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Compile Data Set for Download or QSAR

Found 1655 hits with Last Name = 'liao' and Initial = 'j'   
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 2


(Homo sapiens (Human))
BDBM11422
PNG
(2-(3,4-Dimethoxyphenyl)-3-[(4-morpholinyl)methyl]-...)
Show SMILES COc1ccc(cc1OC)N1C(CN2CCOCC2)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C19H23N3O7S3/c1-27-16-4-3-14(11-17(16)28-2)22-15(12-21-5-7-29-8-6-21)9-13-10-18(31(20,23)24)30-19(13)32(22,25)26/h3-4,9-11H,5-8,12H2,1-2H3,(H2,20,23,24)
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0.0800n/an/an/an/an/an/an/an/a



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11404
PNG
(2H-Thieno[3,2-e]-1,2-thiazine-6-sulfonamide 1,1-di...)
Show SMILES COCCCN(CCOC)CC1=Cc2cc(sc2S(=O)(=O)N1C)S(N)(=O)=O
Show InChI InChI=1S/C15H25N3O6S3/c1-17-13(11-18(6-8-24-3)5-4-7-23-2)9-12-10-14(26(16,19)20)25-15(12)27(17,21)22/h9-10H,4-8,11H2,1-3H3,(H2,16,19,20)
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0.0800 -59.9n/an/an/an/an/a7.437



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50355501
PNG
(INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE ...)
Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/s2
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0.100n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK2 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 m...


J Med Chem 55: 6176-93 (2012)


Article DOI: 10.1021/jm300628c
BindingDB Entry DOI: 10.7270/Q25Q4X6S
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11399
PNG
(2H-Thieno[3,2-e]-1,2-thiazine-6-sulfonamide 1,1-di...)
Show SMILES COCCN(CC=C)CC1=Cc2cc(sc2S(=O)(=O)N1C)S(N)(=O)=O
Show InChI InChI=1S/C14H21N3O5S3/c1-4-5-17(6-7-22-3)10-12-8-11-9-13(24(15,18)19)23-14(11)25(20,21)16(12)2/h4,8-9H,1,5-7,10H2,2-3H3,(H2,15,18,19)
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0.100 -59.4n/an/an/an/an/a7.437



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50434787
PNG
(CHEMBL2386635)
Show SMILES C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1
Show InChI InChI=1/C18H21N5O/c1-11(24)18-22-15-10-21-17-14(7-9-20-17)16(15)23(18)13-4-2-12(3-5-13)6-8-19/h7,9-13,24H,2-6H2,1H3,(H,20,21)/t11-,12-,13-/s2
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0.100n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP


J Med Chem 56: 4764-85 (2013)


Article DOI: 10.1021/jm4004895
BindingDB Entry DOI: 10.7270/Q2CV4K40
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11408
PNG
(1,1-dioxo-3-[(prop-2-yn-1-ylamino)methyl]-2-propyl...)
Show SMILES CCCN1C(CNCC#C)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C13H17N3O4S3/c1-3-5-15-9-11-7-10-8-12(22(14,17)18)21-13(10)23(19,20)16(11)6-4-2/h1,7-8,15H,4-6,9H2,2H3,(H2,14,17,18)
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0.100n/an/an/an/an/an/an/an/a



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11421
PNG
(2-(3-Methoxyphenyl)-3-[(2-hydroxyethylamino)methyl...)
Show SMILES COc1cccc(c1)N1C(CNCCO)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C16H19N3O6S3/c1-25-14-4-2-3-12(9-14)19-13(10-18-5-6-20)7-11-8-15(27(17,21)22)26-16(11)28(19,23)24/h2-4,7-9,18,20H,5-6,10H2,1H3,(H2,17,21,22)
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0.110n/an/an/an/an/an/an/an/a



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11419
PNG
(2-[(4-Methoxyphenyl)methyl]-3-[(4-morpholinyl)meth...)
Show SMILES COc1ccc(CN2C(CN3CCOCC3)=Cc3cc(sc3S2(=O)=O)S(N)(=O)=O)cc1
Show InChI InChI=1S/C19H23N3O6S3/c1-27-17-4-2-14(3-5-17)12-22-16(13-21-6-8-28-9-7-21)10-15-11-18(30(20,23)24)29-19(15)31(22,25)26/h2-5,10-11H,6-9,12-13H2,1H3,(H2,20,23,24)
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0.110n/an/an/an/an/an/an/an/a



