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Compile Data Set for Download or QSAR

Found 226 hits from Anadolu University   
Target/Host
(Institution)
LigandTarget/Host
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
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50252992
PNG
(CHEMBL4100496)
Show SMILES Clc1ccc(cc1)-c1ccc(\C=N\NC(=O)CSc2nnc(Nc3ccccc3)s2)o1
Show InChI InChI=1S/C21H16ClN5O2S2/c22-15-8-6-14(7-9-15)18-11-10-17(29-18)12-23-25-19(28)13-30-21-27-26-20(31-21)24-16-4-2-1-3-5-16/h1-12H,13H2,(H,24,26)(H,25,28)/b23-12+
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0.120n/an/an/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Competitive inhibition of carbonic anhydrase-1 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by Lineweave...


Bioorg Med Chem 25: 3547-3554 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50252993
PNG
(CHEMBL4073678)
Show SMILES [O-][N+](=O)c1ccccc1-c1ccc(\C=N\NC(=O)CSc2nnc(Nc3ccccc3)s2)o1
Show InChI InChI=1S/C21H16N6O4S2/c28-19(13-32-21-26-25-20(33-21)23-14-6-2-1-3-7-14)24-22-12-15-10-11-18(31-15)16-8-4-5-9-17(16)27(29)30/h1-12H,13H2,(H,23,25)(H,24,28)/b22-12+
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0.120n/an/an/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of carbonic anhydrase-1 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by Linew...


Bioorg Med Chem 25: 3547-3554 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50252992
PNG
(CHEMBL4100496)
Show SMILES Clc1ccc(cc1)-c1ccc(\C=N\NC(=O)CSc2nnc(Nc3ccccc3)s2)o1
Show InChI InChI=1S/C21H16ClN5O2S2/c22-15-8-6-14(7-9-15)18-11-10-17(29-18)12-23-25-19(28)13-30-21-27-26-20(31-21)24-16-4-2-1-3-5-16/h1-12H,13H2,(H,24,26)(H,25,28)/b23-12+
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0.270n/an/an/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of carbonic anhydrase-2 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by bromine thymol blue i...


Bioorg Med Chem 25: 3547-3554 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50252996
PNG
(CHEMBL4097972)
Show SMILES Clc1ccc(-c2ccc(\C=N\NC(=O)CSc3nnc(Nc4ccccc4)s3)o2)c(Cl)c1
Show InChI InChI=1S/C21H15Cl2N5O2S2/c22-13-6-8-16(17(23)10-13)18-9-7-15(30-18)11-24-26-19(29)12-31-21-28-27-20(32-21)25-14-4-2-1-3-5-14/h1-11H,12H2,(H,25,27)(H,26,29)/b24-11+
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0.370n/an/an/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Competitive inhibition of carbonic anhydrase-1 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by Lineweave...


Bioorg Med Chem 25: 3547-3554 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50252991
PNG
(CHEMBL4064130)
Show SMILES Clc1cccc(c1)-c1ccc(\C=N\NC(=O)CSc2nnc(Nc3ccccc3)s2)o1
Show InChI InChI=1S/C21H16ClN5O2S2/c22-15-6-4-5-14(11-15)18-10-9-17(29-18)12-23-25-19(28)13-30-21-27-26-20(31-21)24-16-7-2-1-3-8-16/h1-12H,13H2,(H,24,26)(H,25,28)/b23-12+
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0.610n/an/an/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Competitive inhibition of carbonic anhydrase-1 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by Lineweave...


Bioorg Med Chem 25: 3547-3554 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50252994
PNG
(CHEMBL4082551)
Show SMILES [O-][N+](=O)c1ccc(cc1)-c1ccc(\C=N\NC(=O)CSc2nnc(Nc3ccccc3)s2)o1
Show InChI InChI=1S/C21H16N6O4S2/c28-19(13-32-21-26-25-20(33-21)23-15-4-2-1-3-5-15)24-22-12-17-10-11-18(31-17)14-6-8-16(9-7-14)27(29)30/h1-12H,13H2,(H,23,25)(H,24,28)/b22-12+
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0.630n/an/an/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of carbonic anhydrase-1 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by Linew...


