170088
PNG
(1-(4-Amino-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-...)
Show SMILES NC1NC=Nc2c(CN3CC(O)C(CSc4cccc(Cl)c4)C3)c[nH]c12
Show InChI InChI=1S/C18H22ClN5OS/c19-13-2-1-3-14(4-13)26-9-12-7-24(8-15(12)25)6-11-5-21-17-16(11)22-10-23-18(17)20/h1-5,10,12,15,18,21,25H,6-9,20H2,(H,22,23)
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0.270n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP as equilibrium dissociation constant


Citation and Details
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50170086
PNG
(1-(4-Amino-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-...)
Show SMILES CCCCSCC1CN(Cc2c[nH]c3C(N)NC=Nc23)CC1O
Show InChI InChI=1S/C16H27N5OS/c1-2-3-4-23-9-12-7-21(8-13(12)22)6-11-5-18-15-14(11)19-10-20-16(15)17/h5,10,12-13,16,18,22H,2-4,6-9,17H2,1H3,(H,19,20)
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0.280n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP as initial dissociation constant


Citation and Details
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50170092
PNG
(1-(4-Amino-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-...)
Show SMILES NC1NC=Nc2c(CN3CC(O)C(CSc4ccc(Cl)cc4)C3)c[nH]c12
Show InChI InChI=1S/C18H22ClN5OS/c19-13-1-3-14(4-2-13)26-9-12-7-24(8-15(12)25)6-11-5-21-17-16(11)22-10-23-18(17)20/h1-5,10,12,15,18,21,25H,6-9,20H2,(H,22,23)
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0.360n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP as initial dissociation constant


Citation and Details
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50170094
PNG
(1-(4-Amino-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-...)
Show SMILES NC1NC=Nc2c(CN3CC(O)C(CSC4CCCCC4)C3)c[nH]c12
Show InChI InChI=1S/C18H29N5OS/c19-18-17-16(21-11-22-18)12(6-20-17)7-23-8-13(15(24)9-23)10-25-14-4-2-1-3-5-14/h6,11,13-15,18,20,24H,1-5,7-10,19H2,(H,21,22)
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0.370n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP as equilibrium dissociation constant


Citation and Details
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM22113
PNG
((3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-y...)
Show SMILES CSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
Show InChI InChI=1S/C13H19N5OS/c1-20-6-9-4-18(5-10(9)19)3-8-2-15-12-11(8)16-7-17-13(12)14/h2,7,9-10,15,19H,3-6H2,1H3,(H2,14,16,17)/t9-,10+/m1/s1
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0.530n/an/an/an/an/an/an/an/a



Victoria University of Wellington

Curated by ChEMBL


Assay Description
Inhibition of human MTAP using methylthioadenosine as substrate by xanthine oxidase coupling enzyme assay


Citation and Details
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50326399
PNG
((+/-)-trans-4-Butyl-1-[(9-deazaadenin-9-yl)methyl]...)
Show SMILES CCCC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
Show InChI InChI=1S/C15H23N5O/c1-2-3-4-10-6-20(8-12(10)21)7-11-5-17-14-13(11)18-9-19-15(14)16/h5,9-10,12,17,21H,2-4,6-8H2,1H3,(H2,16,18,19)/t10-,12-/m0/s1
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0.550n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human MTAP


Citation and Details
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM36496
PNG
(CHEMBL552894 | ImmA-pClPh)
Show SMILES Nc1ncnc2c(c[nH]c12)C1NC(CSc2ccc(Cl)cc2)C(O)C1O
Show InChI InChI=1S/C17H18ClN5O2S/c18-8-1-3-9(4-2-8)26-6-11-15(24)16(25)13(23-11)10-5-20-14-12(10)21-7-22-17(14)19/h1-5,7,11,13,15-16,20,23-25H,6H2,(H2,19,21,22)
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0.576n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Initial dissociation constant towards human 5'-methylthioadenosine phosphorylase