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11418
PNG
(2H-Thieno[3,2-e]-1,2-thiazine-6-sulfonamide 1,1-di...)
Show SMILES COCCCN1C(Cn2ccnc2)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C14H18N4O5S3/c1-23-6-2-4-18-12(9-17-5-3-16-10-17)7-11-8-13(25(15,19)20)24-14(11)26(18,21)22/h3,5,7-8,10H,2,4,6,9H2,1H3,(H2,15,19,20)
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0.120n/an/an/an/an/an/an/an/a



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11423
PNG
(2-[(4-Morpholinyl)phenyl]-3-[(4-morpholinyl)methyl...)
Show SMILES NS(=O)(=O)c1cc2C=C(CN3CCOCC3)N(c3ccc(cc3)N3CCOCC3)S(=O)(=O)c2s1
Show InChI InChI=1S/C21H26N4O6S3/c22-33(26,27)20-14-16-13-19(15-23-5-9-30-10-6-23)25(34(28,29)21(16)32-20)18-3-1-17(2-4-18)24-7-11-31-12-8-24/h1-4,13-14H,5-12,15H2,(H2,22,26,27)
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0.120n/an/an/an/an/an/an/an/a



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10885
PNG
((4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-...)
Show SMILES CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/s2
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0.130 -58.7n/an/an/an/an/a7.437



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11407
PNG
(2H-Thieno[3,2-e]-1,2-thiazine-6-sulfonamide 1,1-di...)
Show SMILES CCCN1C(CN(CCOC)CCOC)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C16H27N3O6S3/c1-4-5-19-14(12-18(6-8-24-2)7-9-25-3)10-13-11-15(27(17,20)21)26-16(13)28(19,22)23/h10-11H,4-9,12H2,1-3H3,(H2,17,20,21)
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0.150n/an/an/an/an/an/an/an/a



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11398
PNG
(2H-Thieno[3,2-e]-1,2-thiazine-6-sulfonamide 1,1-di...)
Show SMILES COCCN(C)CC1=Cc2cc(sc2S(=O)(=O)N1C)S(N)(=O)=O
Show InChI InChI=1S/C12H19N3O5S3/c1-14(4-5-20-3)8-10-6-9-7-11(22(13,16)17)21-12(9)23(18,19)15(10)2/h6-7H,4-5,8H2,1-3H3,(H2,13,16,17)
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0.150 -58.3n/an/an/an/an/a7.437



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11390
PNG
(2-(3-Hydroxyphenyl)-3-(4-morpholinylmethyl)-2H-thi...)
Show SMILES NS(=O)(=O)c1cc2C=C(CN3CCOCC3)N(c3cccc(O)c3)S(=O)(=O)c2s1
Show InChI InChI=1S/C17H19N3O6S3/c18-28(22,23)16-9-12-8-14(11-19-4-6-26-7-5-19)20(29(24,25)17(12)27-16)13-2-1-3-15(21)10-13/h1-3,8-10,21H,4-7,11H2,(H2,18,22,23)
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0.150 -58.3n/an/an/an/an/a7.437



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11391
PNG
(2-(3-Methoxyphenyl)-3-[(4-morpholinyl)methyl]-2H-t...)
Show SMILES COc1cccc(c1)N1C(CN2CCOCC2)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C18H21N3O6S3/c1-26-16-4-2-3-14(11-16)21-15(12-20-5-7-27-8-6-20)9-13-10-17(29(19,22)23)28-18(13)30(21,24)25/h2-4,9-11H,5-8,12H2,1H3,(H2,19,22,23)
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0.150 -58.3n/an/an/an/an/a7.437



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11425
PNG
(2-(3-Hydroxyphenyl)-3-[(2-propynylamino)methyl]-2H...)
Show SMILES NS(=O)(=O)c1cc2C=C(CNCC#C)N(c3cccc(O)c3)S(=O)(=O)c2s1
Show InChI InChI=1S/C16H15N3O5S3/c1-2-6-18-10-13-7-11-8-15(26(17,21)22)25-16(11)27(23,24)19(13)12-4-3-5-14(20)9-12/h1,3-5,7-9,18,20H,6,10H2,(H2,17,21,22)
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0.160n/an/an/an/an/an/an/an/a