Bioorg Med Chem 25: 3547-3554 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50252998
PNG
(CHEMBL4105008)
Show SMILES Clc1ccccc1-c1ccc(\C=N\NC(=O)CSc2nnc(Nc3ccccc3)s2)o1
Show InChI InChI=1S/C21H16ClN5O2S2/c22-17-9-5-4-8-16(17)18-11-10-15(29-18)12-23-25-19(28)13-30-21-27-26-20(31-21)24-14-6-2-1-3-7-14/h1-12H,13H2,(H,24,26)(H,25,28)/b23-12+
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0.640n/an/an/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Competitive inhibition of carbonic anhydrase-2 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by Lineweave...


Bioorg Med Chem 25: 3547-3554 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50252996
PNG
(CHEMBL4097972)
Show SMILES Clc1ccc(-c2ccc(\C=N\NC(=O)CSc3nnc(Nc4ccccc4)s3)o2)c(Cl)c1
Show InChI InChI=1S/C21H15Cl2N5O2S2/c22-13-6-8-16(17(23)10-13)18-9-7-15(30-18)11-24-26-19(29)12-31-21-28-27-20(32-21)25-14-4-2-1-3-5-14/h1-11H,12H2,(H,25,27)(H,26,29)/b24-11+
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0.660n/an/an/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Competitive inhibition of carbonic anhydrase-2 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by Lineweave...


Bioorg Med Chem 25: 3547-3554 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50253004
PNG
(CHEMBL4072122)
Show SMILES [O-][N+](=O)c1cccc(c1)-c1ccc(\C=N\NC(=O)CSc2nnc(Nc3ccccc3)s2)o1
Show InChI InChI=1S/C21H16N6O4S2/c28-19(13-32-21-26-25-20(33-21)23-15-6-2-1-3-7-15)24-22-12-17-9-10-18(31-17)14-5-4-8-16(11-14)27(29)30/h1-12H,13H2,(H,23,25)(H,24,28)/b22-12+
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0.660n/an/an/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of carbonic anhydrase-2 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by Linew...


Bioorg Med Chem 25: 3547-3554 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50253005
PNG
(CHEMBL4076887)
Show SMILES Clc1ccc(cc1Cl)-c1ccc(\C=N\NC(=O)CSc2nnc(Nc3ccccc3)s2)o1
Show InChI InChI=1S/C21H15Cl2N5O2S2/c22-16-8-6-13(10-17(16)23)18-9-7-15(30-18)11-24-26-19(29)12-31-21-28-27-20(32-21)25-14-4-2-1-3-5-14/h1-11H,12H2,(H,25,27)(H,26,29)/b24-11+
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0.690n/an/an/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of carbonic anhydrase-2 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by bromine thymol blue i...


Bioorg Med Chem 25: 3547-3554 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50252991
PNG
(CHEMBL4064130)
Show SMILES Clc1cccc(c1)-c1ccc(\C=N\NC(=O)CSc2nnc(Nc3ccccc3)s2)o1
Show InChI InChI=1S/C21H16ClN5O2S2/c22-15-6-4-5-14(11-15)18-10-9-17(29-18)12-23-25-19(28)13-30-21-27-26-20(31-21)24-16-7-2-1-3-8-16/h1-12H,13H2,(H,24,26)(H,25,28)/b23-12+
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0.770n/an/an/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Competitive inhibition of carbonic anhydrase-1 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by Lineweave...


Bioorg Med Chem 25: 3547-3554 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50252993
PNG
(CHEMBL4073678)
Show SMILES [O-][N+](=O)c1ccccc1-c1ccc(\C=N\NC(=O)CSc2nnc(Nc3ccccc3)s2)o1
Show InChI InChI=1S/C21H16N6O4S2/c28-19(13-32-21-26-25-20(33-21)23-14-6-2-1-3-7-14)24-22-12-15-10-11-18(31-15)16-8-4-5-9-17(16)27(29)30/h1-12H,13H2,(H,23,25)(H,24,28)/b22-12+
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0.880n/an/an/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of carbonic anhydrase-2 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by Linew...


