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PubMed code 25757603

Compile data set for download or QSAR
Found 79 hits of Enzyme Inhibition Constant Data   
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
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50066007
PNG
(CHEMBL3401462)
Show SMILES CCCc1nn(C)c2nnc(nc12)-c1cc(ccc1OCC)S(=O)(=O)N1CCNCC1
Show InChI InChI=1S/C20H27N7O3S/c1-4-6-16-18-20(26(3)25-16)24-23-19(22-18)15-13-14(7-8-17(15)30-5-2)31(28,29)27-11-9-21-10-12-27/h7-8,13,21H,4-6,9-12H2,1-3H3
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3.80n/an/an/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50066008
PNG
(CHEMBL3401465)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(N)(=O)=O
Show InChI InChI=1S/C14H16N6O3S/c1-4-23-11-6-5-9(24(15,21)22)7-10(11)13-16-12-8(2)19-20(3)14(12)18-17-13/h5-7H,4H2,1-3H3,(H2,15,21,22)
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5.5n/an/an/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(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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5.80n/an/an/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50066006
PNG
(CHEMBL3261395)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)NCCO
Show InChI InChI=1S/C16H20N6O4S/c1-4-26-13-6-5-11(27(24,25)17-7-8-23)9-12(13)15-18-14-10(2)21-22(3)16(14)20-19-15/h5-6,9,17,23H,4,7-8H2,1-3H3
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7.30n/an/an/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(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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12n/an/an/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50065990
PNG
(CHEMBL3356722)
Show SMILES CCCc1nn(C)c2nnc(nc12)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C21H29N7O3S/c1-5-7-17-19-21(27(4)25-17)24-23-20(22-19)16-14-15(8-9-18(16)31-6-2)32(29,30)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3
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15n/an/an/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50065998
PNG
(CHEMBL3261389)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C18H22N6O4S/c1-4-28-15-6-5-13(29(25,26)24-7-9-27-10-8-24)11-14(15)17-19-16-12(2)22-23(3)18(16)21-20-17/h5-6,11H,4,7-10H2,1-3H3
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24n/an/an/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(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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25n/an/an/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50065999
PNG
(CHEMBL3261390)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)N1CCCCC1
Show InChI InChI=1S/C19H24N6O3S/c1-4-28-16-9-8-14(29(26,27)25-10-6-5-7-11-25)12-15(16)18-20-17-13(2)23-24(3)19(17)22-21-18/h8-9,12H,4-7,10-11H2,1-3H3
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28n/an/an/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50065998
PNG
(CHEMBL3261389)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C18H22N6O4S/c1-4-28-15-6-5-13(29(25,26)24-7-9-27-10-8-24)11-14(15)17-19-16-12(2)22-23(3)18(16)21-20-17/h5-6,11H,4,7-10H2,1-3H3
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30n/an/an/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50066002
PNG
(CHEMBL3261392)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)N1CCCNCC1
Show InChI InChI=1S/C19H25N7O3S/c1-4-29-16-7-6-14(30(27,28)26-10-5-8-20-9-11-26)12-15(16)18-21-17-13(2)24-25(3)19(17)23-22-18/h6-7,12,20H,4-5,8-11H2,1-3H3
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31n/an/an/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50065993
PNG
(CHEMBL3401464)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)NC(C)(C)CO
Show InChI InChI=1S/C18H24N6O4S/c1-6-28-14-8-7-12(29(26,27)23-18(3,4)10-25)9-13(14)16-19-15-11(2)22-24(5)17(15)21-20-16/h7-9,23,25H,6,10H2,1-5H3
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31n/an/an/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50066008
PNG
(CHEMBL3401465)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(N)(=O)=O