Citation and Details
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50148132
PNG
(2-(4-Amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-m-to...)
Show SMILES Cc1cccc(SCC2NC(C(O)C2O)c2c[nH]c3c(N)ncnc23)c1
Show InChI InChI=1S/C18H21N5O2S/c1-9-3-2-4-10(5-9)26-7-12-16(24)17(25)14(23-12)11-6-20-15-13(11)21-8-22-18(15)19/h2-6,8,12,14,16-17,20,23-25H,7H2,1H3,(H2,19,21,22)
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0.628n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Equilibrium dissociation constant towards human 5'-methylthioadenosine phosphorylase


Citation and Details
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50148134
PNG
(2-(4-Amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-p-to...)
Show SMILES Cc1ccc(SCC2NC(C(O)C2O)c2c[nH]c3c(N)ncnc23)cc1
Show InChI InChI=1S/C18H21N5O2S/c1-9-2-4-10(5-3-9)26-7-12-16(24)17(25)14(23-12)11-6-20-15-13(11)21-8-22-18(15)19/h2-6,8,12,14,16-17,20,23-25H,7H2,1H3,(H2,19,21,22)
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0.640n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Equilibrium dissociation constant towards human 5'-methylthioadenosine phosphorylase


Citation and Details
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50170082
PNG
(1-(4-Amino-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-...)
Show SMILES CCSCC1CN(Cc2c[nH]c3C(N)NC=Nc23)CC1O
Show InChI InChI=1S/C14H23N5OS/c1-2-21-7-10-5-19(6-11(10)20)4-9-3-16-13-12(9)17-8-18-14(13)15/h3,8,10-11,14,16,20H,2,4-7,15H2,1H3,(H,17,18)
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0.650n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP as initial dissociation constant


Citation and Details
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM36497
PNG
(CHEMBL191436 | DADMe-ImmA-Bn)
Show SMILES Nc1ncnc2c(CN3CC(O)C(CSCc4ccccc4)C3)c[nH]c12
Show InChI InChI=1S/C19H23N5OS/c20-19-18-17(22-12-23-19)14(6-21-18)7-24-8-15(16(25)9-24)11-26-10-13-4-2-1-3-5-13/h1-6,12,15-16,21,25H,7-11H2,(H2,20,22,23)
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0.700n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP as equilibrium dissociation constant


Citation and Details
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50326398
PNG
((+/-)-trans-1-[(9-Deazaadenin-9-yl)methyl]-4-ethyl...)
Show SMILES CC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
Show InChI InChI=1S/C13H19N5O/c1-2-8-4-18(6-10(8)19)5-9-3-15-12-11(9)16-7-17-13(12)14/h3,7-8,10,15,19H,2,4-6H2,1H3,(H2,14,16,17)/t8-,10-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human MTAP


Citation and Details
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50170094
PNG
(1-(4-Amino-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-...)
Show SMILES NC1NC=Nc2c(CN3CC(O)C(CSC4CCCCC4)C3)c[nH]c12
Show InChI InChI=1S/C18H29N5OS/c19-18-17-16(21-11-22-18)12(6-20-17)7-23-8-13(15(24)9-23)10-25-14-4-2-1-3-5-14/h6,11,13-15,18,20,24H,1-5,7-10,19H2,(H,21,22)
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0.760n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP as initial dissociation constant


Citation and Details
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50326399
PNG
((+/-)-trans-4-Butyl-1-[(9-deazaadenin-9-yl)methyl]...)
Show SMILES CCCC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
Show InChI InChI=1S/C15H23N5O/c1-2-3-4-10-6-20(8-12(10)21)7-11-5-17-14-13(11)18-9-19-15(14)16/h5,9-10,12,17,21H,2-4,6-8H2,1H3,(H2,16,18,19)/t10-,12-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human MTAP