Bioorg Med Chem 25: 3547-3554 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50253004
PNG
(CHEMBL4072122)
Show SMILES [O-][N+](=O)c1cccc(c1)-c1ccc(\C=N\NC(=O)CSc2nnc(Nc3ccccc3)s2)o1
Show InChI InChI=1S/C21H16N6O4S2/c28-19(13-32-21-26-25-20(33-21)23-15-6-2-1-3-7-15)24-22-12-17-9-10-18(31-17)14-5-4-8-16(11-14)27(29)30/h1-12H,13H2,(H,23,25)(H,24,28)/b22-12+
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0.900n/an/an/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Competitive inhibition of carbonic anhydrase-1 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by Lineweave...


Bioorg Med Chem 25: 3547-3554 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50252997
PNG
(CHEMBL4098116)
Show SMILES [O-][N+](=O)c1cc(Cl)ccc1-c1ccc(\C=N\NC(=O)CSc2nnc(Nc3ccccc3)s2)o1
Show InChI InChI=1S/C21H15ClN6O4S2/c22-13-6-8-16(17(10-13)28(30)31)18-9-7-15(32-18)11-23-25-19(29)12-33-21-27-26-20(34-21)24-14-4-2-1-3-5-14/h1-11H,12H2,(H,24,26)(H,25,29)/b23-11+
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0.900n/an/an/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of carbonic anhydrase-1 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by bromine thymol blue i...


Bioorg Med Chem 25: 3547-3554 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50252998
PNG
(CHEMBL4105008)
Show SMILES Clc1ccccc1-c1ccc(\C=N\NC(=O)CSc2nnc(Nc3ccccc3)s2)o1
Show InChI InChI=1S/C21H16ClN5O2S2/c22-17-9-5-4-8-16(17)18-11-10-15(29-18)12-23-25-19(28)13-30-21-27-26-20(31-21)24-14-6-2-1-3-7-14/h1-12H,13H2,(H,24,26)(H,25,28)/b23-12+
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1.10n/an/an/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of carbonic anhydrase-1 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by bromine thymol blue i...


Bioorg Med Chem 25: 3547-3554 (2017)

More data for this
Ligand-Target Pair
Amine oxidase (flavin-containing) A


(Homo sapiens (Human))
BDBM50289513
PNG
(CHEMBL4169527)
Show SMILES Fc1ccc(-c2csc(N\N=C\c3ccc(cc3)N3CCOCC3)n2)c(F)c1
Show InChI InChI=1S/C20H18F2N4OS/c21-15-3-6-17(18(22)11-15)19-13-28-20(24-19)25-23-12-14-1-4-16(5-2-14)26-7-9-27-10-8-26/h1-6,11-13H,7-10H2,(H,24,25)/b23-12+
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4.40n/an/an/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Reversible-competitive inhibition of human MAO-A using varying levels of tyramine as substrate after 30 mins by Lineweaver-Burk plot


Eur J Med Chem 144: 68-81 (2018)

More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50252995
PNG
(CHEMBL4075535)
Show SMILES Brc1ccc(cc1)-c1ccc(\C=N\NC(=O)CSc2nnc(Nc3ccccc3)s2)o1
Show InChI InChI=1S/C21H16BrN5O2S2/c22-15-8-6-14(7-9-15)18-11-10-17(29-18)12-23-25-19(28)13-30-21-27-26-20(31-21)24-16-4-2-1-3-5-16/h1-12H,13H2,(H,24,26)(H,25,28)/b23-12+
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5.10n/an/an/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Competitive inhibition of carbonic anhydrase-2 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by Lineweave...


Bioorg Med Chem 25: 3547-3554 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50252995
PNG
(CHEMBL4075535)
Show SMILES Brc1ccc(cc1)-c1ccc(\C=N\NC(=O)CSc2nnc(Nc3ccccc3)s2)o1
Show InChI InChI=1S/C21H16BrN5O2S2/c22-15-8-6-14(7-9-15)18-11-10-17(29-18)12-23-25-19(28)13-30-21-27-26-20(31-21)24-16-4-2-1-3-5-16/h1-12H,13H2,(H,24,26)(H,25,28)/b23-12+
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6.20n/an/an/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of carbonic anhydrase-2 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by bromine thymol blue i...