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11411
PNG
(2H-Thieno[3,2-e]-1,2-thiazine-6-sulfonamide 1,1-di...)
Show SMILES NS(=O)(=O)c1cc2C=C(CN3CCOCC3)N(CC=C)S(=O)(=O)c2s1
Show InChI InChI=1S/C14H19N3O5S3/c1-2-3-17-12(10-16-4-6-22-7-5-16)8-11-9-13(24(15,18)19)23-14(11)25(17,20)21/h2,8-9H,1,3-7,10H2,(H2,15,18,19)
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0.160n/an/an/an/an/an/an/an/a



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50355501
PNG
(INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE ...)
Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/s2
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0.200n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK1 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 m...


J Med Chem 55: 6176-93 (2012)


Article DOI: 10.1021/jm300628c
BindingDB Entry DOI: 10.7270/Q25Q4X6S
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11424
PNG
(2-(3-Hydroxypropyl)-3-(4-morpholinylmethyl)-2H-thi...)
Show SMILES NS(=O)(=O)c1cc2C=C(CN3CCOCC3)N(CCCO)S(=O)(=O)c2s1
Show InChI InChI=1S/C14H21N3O6S3/c15-25(19,20)13-9-11-8-12(10-16-3-6-23-7-4-16)17(2-1-5-18)26(21,22)14(11)24-13/h8-9,18H,1-7,10H2,(H2,15,19,20)
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0.200n/an/an/an/an/an/an/an/a



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11400
PNG
(2-Ethyl-3-[(4-morpholinyl)methyl]-2H-thieno[3,2-e]...)
Show SMILES CCN1C(CN2CCOCC2)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C13H19N3O5S3/c1-2-16-11(9-15-3-5-21-6-4-15)7-10-8-12(23(14,17)18)22-13(10)24(16,19)20/h7-8H,2-6,9H2,1H3,(H2,14,17,18)
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0.210 -57.5n/an/an/an/an/a7.437



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11426
PNG
(2-Methyl-3-(4-morpholinylmethyl)-2H-thieno[2,3-e]-...)
Show SMILES CN1C(CN2CCOCC2)=Cc2sc(cc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C12H17N3O5S3/c1-14-9(8-15-2-4-20-5-3-15)6-10-11(23(14,18)19)7-12(21-10)22(13,16)17/h6-7H,2-5,8H2,1H3,(H2,13,16,17)
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0.210n/an/an/an/an/an/an/an/a



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11415
PNG
(2-(2-Methoxyethyl)-3-[[bis(2-methoxyethyl)amino]me...)
Show SMILES COCCN(CCOC)CC1=Cc2cc(sc2S(=O)(=O)N1CCOC)S(N)(=O)=O
Show InChI InChI=1S/C16H27N3O7S3/c1-24-7-4-18(5-8-25-2)12-14-10-13-11-15(28(17,20)21)27-16(13)29(22,23)19(14)6-9-26-3/h10-11H,4-9,12H2,1-3H3,(H2,17,20,21)
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0.210n/an/an/an/an/an/an/an/a



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11401
PNG
(2-Ethyl-3-[[bis(2-methoxyethyl)amino]methyl]-2H-th...)
Show SMILES CCN1C(CN(CCOC)CCOC)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C15H25N3O6S3/c1-4-18-13(11-17(5-7-23-2)6-8-24-3)9-12-10-14(26(16,19)20)25-15(12)27(18,21)22/h9-10H,4-8,11H2,1-3H3,(H2,16,19,20)
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0.210 -57.5n/an/an/an/an/a7.437



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11414
PNG
(2-(2-Methoxyethyl)-3-[(4-morpholinyl)methyl]-2H-th...)
Show SMILES COCCN1C(CN2CCOCC2)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C14H21N3O6S3/c1-22-5-4-17-12(10-16-2-6-23-7-3-16)8-11-9-13(25(15,18)19)24-14(11)26(17,20)21/h8-9H,2-7,10H2,1H3,(H2,15,18,19)
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0.220n/an/an/an/an/an/an/an/a