Show InChI InChI=1S/C14H16N6O3S/c1-4-23-11-6-5-9(24(15,21)22)7-10(11)13-16-12-8(2)19-20(3)14(12)18-17-13/h5-7H,4H2,1-3H3,(H2,15,21,22)
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32n/an/an/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50065992
PNG
(CHEMBL3401463)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)NC(C)(CO)CO
Show InChI InChI=1S/C18H24N6O5S/c1-5-29-14-7-6-12(30(27,28)23-18(3,9-25)10-26)8-13(14)16-19-15-11(2)22-24(4)17(15)21-20-16/h6-8,23,25-26H,5,9-10H2,1-4H3
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33n/an/an/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50066003
PNG
(CHEMBL3261393)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)NCCN
Show InChI InChI=1S/C16H21N7O3S/c1-4-26-13-6-5-11(27(24,25)18-8-7-17)9-12(13)15-19-14-10(2)22-23(3)16(14)21-20-15/h5-6,9,18H,4,7-8,17H2,1-3H3
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33n/an/an/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50065991
PNG
(CHEMBL3261387)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C19H25N7O3S/c1-5-29-16-7-6-14(30(27,28)26-10-8-24(3)9-11-26)12-15(16)18-20-17-13(2)23-25(4)19(17)22-21-18/h6-7,12H,5,8-11H2,1-4H3
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38n/an/an/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50066006
PNG
(CHEMBL3261395)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)NCCO
Show InChI InChI=1S/C16H20N6O4S/c1-4-26-13-6-5-11(27(24,25)17-7-8-23)9-12(13)15-18-14-10(2)21-22(3)16(14)20-19-15/h5-6,9,17,23H,4,7-8H2,1-3H3
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38n/an/an/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50066007
PNG
(CHEMBL3401462)
Show SMILES CCCc1nn(C)c2nnc(nc12)-c1cc(ccc1OCC)S(=O)(=O)N1CCNCC1
Show InChI InChI=1S/C20H27N7O3S/c1-4-6-16-18-20(26(3)25-16)24-23-19(22-18)15-13-14(7-8-17(15)30-5-2)31(28,29)27-11-9-21-10-12-27/h7-8,13,21H,4-6,9-12H2,1-3H3
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39n/an/an/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50066001
PNG
(CHEMBL3261391)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)N1CCCC1
Show InChI InChI=1S/C18H22N6O3S/c1-4-27-15-8-7-13(28(25,26)24-9-5-6-10-24)11-14(15)17-19-16-12(2)22-23(3)18(16)21-20-17/h7-8,11H,4-6,9-10H2,1-3H3
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40n/an/an/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50066004
PNG
(CHEMBL3261394)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)NCCN1CCOCC1
Show InChI InChI=1S/C20H27N7O4S/c1-4-31-17-6-5-15(32(28,29)21-7-8-27-9-11-30-12-10-27)13-16(17)19-22-18-14(2)25-26(3)20(18)24-23-19/h5-6,13,21H,4,7-12H2,1-3H3
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40n/an/an/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50065994
PNG
(CHEMBL3261388)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)N1CCNCC1
Show InChI InChI=1S/C18H23N7O3S/c1-4-28-15-6-5-13(29(26,27)25-9-7-19-8-10-25)11-14(15)17-20-16-12(2)23-24(3)18(16)22-21-17/h5-6,11,19H,4,7-10H2,1-3H3
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40n/an/an/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50065992
PNG
(CHEMBL3401463)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)NC(C)(CO)CO
Show InChI InChI=1S/C18H24N6O5S/c1-5-29-14-7-6-12(30(27,28)23-18(3,9-25)10-26)8-13(14)16-19-15-11(2)22-24(4)17(15)21-20-16/h6-8,23,25-26H,5,9-10H2,1-4H3
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41n/an/an/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50066005
PNG
(CHEMBL3357169)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)N(CC)CC
Show InChI InChI=1S/C18H24N6O3S/c1-6-24(7-2)28(25,26)13-9-10-15(27-8-3)14(11-13)17-19-16-12(4)22-23(5)18(16)21-20-17/h9-11H,6-8H2,1-5H3
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42n/an/an/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50066003
PNG
(CHEMBL3261393)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)NCCN
Show InChI InChI=1S/C16H21N7O3S/c1-4-26-13-6-5-11(27(24,25)18-8-7-17)9-12(13)15-19-14-10(2)22-23(3)16(14)21-20-15/h5-6,9,18H,4,7-8,17H2,1-3H3