Bioorg Med Chem 25: 3547-3554 (2017)

More data for this
Ligand-Target Pair
Amine oxidase (flavin-containing) A


(Homo sapiens (Human))
BDBM50289515
PNG
(CHEMBL4172923)
Show SMILES Fc1ccc(cc1)-c1csc(N\N=C\c2ccc(cc2)N2CCOCC2)n1
Show InChI InChI=1S/C20H19FN4OS/c21-17-5-3-16(4-6-17)19-14-27-20(23-19)24-22-13-15-1-7-18(8-2-15)25-9-11-26-12-10-25/h1-8,13-14H,9-12H2,(H,23,24)/b22-13+
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6.60n/an/an/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Reversible-competitive inhibition of human MAO-A using varying levels of tyramine as substrate after 30 mins by Lineweaver-Burk plot


Eur J Med Chem 144: 68-81 (2018)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(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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8.90n/an/an/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of carbonic anhydrase-1 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by bromine thymol blue i...


Bioorg Med Chem 25: 3547-3554 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrases; II & IX


(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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11n/an/an/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of carbonic anhydrase-2 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by bromine thymol blue i...


Bioorg Med Chem 25: 3547-3554 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50200768
PNG
(CHEMBL3893120)
Show SMILES COc1cc2nc(NC(=O)CN3CCN(CCN(C)C)CC3)sc2cc1OC
Show InChI InChI=1S/C19H29N5O3S/c1-22(2)5-6-23-7-9-24(10-8-23)13-18(25)21-19-20-14-11-15(26-3)16(27-4)12-17(14)28-19/h11-12H,5-10,13H2,1-4H3,(H,20,21,25)
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110n/an/an/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Mixed-type inhibition of electric eel AChE preincubated for 15 mins followed by acetylthiocholine iodide substrate addition measured for 5 mins by Li...


Bioorg Med Chem Lett 26: 5387-5394 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.041
BindingDB Entry DOI: 10.7270/Q21838GD
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50256449
PNG
(CHEMBL4068302)
Show SMILES O=C(N\N=C\c1cccnc1)c1ccc(cc1)-c1nc2ccccc2n1CC#C
Show InChI InChI=1S/C23H17N5O/c1-2-14-28-21-8-4-3-7-20(21)26-22(28)18-9-11-19(12-10-18)23(29)27-25-16-17-6-5-13-24-15-17/h1,3-13,15-16H,14H2,(H,27,29)/b25-16+
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150n/an/an/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate pretreated for 10 mins followed by substrate ...


Eur J Med Chem 131: 92-106 (2017)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50200752
PNG
(CHEMBL3947863)
Show SMILES COc1cc2nc(NC(=O)CN3CCN(CCCN(C)C)CC3)sc2cc1OC
Show InChI InChI=1S/C20H31N5O3S/c1-23(2)6-5-7-24-8-10-25(11-9-24)14-19(26)22-20-21-15-12-16(27-3)17(28-4)13-18(15)29-20/h12-13H,5-11,14H2,1-4H3,(H,21,22,26)
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250n/an/an/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Mixed-type inhibition of electric eel AChE preincubated for 15 mins followed by acetylthiocholine iodide substrate addition measured for 5 mins by Li...


Bioorg Med Chem Lett 26: 5387-5394 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.041
BindingDB Entry DOI: 10.7270/Q21838GD
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50252992
PNG
(CHEMBL4100496)
Show SMILES Clc1ccc(cc1)-c1ccc(\C=N\NC(=O)CSc2nnc(Nc3ccccc3)s2)o1
Show InChI InChI=1S/C21H16ClN5O2S2/c22-15-8-6-14(7-9-15)18-11-10-17(29-18)12-23-25-19(28)13-30-21-27-26-20(31-21)24-16-4-2-1-3-5-16/h1-12H,13H2,(H,24,26)(H,25,28)/b23-12+
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n/an/a 0.140n/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of carbonic anhydrase-1 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by bromine thymol blue i...


Bioorg Med Chem 25: 3547-3554 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50252998
PNG
(CHEMBL4105008)
Show SMILES Clc1ccccc1-c1ccc(\C=N\NC(=O)CSc2nnc(Nc3ccccc3)s2)o1
Show InChI InChI=1S/C21H16ClN5O2S2/c22-17-9-5-4-8-16(17)18-11-10-15(29-18)12-23-25-19(28)13-30-21-27-26-20(31-21)24-14-6-2-1-3-7-14/h1-12H,13H2,(H,24,26)(H,25,28)/b23-12+
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n/an/a 0.150n/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of carbonic anhydrase-2 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by bromine thymol blue i...