Citation and Details
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50170098
PNG
(1-(4-Amino-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-...)
Show SMILES NC1NC=Nc2c(CN3CC(O)C(CSc4ccc(F)cc4)C3)c[nH]c12
Show InChI InChI=1S/C18H22FN5OS/c19-13-1-3-14(4-2-13)26-9-12-7-24(8-15(12)25)6-11-5-21-17-16(11)22-10-23-18(17)20/h1-5,10,12,15,18,21,25H,6-9,20H2,(H,22,23)
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0.810n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP as initial dissociation constant


Citation and Details
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50170097
PNG
(1-(4-Amino-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-...)
Show SMILES CC(C)SCC1CN(Cc2c[nH]c3C(N)NC=Nc23)CC1O
Show InChI InChI=1S/C15H25N5OS/c1-9(2)22-7-11-5-20(6-12(11)21)4-10-3-17-14-13(10)18-8-19-15(14)16/h3,8-9,11-12,15,17,21H,4-7,16H2,1-2H3,(H,18,19)
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0.900n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP as initial dissociation constant


Citation and Details
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50390240
PNG
(CHEMBL1195586)
Show SMILES CSC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c1c[nH]c2c(N)ncnc12
Show InChI InChI=1S/C12H17N5O2S/c1-20-3-6-10(18)11(19)8(17-6)5-2-14-9-7(5)15-4-16-12(9)13/h2,4,6,8,10-11,14,17-19H,3H2,1H3,(H2,13,15,16)/t6-,8+,10-,11+/m1/s1
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1n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis


Citation and Details
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50140797
PNG
((2S,3S,4R,5S)-2-(4-Amino-5H-pyrrolo[3,2-d]pyrimidi...)
Show SMILES CSC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c1c[nH]c2c(N)ncnc12
Show InChI InChI=1S/C12H17N5O2S/c1-20-3-6-10(18)11(19)8(17-6)5-2-14-9-7(5)15-4-16-12(9)13/h2,4,6,8,10-11,14,17-19H,3H2,1H3,(H2,13,15,16)/t6-,8+,10-,11+/m1/s1
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1n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Equilibrium dissociation constant towards human 5'-methylthioadenosine phosphorylase


Citation and Details
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50148127
PNG
(2-(4-Amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-phen...)
Show SMILES Nc1ncnc2c(c[nH]c12)C1NC(CSc2ccccc2)C(O)C1O
Show InChI InChI=1S/C17H19N5O2S/c18-17-14-12(20-8-21-17)10(6-19-14)13-16(24)15(23)11(22-13)7-25-9-4-2-1-3-5-9/h1-6,8,11,13,15-16,19,22-24H,7H2,(H2,18,20,21)
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1n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Equilibrium dissociation constant towards human 5'-methylthioadenosine phosphorylase


Citation and Details
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50170093
PNG
(2-(4-Amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-di...)
Show SMILES CSCC1[NH2+]C(C(O)C1O)c1c[nH]c2c(N)ncnc12
Show InChI InChI=1S/C12H17N5O2S/c1-20-3-6-10(18)11(19)8(17-6)5-2-14-9-7(5)15-4-16-12(9)13/h2,4,6,8,10-11,14,17-19H,3H2,1H3,(H2,13,15,16)/p+1
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1n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP as equilibrium dissociation constant


Citation and Details
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50170095
PNG
(1-(4-Amino-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-...)
Show SMILES CCCSCC1CN(Cc2c[nH]c3C(N)NC=Nc23)CC1O
Show InChI InChI=1S/C15H25N5OS/c1-2-3-22-8-11-6-20(7-12(11)21)5-10-4-17-14-13(10)18-9-19-15(14)16/h4,9,11-12,15,17,21H,2-3,5-8,16H2,1H3,(H,18,19)
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1.30n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP as initial dissociation constant


Citation and Details
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50148132
PNG
(2-(4-Amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-m-to...)
Show SMILES Cc1cccc(SCC2NC(C(O)C2O)c2c[nH]c3c(N)ncnc23)c1
Show InChI InChI=1S/C18H21N5O2S/c1-9-3-2-4-10(5-9)26-7-12-16(24)17(25)14(23-12)11-6-20-15-13(11)21-8-22-18(15)19/h2-6,8,12,14,16-17,20,23-25H,7H2,1H3,(H2,19,21,22)
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1.39n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Initial dissociation constant towards human 5'-methylthioadenosine phosphorylase