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57n/an/an/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50066004
PNG
(CHEMBL3261394)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)NCCN1CCOCC1
Show InChI InChI=1S/C20H27N7O4S/c1-4-31-17-6-5-15(32(28,29)21-7-8-27-9-11-30-12-10-27)13-16(17)19-22-18-14(2)25-26(3)20(18)24-23-19/h5-6,13,21H,4,7-12H2,1-3H3
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60n/an/an/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(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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250n/an/an/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50066005
PNG
(CHEMBL3357169)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)N(CC)CC
Show InChI InChI=1S/C18H24N6O3S/c1-6-24(7-2)28(25,26)13-9-10-15(27-8-3)14(11-13)17-19-16-12(4)22-23(5)18(16)21-20-17/h9-11H,6-8H2,1-5H3
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281n/an/an/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50066008
PNG
(CHEMBL3401465)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(N)(=O)=O
Show InChI InChI=1S/C14H16N6O3S/c1-4-23-11-6-5-9(24(15,21)22)7-10(11)13-16-12-8(2)19-20(3)14(12)18-17-13/h5-7H,4H2,1-3H3,(H2,15,21,22)
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422n/an/an/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50065999
PNG
(CHEMBL3261390)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)N1CCCCC1
Show InChI InChI=1S/C19H24N6O3S/c1-4-28-16-9-8-14(29(26,27)25-10-6-5-7-11-25)12-15(16)18-20-17-13(2)23-24(3)19(17)22-21-18/h8-9,12H,4-7,10-11H2,1-3H3
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579n/an/an/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50066001
PNG
(CHEMBL3261391)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)N1CCCC1
Show InChI InChI=1S/C18H22N6O3S/c1-4-27-15-8-7-13(28(25,26)24-9-5-6-10-24)11-14(15)17-19-16-12(2)22-23(3)18(16)21-20-17/h7-8,11H,4-6,9-10H2,1-3H3
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606n/an/an/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50065993
PNG
(CHEMBL3401464)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)NC(C)(C)CO
Show InChI InChI=1S/C18H24N6O4S/c1-6-28-14-8-7-12(29(26,27)23-18(3,4)10-25)9-13(14)16-19-15-11(2)22-24(5)17(15)21-20-16/h7-9,23,25H,6,10H2,1-5H3
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608n/an/an/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50065994
PNG
(CHEMBL3261388)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)N1CCNCC1
Show InChI InChI=1S/C18H23N7O3S/c1-4-28-15-6-5-13(29(26,27)25-9-7-19-8-10-25)11-14(15)17-20-16-12(2)23-24(3)18(16)22-21-17/h5-6,11,19H,4,7-10H2,1-3H3
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616n/an/an/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50065990
PNG
(CHEMBL3356722)
Show SMILES CCCc1nn(C)c2nnc(nc12)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C21H29N7O3S/c1-5-7-17-19-21(27(4)25-17)24-23-20(22-19)16-14-15(8-9-18(16)31-6-2)32(29,30)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3
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629n/an/an/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50065991
PNG
(CHEMBL3261387)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C19H25N7O3S/c1-5-29-16-7-6-14(30(27,28)26-10-8-24(3)9-11-26)12-15(16)18-20-17-13(2)23-25(4)19(17)22-21-18/h6-7,12H,5,8-11H2,1-4H3
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636n/an/an/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50066002
PNG
(CHEMBL3261392)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)N1CCCNCC1
Show InChI InChI=1S/C19H25N7O3S/c1-4-29-16-7-6-14(30(27,28)26-10-5-8-20-9-11-26)12-15(16)18-21-17-13(2)24-25(3)19(17)23-22-18/h6-7,12,20H,4-5,8-11H2,1-3H3
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667n/an/an/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50066008
PNG
(CHEMBL3401465)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(N)(=O)=O
Show InChI InChI=1S/C14H16N6O3S/c1-4-23-11-6-5-9(24(15,21)22)7-10(11)13-16-12-8(2)19-20(3)14(12)18-17-13/h5-7H,4H2,1-3H3,(H2,15,21,22)