Bioorg Med Chem 25: 3547-3554 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50252992
PNG
(CHEMBL4100496)
Show SMILES Clc1ccc(cc1)-c1ccc(\C=N\NC(=O)CSc2nnc(Nc3ccccc3)s2)o1
Show InChI InChI=1S/C21H16ClN5O2S2/c22-15-8-6-14(7-9-15)18-11-10-17(29-18)12-23-25-19(28)13-30-21-27-26-20(31-21)24-16-4-2-1-3-5-16/h1-12H,13H2,(H,24,26)(H,25,28)/b23-12+
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n/an/a 0.190n/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of carbonic anhydrase-2 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by bromine thymol blue i...


Bioorg Med Chem 25: 3547-3554 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50252993
PNG
(CHEMBL4073678)
Show SMILES [O-][N+](=O)c1ccccc1-c1ccc(\C=N\NC(=O)CSc2nnc(Nc3ccccc3)s2)o1
Show InChI InChI=1S/C21H16N6O4S2/c28-19(13-32-21-26-25-20(33-21)23-14-6-2-1-3-7-14)24-22-12-15-10-11-18(31-15)16-8-4-5-9-17(16)27(29)30/h1-12H,13H2,(H,23,25)(H,24,28)/b22-12+
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n/an/a 0.210n/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of PAK4 (unknown origin)


Bioorg Med Chem 25: 3547-3554 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50252997
PNG
(CHEMBL4098116)
Show SMILES [O-][N+](=O)c1cc(Cl)ccc1-c1ccc(\C=N\NC(=O)CSc2nnc(Nc3ccccc3)s2)o1
Show InChI InChI=1S/C21H15ClN6O4S2/c22-13-6-8-16(17(10-13)28(30)31)18-9-7-15(32-18)11-23-25-19(29)12-33-21-27-26-20(34-21)24-14-4-2-1-3-5-14/h1-11H,12H2,(H,24,26)(H,25,29)/b23-11+
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n/an/a 0.280n/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of carbonic anhydrase-1 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by bromine thymol blue i...


Bioorg Med Chem 25: 3547-3554 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50258992
PNG
(CHEMBL4081323)
Show SMILES O=C(CSC(=S)NN1CCOCC1)NCc1ccc2OCOc2c1
Show InChI InChI=1S/C15H19N3O4S2/c19-14(9-24-15(23)17-18-3-5-20-6-4-18)16-8-11-1-2-12-13(7-11)22-10-21-12/h1-2,7H,3-6,8-10H2,(H,16,19)(H,17,23)
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n/an/a 0.287n/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte carbonic anhydrase-2


Eur J Med Chem 125: 190-196 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50258998
PNG
(CHEMBL4099344)
Show SMILES O=C(CSC(=S)NN1CCSCC1)NCc1ccc2OCOc2c1
Show InChI InChI=1S/C15H19N3O3S3/c19-14(9-24-15(22)17-18-3-5-23-6-4-18)16-8-11-1-2-12-13(7-11)21-10-20-12/h1-2,7H,3-6,8-10H2,(H,16,19)(H,17,22)
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n/an/a 0.288n/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte carbonic anhydrase-1


Eur J Med Chem 125: 190-196 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50252996
PNG
(CHEMBL4097972)
Show SMILES Clc1ccc(-c2ccc(\C=N\NC(=O)CSc3nnc(Nc4ccccc4)s3)o2)c(Cl)c1
Show InChI InChI=1S/C21H15Cl2N5O2S2/c22-13-6-8-16(17(23)10-13)18-9-7-15(30-18)11-24-26-19(29)12-31-21-28-27-20(32-21)25-14-4-2-1-3-5-14/h1-11H,12H2,(H,25,27)(H,26,29)/b24-11+
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n/an/a 0.290n/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of carbonic anhydrase-1 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by bromine thymol blue i...