Citation and Details
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM36497
PNG
(CHEMBL191436 | DADMe-ImmA-Bn)
Show SMILES Nc1ncnc2c(CN3CC(O)C(CSCc4ccccc4)C3)c[nH]c12
Show InChI InChI=1S/C19H23N5OS/c20-19-18-17(22-12-23-19)14(6-21-18)7-24-8-15(16(25)9-24)11-26-10-13-4-2-1-3-5-13/h1-6,12,15-16,21,25H,7-11H2,(H2,20,22,23)
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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 MTAP as initial dissociation constant


Citation and Details
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50170083
PNG
(1-(4-Amino-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-...)
Show SMILES NC1NC=Nc2c(CN3CC(O)C(CSc4ccccc4)C3)c[nH]c12
Show InChI InChI=1S/C18H23N5OS/c19-18-17-16(21-11-22-18)12(6-20-17)7-23-8-13(15(24)9-23)10-25-14-4-2-1-3-5-14/h1-6,11,13,15,18,20,24H,7-10,19H2,(H,21,22)
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1.5n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP as initial dissociation constant


Citation and Details
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50170089
PNG
(1-(4-Amino-5H-pyrrolo[3,2-d]pyrimidin-7-ylmethyl)-...)
Show SMILES CSCC1CN(Cc2c[nH]c3c(N)ncnc23)CC1O
Show InChI InChI=1S/C13H19N5OS/c1-20-6-9-4-18(5-10(9)19)3-8-2-15-12-11(8)16-7-17-13(12)14/h2,7,9-10,15,19H,3-6H2,1H3,(H2,14,16,17)
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1.70n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP as initial dissociation constant


Citation and Details
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM22113
PNG
((3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-y...)
Show SMILES CSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
Show InChI InChI=1S/C13H19N5OS/c1-20-6-9-4-18(5-10(9)19)3-8-2-15-12-11(8)16-7-17-13(12)14/h2,7,9-10,15,19H,3-6H2,1H3,(H2,14,16,17)/t9-,10+/m1/s1
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1.70 -49.6n/an/an/an/an/a7.022



Industrial Research Limited



Assay Description
Enzyme activity was monitored by absorbance change in the xanthine oxidase coupled assay, which measures the formation of 2,8-dihydroxyadenine at 293...


Citation and Details
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50326400
PNG
((+/-)-trans-1-[(9-Deazaadenin-9-yl)methyl]-3-hydro...)
Show SMILES CC(C)C[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
Show InChI InChI=1S/C15H23N5O/c1-9(2)3-10-5-20(7-12(10)21)6-11-4-17-14-13(11)18-8-19-15(14)16/h4,8-10,12,17,21H,3,5-7H2,1-2H3,(H2,16,18,19)/t10-,12-/m0/s1
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PubMed
1.70n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human MTAP


Citation and Details
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM22112
PNG
(7-({3-[(methylsulfanyl)methyl]azetidin-1-yl}methyl...)
Show SMILES CSCC1CN(Cc2c[nH]c3c(N)ncnc23)C1
Show InChI InChI=1S/C12H17N5S/c1-18-6-8-3-17(4-8)5-9-2-14-11-10(9)15-7-16-12(11)13/h2,7-8,14H,3-6H2,1H3,(H2,13,15,16)
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PubMed
2 -49.2n/an/an/an/an/a7.022



Industrial Research Limited



Assay Description
Enzyme activity was monitored by absorbance change in the xanthine oxidase coupled assay, which measures the formation of 2,8-dihydroxyadenine at 293...