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6.83E+3n/an/an/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50065990
PNG
(CHEMBL3356722)
Show SMILES CCCc1nn(C)c2nnc(nc12)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C21H29N7O3S/c1-5-7-17-19-21(27(4)25-17)24-23-20(22-19)16-14-15(8-9-18(16)31-6-2)32(29,30)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50066002
PNG
(CHEMBL3261392)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)N1CCCNCC1
Show InChI InChI=1S/C19H25N7O3S/c1-4-29-16-7-6-14(30(27,28)26-10-5-8-20-9-11-26)12-15(16)18-21-17-13(2)24-25(3)19(17)23-22-18/h6-7,12,20H,4-5,8-11H2,1-3H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50066003
PNG
(CHEMBL3261393)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)NCCN
Show InChI InChI=1S/C16H21N7O3S/c1-4-26-13-6-5-11(27(24,25)18-8-7-17)9-12(13)15-19-14-10(2)22-23(3)16(14)21-20-15/h5-6,9,18H,4,7-8,17H2,1-3H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50066004
PNG
(CHEMBL3261394)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)NCCN1CCOCC1
Show InChI InChI=1S/C20H27N7O4S/c1-4-31-17-6-5-15(32(28,29)21-7-8-27-9-11-30-12-10-27)13-16(17)19-22-18-14(2)25-26(3)20(18)24-23-19/h5-6,13,21H,4,7-12H2,1-3H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50065992
PNG
(CHEMBL3401463)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)NC(C)(CO)CO
Show InChI InChI=1S/C18H24N6O5S/c1-5-29-14-7-6-12(30(27,28)23-18(3,9-25)10-26)8-13(14)16-19-15-11(2)22-24(4)17(15)21-20-16/h6-8,23,25-26H,5,9-10H2,1-4H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50065998
PNG
(CHEMBL3261389)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C18H22N6O4S/c1-4-28-15-6-5-13(29(25,26)24-7-9-27-10-8-24)11-14(15)17-19-16-12(2)22-23(3)18(16)21-20-17/h5-6,11H,4,7-10H2,1-3H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50065999
PNG
(CHEMBL3261390)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)N1CCCCC1
Show InChI InChI=1S/C19H24N6O3S/c1-4-28-16-9-8-14(29(26,27)25-10-6-5-7-11-25)12-15(16)18-20-17-13(2)23-24(3)19(17)22-21-18/h8-9,12H,4-7,10-11H2,1-3H3
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Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50066002
PNG
(CHEMBL3261392)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)N1CCCNCC1
Show InChI InChI=1S/C19H25N7O3S/c1-4-29-16-7-6-14(30(27,28)26-10-5-8-20-9-11-26)12-15(16)18-21-17-13(2)24-25(3)19(17)23-22-18/h6-7,12,20H,4-5,8-11H2,1-3H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50066007
PNG
(CHEMBL3401462)
Show SMILES CCCc1nn(C)c2nnc(nc12)-c1cc(ccc1OCC)S(=O)(=O)N1CCNCC1
Show InChI InChI=1S/C20H27N7O3S/c1-4-6-16-18-20(26(3)25-16)24-23-19(22-18)15-13-14(7-8-17(15)30-5-2)31(28,29)27-11-9-21-10-12-27/h7-8,13,21H,4-6,9-12H2,1-3H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50065992
PNG
(CHEMBL3401463)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)NC(C)(CO)CO
Show InChI InChI=1S/C18H24N6O5S/c1-5-29-14-7-6-12(30(27,28)23-18(3,9-25)10-26)8-13(14)16-19-15-11(2)22-24(4)17(15)21-20-16/h6-8,23,25-26H,5,9-10H2,1-4H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50066004
PNG
(CHEMBL3261394)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)NCCN1CCOCC1
Show InChI InChI=1S/C20H27N7O4S/c1-4-31-17-6-5-15(32(28,29)21-7-8-27-9-11-30-12-10-27)13-16(17)19-22-18-14(2)25-26(3)20(18)24-23-19/h5-6,13,21H,4,7-12H2,1-3H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50066005
PNG
(CHEMBL3357169)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)N(CC)CC
Show InChI InChI=1S/C18H24N6O3S/c1-6-24(7-2)28(25,26)13-9-10-15(27-8-3)14(11-13)17-19-16-12(4)22-23(5)18(16)21-20-17/h9-11H,6-8H2,1-5H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50066006
PNG
(CHEMBL3261395)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)NCCO
Show InChI InChI=1S/C16H20N6O4S/c1-4-26-13-6-5-11(27(24,25)17-7-8-23)9-12(13)15-18-14-10(2)21-22(3)16(14)20-19-15/h5-6,9,17,23H,4,7-8H2,1-3H3
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Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50065991
PNG