Bioorg Med Chem 25: 3547-3554 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50252994
PNG
(CHEMBL4082551)
Show SMILES [O-][N+](=O)c1ccc(cc1)-c1ccc(\C=N\NC(=O)CSc2nnc(Nc3ccccc3)s2)o1
Show InChI InChI=1S/C21H16N6O4S2/c28-19(13-32-21-26-25-20(33-21)23-15-4-2-1-3-5-15)24-22-12-17-10-11-18(31-17)14-6-8-16(9-7-14)27(29)30/h1-12H,13H2,(H,23,25)(H,24,28)/b22-12+
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n/an/a 0.290n/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of carbonic anhydrase-2 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by bromine thymol blue i...


Bioorg Med Chem 25: 3547-3554 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50258998
PNG
(CHEMBL4099344)
Show SMILES O=C(CSC(=S)NN1CCSCC1)NCc1ccc2OCOc2c1
Show InChI InChI=1S/C15H19N3O3S3/c19-14(9-24-15(22)17-18-3-5-23-6-4-18)16-8-11-1-2-12-13(7-11)21-10-20-12/h1-2,7H,3-6,8-10H2,(H,16,19)(H,17,22)
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n/an/a 0.338n/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte carbonic anhydrase-2


Eur J Med Chem 125: 190-196 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50252993
PNG
(CHEMBL4073678)
Show SMILES [O-][N+](=O)c1ccccc1-c1ccc(\C=N\NC(=O)CSc2nnc(Nc3ccccc3)s2)o1
Show InChI InChI=1S/C21H16N6O4S2/c28-19(13-32-21-26-25-20(33-21)23-14-6-2-1-3-7-14)24-22-12-15-10-11-18(31-15)16-8-4-5-9-17(16)27(29)30/h1-12H,13H2,(H,23,25)(H,24,28)/b22-12+
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n/an/a 0.340n/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of carbonic anhydrase-1 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by bromine thymol blue i...


Bioorg Med Chem 25: 3547-3554 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50258992
PNG
(CHEMBL4081323)
Show SMILES O=C(CSC(=S)NN1CCOCC1)NCc1ccc2OCOc2c1
Show InChI InChI=1S/C15H19N3O4S2/c19-14(9-24-15(23)17-18-3-5-20-6-4-18)16-8-11-1-2-12-13(7-11)22-10-21-12/h1-2,7H,3-6,8-10H2,(H,16,19)(H,17,23)
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n/an/a 0.346n/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte carbonic anhydrase-1


Eur J Med Chem 125: 190-196 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50252996
PNG
(CHEMBL4097972)
Show SMILES Clc1ccc(-c2ccc(\C=N\NC(=O)CSc3nnc(Nc4ccccc4)s3)o2)c(Cl)c1
Show InChI InChI=1S/C21H15Cl2N5O2S2/c22-13-6-8-16(17(23)10-13)18-9-7-15(30-18)11-24-26-19(29)12-31-21-28-27-20(32-21)25-14-4-2-1-3-5-14/h1-11H,12H2,(H,25,27)(H,26,29)/b24-11+
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n/an/a 0.390n/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Competitive inhibition of carbonic anhydrase-2 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by Lineweave...


Bioorg Med Chem 25: 3547-3554 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50252995
PNG
(CHEMBL4075535)
Show SMILES Brc1ccc(cc1)-c1ccc(\C=N\NC(=O)CSc2nnc(Nc3ccccc3)s2)o1
Show InChI InChI=1S/C21H16BrN5O2S2/c22-15-8-6-14(7-9-15)18-11-10-17(29-18)12-23-25-19(28)13-30-21-27-26-20(31-21)24-16-4-2-1-3-5-16/h1-12H,13H2,(H,24,26)(H,25,28)/b23-12+
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n/an/a 0.410n/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of carbonic anhydrase-1 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by bromine thymol blue i...


Bioorg Med Chem 25: 3547-3554 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50253005
PNG
(CHEMBL4076887)
Show SMILES Clc1ccc(cc1Cl)-c1ccc(\C=N\NC(=O)CSc2nnc(Nc3ccccc3)s2)o1
Show InChI InChI=1S/C21H15Cl2N5O2S2/c22-16-8-6-13(10-17(16)23)18-9-7-15(30-18)11-24-26-19(29)12-31-21-28-27-20(32-21)25-14-4-2-1-3-5-14/h1-11H,12H2,(H,25,27)(H,26,29)/b24-11+
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n/an/a 0.450n/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of carbonic anhydrase-1 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by bromine thymol blue i...