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11403
PNG
(2-[(2E)-4-(morpholin-4-yl)but-2-en-1-yl]-1,1-dioxo...)
Show SMILES NS(=O)(=O)c1cc2C=CN(C\C=C\CN3CCOCC3)S(=O)(=O)c2s1
Show InChI InChI=1S/C14H19N3O5S3/c15-24(18,19)13-11-12-3-6-17(25(20,21)14(12)23-13)5-2-1-4-16-7-9-22-10-8-16/h1-3,6,11H,4-5,7-10H2,(H2,15,18,19)/b2-1+
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0.240 -57.1n/an/an/an/an/a7.437



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11395
PNG
(2-[2-(4-acetylpiperazin-1-yl)ethyl]-1,1-dioxo-2H-1...)
Show SMILES CC(=O)N1CCN(CCN2C=Cc3cc(sc3S2(=O)=O)S(N)(=O)=O)CC1
Show InChI InChI=1S/C14H20N4O5S3/c1-11(19)17-7-4-16(5-8-17)6-9-18-3-2-12-10-13(25(15,20)21)24-14(12)26(18,22)23/h2-3,10H,4-9H2,1H3,(H2,15,20,21)
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0.25 -57.0n/an/an/an/an/a7.437



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11416
PNG
(2-(3-Methoxypropyl)-3-[(4-morpholinyl)methyl]-2H-t...)
Show SMILES COCCCN1C(CN2CCOCC2)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C15H23N3O6S3/c1-23-6-2-3-18-13(11-17-4-7-24-8-5-17)9-12-10-14(26(16,19)20)25-15(12)27(18,21)22/h9-10H,2-8,11H2,1H3,(H2,16,19,20)
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0.25n/an/an/an/an/an/an/an/a



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11397
PNG
(2-Methyl-3-(4-morpholinylmethyl)-2H-thieno[3,2-e]-...)
Show SMILES CN1C(CN2CCOCC2)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C12H17N3O5S3/c1-14-10(8-15-2-4-20-5-3-15)6-9-7-11(22(13,16)17)21-12(9)23(14,18)19/h6-7H,2-5,8H2,1H3,(H2,13,16,17)
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0.260 -56.9n/an/an/an/an/a7.437



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11417
PNG
(2H-Thieno[3,2-e]-1,2-thiazine-6-sulfonamide 1,1-di...)
Show SMILES COCCCN1C(CNC2CC2)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C14H21N3O5S3/c1-22-6-2-5-17-12(9-16-11-3-4-11)7-10-8-13(24(15,18)19)23-14(10)25(17,20)21/h7-8,11,16H,2-6,9H2,1H3,(H2,15,18,19)
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0.260n/an/an/an/an/an/an/an/a



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11406
PNG
(2H-Thieno[3,2-e]-1,2-thiazine-6-sulfonamide 1,1-di...)
Show SMILES CCCN1C(CN2CCOCC2)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C14H21N3O5S3/c1-2-3-17-12(10-16-4-6-22-7-5-16)8-11-9-13(24(15,18)19)23-14(11)25(17,20)21/h8-9H,2-7,10H2,1H3,(H2,15,18,19)
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0.270n/an/an/an/an/an/an/an/a



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11412
PNG
(2-(cyclopropylmethyl)-3-(morpholin-4-ylmethyl)-1,1...)
Show SMILES NS(=O)(=O)c1cc2C=C(CN3CCOCC3)N(CC3CC3)S(=O)(=O)c2s1
Show InChI InChI=1S/C15H21N3O5S3/c16-25(19,20)14-8-12-7-13(10-17-3-5-23-6-4-17)18(9-11-1-2-11)26(21,22)15(12)24-14/h7-8,11H,1-6,9-10H2,(H2,16,19,20)
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0.300n/an/an/an/an/an/an/an/a



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50434786
PNG
(CHEMBL2386636)
Show SMILES C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CCC#N)CC1
Show InChI InChI=1/C19H23N5O/c1-12(25)19-23-16-11-22-18-15(8-10-21-18)17(16)24(19)14-6-4-13(5-7-14)3-2-9-20/h8,10-14,25H,2-7H2,1H3,(H,21,22)/t12-,13-,14-/s2
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0.300n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP


J Med Chem 56: 4764-85 (2013)