(CHEMBL3261387)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C19H25N7O3S/c1-5-29-16-7-6-14(30(27,28)26-10-8-24(3)9-11-26)12-15(16)18-20-17-13(2)23-25(4)19(17)22-21-18/h6-7,12H,5,8-11H2,1-4H3
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Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50066005
PNG
(CHEMBL3357169)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)N(CC)CC
Show InChI InChI=1S/C18H24N6O3S/c1-6-24(7-2)28(25,26)13-9-10-15(27-8-3)14(11-13)17-19-16-12(4)22-23(5)18(16)21-20-17/h9-11H,6-8H2,1-5H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50065990
PNG
(CHEMBL3356722)
Show SMILES CCCc1nn(C)c2nnc(nc12)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C21H29N7O3S/c1-5-7-17-19-21(27(4)25-17)24-23-20(22-19)16-14-15(8-9-18(16)31-6-2)32(29,30)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3
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Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50065991
PNG
(CHEMBL3261387)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C19H25N7O3S/c1-5-29-16-7-6-14(30(27,28)26-10-8-24(3)9-11-26)12-15(16)18-20-17-13(2)23-25(4)19(17)22-21-18/h6-7,12H,5,8-11H2,1-4H3
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Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50065993
PNG
(CHEMBL3401464)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)NC(C)(C)CO
Show InChI InChI=1S/C18H24N6O4S/c1-6-28-14-8-7-12(29(26,27)23-18(3,4)10-25)9-13(14)16-19-15-11(2)22-24(5)17(15)21-20-16/h7-9,23,25H,6,10H2,1-5H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50065999
PNG
(CHEMBL3261390)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)N1CCCCC1
Show InChI InChI=1S/C19H24N6O3S/c1-4-28-16-9-8-14(29(26,27)25-10-6-5-7-11-25)12-15(16)18-20-17-13(2)23-24(3)19(17)22-21-18/h8-9,12H,4-7,10-11H2,1-3H3
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Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50066001
PNG
(CHEMBL3261391)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)N1CCCC1
Show InChI InChI=1S/C18H22N6O3S/c1-4-27-15-8-7-13(28(25,26)24-9-5-6-10-24)11-14(15)17-19-16-12(2)22-23(3)18(16)21-20-17/h7-8,11H,4-6,9-10H2,1-3H3
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Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50066003
PNG
(CHEMBL3261393)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)NCCN
Show InChI InChI=1S/C16H21N7O3S/c1-4-26-13-6-5-11(27(24,25)18-8-7-17)9-12(13)15-19-14-10(2)22-23(3)16(14)21-20-15/h5-6,9,18H,4,7-8,17H2,1-3H3
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Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50066001
PNG
(CHEMBL3261391)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)N1CCCC1
Show InChI InChI=1S/C18H22N6O3S/c1-4-27-15-8-7-13(28(25,26)24-9-5-6-10-24)11-14(15)17-19-16-12(2)22-23(3)18(16)21-20-17/h7-8,11H,4-6,9-10H2,1-3H3
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Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50066006
PNG
(CHEMBL3261395)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)NCCO
Show InChI InChI=1S/C16H20N6O4S/c1-4-26-13-6-5-11(27(24,25)17-7-8-23)9-12(13)15-18-14-10(2)21-22(3)16(14)20-19-15/h5-6,9,17,23H,4,7-8H2,1-3H3
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Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50066007
PNG
(CHEMBL3401462)
Show SMILES CCCc1nn(C)c2nnc(nc12)-c1cc(ccc1OCC)S(=O)(=O)N1CCNCC1
Show InChI InChI=1S/C20H27N7O3S/c1-4-6-16-18-20(26(3)25-16)24-23-19(22-18)15-13-14(7-8-17(15)30-5-2)31(28,29)27-11-9-21-10-12-27/h7-8,13,21H,4-6,9-12H2,1-3H3
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Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50065993
PNG
(CHEMBL3401464)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)NC(C)(C)CO
Show InChI InChI=1S/C18H24N6O4S/c1-6-28-14-8-7-12(29(26,27)23-18(3,4)10-25)9-13(14)16-19-15-11(2)22-24(5)17(15)21-20-16/h7-9,23,25H,6,10H2,1-5H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50065998
PNG
(CHEMBL3261389)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C18H22N6O4S/c1-4-28-15-6-5-13(29(25,26)24-7-9-27-10-8-24)11-14(15)17-19-16-12(2)22-23(3)18(16)21-20-17/h5-6,11H,4,7-10H2,1-3H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50065994