Citation and Details
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50170091
PNG
(1-(4-Amino-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-...)
Show SMILES NC1NC=Nc2c(CN3CC(O)C(CSc4ccncc4)C3)c[nH]c12
Show InChI InChI=1S/C17H22N6OS/c18-17-16-15(21-10-22-17)11(5-20-16)6-23-7-12(14(24)8-23)9-25-13-1-3-19-4-2-13/h1-5,10,12,14,17,20,24H,6-9,18H2,(H,21,22)
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PubMed
2n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP as initial dissociation constant


Citation and Details
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50170088
PNG
(1-(4-Amino-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-...)
Show SMILES NC1NC=Nc2c(CN3CC(O)C(CSc4cccc(Cl)c4)C3)c[nH]c12
Show InChI InChI=1S/C18H22ClN5OS/c19-13-2-1-3-14(4-13)26-9-12-7-24(8-15(12)25)6-11-5-21-17-16(11)22-10-23-18(17)20/h1-5,10,12,15,18,21,25H,6-9,20H2,(H,22,23)
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2n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP as initial dissociation constant


Citation and Details
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50148130
PNG
(2-(4-Amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(4-f...)
Show SMILES Nc1ncnc2c(c[nH]c12)C1NC(CSc2ccc(F)cc2)C(O)C1O
Show InChI InChI=1S/C17H18FN5O2S/c18-8-1-3-9(4-2-8)26-6-11-15(24)16(25)13(23-11)10-5-20-14-12(10)21-7-22-17(14)19/h1-5,7,11,13,15-16,20,23-25H,6H2,(H2,19,21,22)
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PubMed
2n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Equilibrium dissociation constant towards human 5'-methylthioadenosine phosphorylase


Citation and Details
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50326402
PNG
((+/-)-trans-4-Cyclopropyl-1-[(9-deazaadenin-9-yl)m...)
Show SMILES Nc1ncnc2c(CN3C[C@H](O)[C@H](C3)C3CC3)c[nH]c12
Show InChI InChI=1S/C14H19N5O/c15-14-13-12(17-7-18-14)9(3-16-13)4-19-5-10(8-1-2-8)11(20)6-19/h3,7-8,10-11,16,20H,1-2,4-6H2,(H2,15,17,18)/t10-,11+/m1/s1
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PubMed
2.10n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human MTAP


Citation and Details
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50326403
PNG
((+/-)-trans-4-Cyclopentyl-1-[(9-deazaadenin-9-yl)m...)
Show SMILES Nc1ncnc2c(CN3C[C@H](O)[C@H](C3)C3CCCC3)c[nH]c12
Show InChI InChI=1S/C16H23N5O/c17-16-15-14(19-9-20-16)11(5-18-15)6-21-7-12(13(22)8-21)10-3-1-2-4-10/h5,9-10,12-13,18,22H,1-4,6-8H2,(H2,17,19,20)/t12-,13+/m1/s1
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Article
PubMed
2.60n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human MTAP


Citation and Details
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50326407
PNG
((+/-)-trans-4-Allyl-1-[(9-deazaadenin-9-yl)methyl]...)
Show SMILES Nc1ncnc2c(CN3C[C@H](O)[C@@H](CC=C)C3)c[nH]c12
Show InChI InChI=1S/C14H19N5O/c1-2-3-9-5-19(7-11(9)20)6-10-4-16-13-12(10)17-8-18-14(13)15/h2,4,8-9,11,16,20H,1,3,5-7H2,(H2,15,17,18)/t9-,11-/m0/s1
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PubMed
3n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human MTAP


Citation and Details
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50170084
PNG
(1-(4-Amino-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-...)
Show SMILES CCCC1CN(Cc2c[nH]c3C(N)NC=Nc23)CC1O
Show InChI InChI=1S/C14H23N5O/c1-2-3-9-5-19(7-11(9)20)6-10-4-16-13-12(10)17-8-18-14(13)15/h4,8-9,11,14,16,20H,2-3,5-7,15H2,1H3,(H,17,18)
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PubMed
3n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP as equilibrium dissociation constant


Citation and Details
More data for this
Ligand-Target Pair
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