Article DOI: 10.1021/jm4004895
BindingDB Entry DOI: 10.7270/Q2CV4K40
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11413
PNG
(2-Cyclohexyl-3-[(4-morpholinyl)methyl]-2H-thieno[3...)
Show SMILES NS(=O)(=O)c1cc2C=C(CN3CCOCC3)N(C3CCCCC3)S(=O)(=O)c2s1
Show InChI InChI=1S/C17H25N3O5S3/c18-27(21,22)16-11-13-10-15(12-19-6-8-25-9-7-19)20(14-4-2-1-3-5-14)28(23,24)17(13)26-16/h10-11,14H,1-9,12H2,(H2,18,21,22)
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0.310n/an/an/an/an/an/an/an/a



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11394
PNG
(2-[2-(4-Morpholinyl)ethyl]-2H-thieno[3,2-e]-1,2-th...)
Show SMILES NS(=O)(=O)c1cc2C=CN(CCN3CCOCC3)S(=O)(=O)c2s1
Show InChI InChI=1S/C12H17N3O5S3/c13-22(16,17)11-9-10-1-2-15(23(18,19)12(10)21-11)4-3-14-5-7-20-8-6-14/h1-2,9H,3-8H2,(H2,13,16,17)
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0.320 -56.4n/an/an/an/an/a7.437



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11405
PNG
(2-Ethyl-3-[[bis(2-hydroxyethyl)amino]methyl]-2H-th...)
Show SMILES CCN1C(CN(CCO)CCO)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C13H21N3O6S3/c1-2-16-11(9-15(3-5-17)4-6-18)7-10-8-12(24(14,19)20)23-13(10)25(16,21)22/h7-8,17-18H,2-6,9H2,1H3,(H2,14,19,20)
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0.330n/an/an/an/an/an/an/an/a



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11409
PNG
(2-(1-Methylethyl)-3-[(4-morpholinyl)methyl]-2H-thi...)
Show SMILES CC(C)N1C(CN2CCOCC2)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C14H21N3O5S3/c1-10(2)17-12(9-16-3-5-22-6-4-16)7-11-8-13(24(15,18)19)23-14(11)25(17,20)21/h7-8,10H,3-6,9H2,1-2H3,(H2,15,18,19)
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0.330n/an/an/an/an/an/an/an/a



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11393
PNG
(2-[2-[Bis(2-methoxyethyl)amino]ethyl]-2H-thieno[3,...)
Show SMILES COCCN(CCOC)CCN1C=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C14H23N3O6S3/c1-22-9-7-16(8-10-23-2)5-6-17-4-3-12-11-13(25(15,18)19)24-14(12)26(17,20)21/h3-4,11H,5-10H2,1-2H3,(H2,15,18,19)
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0.340 -56.2n/an/an/an/an/a7.437



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N
Show InChI InChI=1/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/s2
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0.400n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin) using Leu-Pro-Leu-Asp-Lys-Asp-Tyr-Tyr-Val-Val-Arg as substrate after 30 mins in presence of ATP


J Med Chem 56: 4764-85 (2013)


Article DOI: 10.1021/jm4004895
BindingDB Entry DOI: 10.7270/Q2CV4K40
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11410
PNG
(1,1-dioxo-3-[(prop-2-yn-1-ylamino)methyl]-2-(propa...)
Show SMILES CC(C)N1C(CNCC#C)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C13H17N3O4S3/c1-4-5-15-8-11-6-10-7-12(22(14,17)18)21-13(10)23(19,20)16(11)9(2)3/h1,6-7,9,15H,5,8H2,2-3H3,(H2,14,17,18)
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0.470n/an/an/an/an/an/an/an/a



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50355501
PNG
(INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE ...)
Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/s2
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0.5n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of TYK2 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 m...


J Med Chem 55: 6176-93 (2012)


Article DOI: 10.1021/jm300628c
BindingDB Entry DOI: 10.7270/Q25Q4X6S
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10884
PNG
((2S,4S)-4-(ethylamino)-2-methyl-1,1-dioxo-2H,3H,4H...)
Show SMILES CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/s2
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0.510n/an/an/an/an/an/an/an/a



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11396
PNG
(1,1-dioxo-2-[2-(propylamino)ethyl]-2H-1,7,2-thieno...)
Show SMILES CCCNCCN1C=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C11H17N3O4S3/c1-2-4-13-5-7-14-6-3-9-8-10(20(12,15)16)19-11(9)21(14,17)18/h3,6,8,13H,2,4-5,7H2,1H3,(H2,12,15,16)
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0.520 -55.1n/an/an/an/an/a7.437



Alcon Research, Ltd.