PNG
(CHEMBL3261388)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)N1CCNCC1
Show InChI InChI=1S/C18H23N7O3S/c1-4-28-15-6-5-13(29(26,27)25-9-7-19-8-10-25)11-14(15)17-20-16-12(2)23-24(3)18(16)22-21-17/h5-6,11,19H,4,7-10H2,1-3H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50065994
PNG
(CHEMBL3261388)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)N1CCNCC1
Show InChI InChI=1S/C18H23N7O3S/c1-4-28-15-6-5-13(29(26,27)25-9-7-19-8-10-25)11-14(15)17-20-16-12(2)23-24(3)18(16)22-21-17/h5-6,11,19H,4,7-10H2,1-3H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM13530
PNG
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)
Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1
Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
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n/an/a 200n/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of Abl (unknown origin) using GGEAIYAAPFKK peptide as substrate by [gamma-33P]ATP assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50066002
PNG
(CHEMBL3261392)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)N1CCCNCC1
Show InChI InChI=1S/C19H25N7O3S/c1-4-29-16-7-6-14(30(27,28)26-10-5-8-20-9-11-26)12-15(16)18-21-17-13(2)24-25(3)19(17)23-22-18/h6-7,12,20H,4-5,8-11H2,1-3H3
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n/an/a 5.90E+3n/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of Abl (unknown origin) using GGEAIYAAPFKK peptide as substrate by [gamma-33P]ATP assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50065999
PNG
(CHEMBL3261390)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)N1CCCCC1
Show InChI InChI=1S/C19H24N6O3S/c1-4-28-16-9-8-14(29(26,27)25-10-6-5-7-11-25)12-15(16)18-20-17-13(2)23-24(3)19(17)22-21-18/h8-9,12H,4-7,10-11H2,1-3H3
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n/an/a>2.50E+4n/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of Abl (unknown origin) using GGEAIYAAPFKK peptide as substrate by [gamma-33P]ATP assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50066004
PNG
(CHEMBL3261394)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)NCCN1CCOCC1
Show InChI InChI=1S/C20H27N7O4S/c1-4-31-17-6-5-15(32(28,29)21-7-8-27-9-11-30-12-10-27)13-16(17)19-22-18-14(2)25-26(3)20(18)24-23-19/h5-6,13,21H,4,7-12H2,1-3H3
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n/an/a>5.00E+4n/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of Abl (unknown origin) using GGEAIYAAPFKK peptide as substrate by [gamma-33P]ATP assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50065990
PNG
(CHEMBL3356722)
Show SMILES CCCc1nn(C)c2nnc(nc12)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C21H29N7O3S/c1-5-7-17-19-21(27(4)25-17)24-23-20(22-19)16-14-15(8-9-18(16)31-6-2)32(29,30)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3
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Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of Abl (unknown origin) using GGEAIYAAPFKK peptide as substrate by [gamma-33P]ATP assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50066003
PNG
(CHEMBL3261393)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)NCCN
Show InChI InChI=1S/C16H21N7O3S/c1-4-26-13-6-5-11(27(24,25)18-8-7-17)9-12(13)15-19-14-10(2)22-23(3)16(14)21-20-15/h5-6,9,18H,4,7-8,17H2,1-3H3
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Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of Abl (unknown origin) using GGEAIYAAPFKK peptide as substrate by [gamma-33P]ATP assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50065991
PNG
(CHEMBL3261387)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C19H25N7O3S/c1-5-29-16-7-6-14(30(27,28)26-10-8-24(3)9-11-26)12-15(16)18-20-17-13(2)23-25(4)19(17)22-21-18/h6-7,12H,5,8-11H2,1-4H3
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n/an/a>5.00E+4n/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of Abl (unknown origin) using GGEAIYAAPFKK peptide as substrate by [gamma-33P]ATP assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50065994
