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Compile Data Set for Download or QSAR

Found 108 hits Enz. Inhib. hit(s) with Target = 'Methylthioadenosine Phosphorylase (MTAP)' AND taxid = 9606   
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))
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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PubMed
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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PubMed
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...


Bioorg Med Chem 23: 5326-33 (2015)

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


Bioorg Med Chem 23: 5326-33 (2015)

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))
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))
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))
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))
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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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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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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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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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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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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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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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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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
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (human))
BDBM50326406
PNG
((+/-)-trans-1-[(9-Deazaadenin-9-yl)methyl]-3-hydro...)
Show SMILES Nc1ncnc2c(CN3C[C@H](O)[C@H](C3)C=C)c[nH]c12
Show InChI InChI=1S/C13H17N5O/c1-2-8-4-18(6-10(8)19)5-9-3-15-12-11(9)16-7-17-13(12)14/h2-3,7-8,10,15,19H,1,4-6H2,(H2,14,16,17)/t8-,10-/m0/s1
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3.20n/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
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