Assay Description
Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...


Bioorg Med Chem 8: 957-75 (2000)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q23B5XC0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N
Show InChI InChI=1/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/s2
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0.700n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP


J Med Chem 56: 4764-85 (2013)


Article DOI: 10.1021/jm4004895
BindingDB Entry DOI: 10.7270/Q2CV4K40
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N
Show InChI InChI=1/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/s2
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0.700n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK2 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP


J Med Chem 56: 4764-85 (2013)


Article DOI: 10.1021/jm4004895
BindingDB Entry DOI: 10.7270/Q2CV4K40
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50434793
PNG
(CHEMBL2386629)
Show SMILES C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](CC1)NCC(F)(F)F
Show InChI InChI=1/C18H22F3N5O/c1-10(27)17-25-14-8-23-16-13(6-7-22-16)15(14)26(17)12-4-2-11(3-5-12)24-9-18(19,20)21/h6-8,10-12,24,27H,2-5,9H2,1H3,(H,22,23)/t10-,11-,12-/s2
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0.800n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP


J Med Chem 56: 4764-85 (2013)


Article DOI: 10.1021/jm4004895
BindingDB Entry DOI: 10.7270/Q2CV4K40
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50434782
PNG
(CHEMBL2386640)
Show SMILES C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1
Show InChI InChI=1/C16H20N4O/c1-10(21)16-19-13-9-18-15-12(7-8-17-15)14(13)20(16)11-5-3-2-4-6-11/h7-11,21H,2-6H2,1H3,(H,17,18)/t10-/s2
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0.800n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP


J Med Chem 56: 4764-85 (2013)


Article DOI: 10.1021/jm4004895
BindingDB Entry DOI: 10.7270/Q2CV4K40
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50393757
PNG
(CHEMBL2159143)
Show SMILES Cc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1
Show InChI InChI=1S/C17H20N6/c1-12-21-15-11-20-17-14(3-7-19-17)16(15)23(12)13-4-9-22(10-5-13)8-2-6-18/h3,7,11,13H,2,4-5,8-10H2,1H3,(H,19,20)
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0.900n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK1 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 m...


J Med Chem 55: 6176-93 (2012)


Article DOI: 10.1021/jm300628c
BindingDB Entry DOI: 10.7270/Q25Q4X6S
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50434788
PNG
(CHEMBL2386634)
Show SMILES C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@@H]1CC[C@@H](CC1)C#N
Show InChI InChI=1/C17H19N5O/c1-10(23)17-21-14-9-20-16-13(6-7-19-16)15(14)22(17)12-4-2-11(8-18)3-5-12/h6-7,9-12,23H,2-5H2,1H3,(H,19,20)/t10-,11-,12+/s2
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0.900n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP


J Med Chem 56: 4764-85 (2013)


Article DOI: 10.1021/jm4004895
BindingDB Entry DOI: 10.7270/Q2CV4K40
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50434785
PNG
(CHEMBL2386637)
Show SMILES OCc1nc2cnc3[nH]ccc3c2n1C1CCCCC1
Show InChI InChI=1S/C15H18N4O/c20-9-13-18-12-8-17-15-11(6-7-16-15)14(12)19(13)10-4-2-1-3-5-10/h6-8,10,20H,1-5,9H2,(H,16,17)
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1.10n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP


J Med Chem 56: 4764-85 (2013)


Article DOI: 10.1021/jm4004895
BindingDB Entry DOI: 10.7270/Q2CV4K40
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50434792
PNG
(CHEMBL2386630)
Show SMILES C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](CC1)NCC(F)F
Show InChI InChI=1/C18H23F2N5O/c1-10(26)18-24-14-8-23-17-13(6-7-21-17)16(14)25(18)12-4-2-11(3-5-12)22-9-15(19)20/h6-8,10-12,15,22,26H,2-5,9H2,1H3,(H,21,23)/t10-,11-,12-/s2
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1.10n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP


J Med Chem 56: 4764-85 (2013)


Article DOI: 10.1021/jm4004895
BindingDB Entry DOI: 10.7270/Q2CV4K40
More data for this
Ligand-Target Pair
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