PNG
(CHEMBL3261388)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)N1CCNCC1
Show InChI InChI=1S/C18H23N7O3S/c1-4-28-15-6-5-13(29(26,27)25-9-7-19-8-10-25)11-14(15)17-20-16-12(2)23-24(3)18(16)22-21-17/h5-6,11,19H,4,7-10H2,1-3H3
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Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of Abl (unknown origin) using GGEAIYAAPFKK peptide as substrate by [gamma-33P]ATP assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50066001
PNG
(CHEMBL3261391)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)N1CCCC1
Show InChI InChI=1S/C18H22N6O3S/c1-4-27-15-8-7-13(28(25,26)24-9-5-6-10-24)11-14(15)17-19-16-12(2)22-23(3)18(16)21-20-17/h7-8,11H,4-6,9-10H2,1-3H3
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Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of Abl (unknown origin) using GGEAIYAAPFKK peptide as substrate by [gamma-33P]ATP assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50066006
PNG
(CHEMBL3261395)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)NCCO
Show InChI InChI=1S/C16H20N6O4S/c1-4-26-13-6-5-11(27(24,25)17-7-8-23)9-12(13)15-18-14-10(2)21-22(3)16(14)20-19-15/h5-6,9,17,23H,4,7-8H2,1-3H3
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n/an/a>5.00E+4n/an/an/an/an/an/a



Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of Abl (unknown origin) using GGEAIYAAPFKK peptide as substrate by [gamma-33P]ATP assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50066005
PNG
(CHEMBL3357169)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)N(CC)CC
Show InChI InChI=1S/C18H24N6O3S/c1-6-24(7-2)28(25,26)13-9-10-15(27-8-3)14(11-13)17-19-16-12(4)22-23(5)18(16)21-20-17/h9-11H,6-8H2,1-5H3
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Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of Abl (unknown origin) using GGEAIYAAPFKK peptide as substrate by [gamma-33P]ATP assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50065998
PNG
(CHEMBL3261389)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C18H22N6O4S/c1-4-28-15-6-5-13(29(25,26)24-7-9-27-10-8-24)11-14(15)17-19-16-12(2)22-23(3)18(16)21-20-17/h5-6,11H,4,7-10H2,1-3H3
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Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of Abl (unknown origin) using GGEAIYAAPFKK peptide as substrate by [gamma-33P]ATP assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50065992
PNG
(CHEMBL3401463)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)NC(C)(CO)CO
Show InChI InChI=1S/C18H24N6O5S/c1-5-29-14-7-6-12(30(27,28)23-18(3,9-25)10-26)8-13(14)16-19-15-11(2)22-24(4)17(15)21-20-16/h6-8,23,25-26H,5,9-10H2,1-4H3
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Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of Abl (unknown origin) using GGEAIYAAPFKK peptide as substrate by [gamma-33P]ATP assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50065993
PNG
(CHEMBL3401464)
Show SMILES CCOc1ccc(cc1-c1nnc2n(C)nc(C)c2n1)S(=O)(=O)NC(C)(C)CO
Show InChI InChI=1S/C18H24N6O4S/c1-6-28-14-8-7-12(29(26,27)23-18(3,4)10-25)9-13(14)16-19-15-11(2)22-24(5)17(15)21-20-16/h7-9,23,25H,6,10H2,1-5H3
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Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of Abl (unknown origin) using GGEAIYAAPFKK peptide as substrate by [gamma-33P]ATP assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM7533
PNG
((2R)-2-[[6-(benzylamino)-9-isopropyl-purin-2-yl]am...)
Show SMILES CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1 |r|
Show InChI InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
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Siedlce University of Natural Sciences and Humanities

Curated by ChEMBL


Assay Description
Inhibition of Abl (unknown origin) using GGEAIYAAPFKK peptide as substrate by [gamma-33P]ATP assay


Bioorg Med Chem 23: 1421-9 (2015)


Article DOI: 10.1016/j.bmc.2015.02.026
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
* indicates data uncertainty>20%