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Compile Data Set for Download or QSAR

Found 10 hits of ic50 data for polymerid = 2222,2318,50002543   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Adenosine deaminase


(Homo sapiens (human))
BDBM22947
PNG
(1-[(2R)-4-{5-[3-(4-chlorophenyl)propoxy]-1-methyl-...)
Show SMILES Cn1cc(CC[C@H](CO)n2cnc(c2)C(N)=O)c2cc(OCCCc3ccc(Cl)cc3)ccc12
Show InChI InChI=1S/C26H29ClN4O3/c1-30-14-19(6-9-21(16-32)31-15-24(26(28)33)29-17-31)23-13-22(10-11-25(23)30)34-12-2-3-18-4-7-20(27)8-5-18/h4-5,7-8,10-11,13-15,17,21,32H,2-3,6,9,12,16H2,1H3,(H2,28,33)/t21-/m1/s1
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n/an/a 6.70n/an/an/an/an/an/a



Fujisawa Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration against adenosine deaminase


Citation and Details
More data for this
Ligand-Target Pair
Adenosine deaminase


(Homo sapiens (human))
BDBM50170633
PNG
(1-((1R,2S)-1-{2-[2-(4-Chloro-phenyl)-benzooxazol-7...)
Show SMILES C[C@H](O)[C@@H](CCc1cccc2nc(oc12)-c1ccc(Cl)cc1)n1cnc(c1)C(N)=O
Show InChI InChI=1S/C22H21ClN4O3/c1-13(28)19(27-11-18(21(24)29)25-12-27)10-7-14-3-2-4-17-20(14)30-22(26-17)15-5-8-16(23)9-6-15/h2-6,8-9,11-13,19,28H,7,10H2,1H3,(H2,24,29)/t13-,19+/m0/s1
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n/an/a 8.60n/an/an/an/an/an/a



Fujisawa Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration against adenosine deaminase


Citation and Details
More data for this
Ligand-Target Pair
Adenosine deaminase


(Homo sapiens (human))
BDBM50170634
PNG
(1-((1R,2S)-1-{2-[2-(4-Chloro-phenyl)-benzooxazol-4...)
Show SMILES C[C@H](O)[C@@H](CCc1cccc2oc(nc12)-c1ccc(Cl)cc1)n1cnc(c1)C(N)=O
Show InChI InChI=1S/C22H21ClN4O3/c1-13(28)18(27-11-17(21(24)29)25-12-27)10-7-14-3-2-4-19-20(14)26-22(30-19)15-5-8-16(23)9-6-15/h2-6,8-9,11-13,18,28H,7,10H2,1H3,(H2,24,29)/t13-,18+/m0/s1
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n/an/a 8.70n/an/an/an/an/an/a



Fujisawa Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration against adenosine deaminase


Citation and Details
More data for this
Ligand-Target Pair
Adenosine deaminase


(Homo sapiens (human))
BDBM22949
PNG
(1-[(3R,4S)-1-(2,3-dichlorophenyl)-4-hydroxypentan-...)
Show SMILES C[C@H](O)[C@@H](CCc1cccc(Cl)c1Cl)n1cnc(c1)C(N)=O
Show InChI InChI=1S/C15H17Cl2N3O2/c1-9(21)13(20-7-12(15(18)22)19-8-20)6-5-10-3-2-4-11(16)14(10)17/h2-4,7-9,13,21H,5-6H2,1H3,(H2,18,22)/t9-,13+/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Fujisawa Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration against adenosine deaminase


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine deaminase


(Homo sapiens (human))
BDBM22948
PNG
(1-[(1R,2S)-2-hydroxy-1-(2-naphthalen-1-ylethyl)pro...)
Show SMILES C[C@H](O)[C@@H](CCc1cccc2ccccc12)n1cnc(c1)C(N)=O
Show InChI InChI=1S/C19H21N3O2/c1-13(23)18(22-11-17(19(20)24)21-12-22)10-9-15-7-4-6-14-5-2-3-8-16(14)15/h2-8,11-13,18,23H,9-10H2,1H3,(H2,20,24)/t13-,18+/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Fujisawa Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration against adenosine deaminase


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine deaminase


(Homo sapiens (human))
BDBM22919
PNG
(1-[1-hydroxy-4-(naphthalen-1-yl)butan-2-yl]-1H-imi...)
Show SMILES NC(=O)c1cn(cn1)C(CO)CCc1cccc2ccccc12
Show InChI InChI=1S/C18H19N3O2/c19-18(23)17-10-21(12-20-17)15(11-22)9-8-14-6-3-5-13-4-1-2-7-16(13)14/h1-7,10,12,15,22H,8-9,11H2,(H2,19,23)
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n/an/a 570n/an/an/an/an/an/a



Fujisawa Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration against adenosine deaminase


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine deaminase


(Homo sapiens (human))
BDBM50170632
PNG
(CHEMBL93647 | N''-(4-(5-((1H-BENZIMIDAZOL-2-YLAMIN...)
Show SMILES NC(N)=Nc1nc(cs1)-c1ccc(CNc2nc3ccccc3[nH]2)s1
Show InChI InChI=1S/C16H15N7S2/c17-14(18)23-16-22-12(8-24-16)13-6-5-9(25-13)7-19-15-20-10-3-1-2-4-11(10)21-15/h1-6,8H,7H2,(H2,19,20,21)(H4,17,18,22,23)
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n/an/a 700n/an/an/an/an/an/a



Fujisawa Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration against adenosine deaminase


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine deaminase


(Homo sapiens (human))
BDBM50356463
PNG
(CHEMBL1911841)
Show SMILES C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)nc(nc12)-n1ccnn1
Show InChI InChI=1S/C13H16N8O4/c1-13(24)8(23)6(4-22)25-11(13)20-5-15-7-9(14)17-12(18-10(7)20)21-3-2-16-19-21/h2-3,5-6,8,11,22-24H,4H2,1H3,(H2,14,17,18)/t6-,8-,11-,13-/m1/s1
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n/an/a 3.70E+3n/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of adenosine deaminase assessed as conversion of adenosine to inosine


Citation and Details
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50004697
PNG
(DEAMINOFORMYCIN)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1n[nH]c2cncnc12
Show InChI InChI=1S/C10H12N4O4/c15-2-5-8(16)9(17)10(18-5)7-6-4(13-14-7)1-11-3-12-6/h1,3,5,8-10,15-17H,2H2,(H,13,14)/t5-,8-,9-,10+/m1/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



AgrEvo UK Limited

Curated by ChEMBL


Assay Description
Inhibition of Bos taurus (calf) intestinal mucosa adenylate deaminase


Citation and Details
More data for this
Ligand-Target Pair
Adenosine deaminase


(Homo sapiens (human))
BDBM50303854
PNG
(5-(4-amino-7-ethyl-5-fluoro-1-isobutyl-1H-benzo[d]...)
Show SMILES CCc1cc(F)c(N)c2nc(-c3ccc(o3)P(O)(O)=O)n(CC(C)C)c12
Show InChI InChI=1S/C17H21FN3O4P/c1-4-10-7-11(18)14(19)15-16(10)21(8-9(2)3)17(20-15)12-5-6-13(25-12)26(22,23)24/h5-7,9H,4,8,19H2,1-3H3,(H2,22,23,24)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Metabasis Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of AMP deaminase AMP binding site


Citation and Details
More data for this
Ligand-Target Pair