Bioorg Med Chem 25: 3547-3554 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50253004
PNG
(CHEMBL4072122)
Show SMILES [O-][N+](=O)c1cccc(c1)-c1ccc(\C=N\NC(=O)CSc2nnc(Nc3ccccc3)s2)o1
Show InChI InChI=1S/C21H16N6O4S2/c28-19(13-32-21-26-25-20(33-21)23-15-6-2-1-3-7-15)24-22-12-17-9-10-18(31-17)14-5-4-8-16(11-14)27(29)30/h1-12H,13H2,(H,23,25)(H,24,28)/b22-12+
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n/an/a 0.470n/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Competitive inhibition of carbonic anhydrase-1 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by Lineweave...


Bioorg Med Chem 25: 3547-3554 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50258995
PNG
(CHEMBL4060713)
Show SMILES O=C(CSC(=S)NN1CCN(CC1)c1ccccc1)NCc1ccc2OCOc2c1
Show InChI InChI=1S/C21H24N4O3S2/c26-20(22-13-16-6-7-18-19(12-16)28-15-27-18)14-30-21(29)23-25-10-8-24(9-11-25)17-4-2-1-3-5-17/h1-7,12H,8-11,13-15H2,(H,22,26)(H,23,29)
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n/an/a 0.518n/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte carbonic anhydrase-1


Eur J Med Chem 125: 190-196 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50252991
PNG
(CHEMBL4064130)
Show SMILES Clc1cccc(c1)-c1ccc(\C=N\NC(=O)CSc2nnc(Nc3ccccc3)s2)o1
Show InChI InChI=1S/C21H16ClN5O2S2/c22-15-6-4-5-14(11-15)18-10-9-17(29-18)12-23-25-19(28)13-30-21-27-26-20(31-21)24-16-7-2-1-3-8-16/h1-12H,13H2,(H,24,26)(H,25,28)/b23-12+
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n/an/a 0.530n/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of carbonic anhydrase-2 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by bromine thymol blue i...


Bioorg Med Chem 25: 3547-3554 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50258993
PNG
(CHEMBL4062231)
Show SMILES CN1CCN(CC1)NC(=S)SCC(=O)NCc1ccc2OCOc2c1
Show InChI InChI=1S/C16H22N4O3S2/c1-19-4-6-20(7-5-19)18-16(24)25-10-15(21)17-9-12-2-3-13-14(8-12)23-11-22-13/h2-3,8H,4-7,9-11H2,1H3,(H,17,21)(H,18,24)
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n/an/a 0.535n/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte carbonic anhydrase-1


Eur J Med Chem 125: 190-196 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50258997
PNG
(CHEMBL4089189)
Show SMILES O=C(CSC(=S)NN1CCCCC1)NCc1ccc2OCOc2c1
Show InChI InChI=1S/C16H21N3O3S2/c20-15(10-24-16(23)18-19-6-2-1-3-7-19)17-9-12-4-5-13-14(8-12)22-11-21-13/h4-5,8H,1-3,6-7,9-11H2,(H,17,20)(H,18,23)
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n/an/a 0.556n/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte carbonic anhydrase-1


Eur J Med Chem 125: 190-196 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50253004
PNG
(CHEMBL4072122)
Show SMILES [O-][N+](=O)c1cccc(c1)-c1ccc(\C=N\NC(=O)CSc2nnc(Nc3ccccc3)s2)o1
Show InChI InChI=1S/C21H16N6O4S2/c28-19(13-32-21-26-25-20(33-21)23-15-6-2-1-3-7-15)24-22-12-17-9-10-18(31-17)14-5-4-8-16(11-14)27(29)30/h1-12H,13H2,(H,23,25)(H,24,28)/b22-12+
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n/an/a 0.560n/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of carbonic anhydrase-1 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by bromine thymol blue i...


Bioorg Med Chem 25: 3547-3554 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50252991
PNG
(CHEMBL4064130)
Show SMILES Clc1cccc(c1)-c1ccc(\C=N\NC(=O)CSc2nnc(Nc3ccccc3)s2)o1
Show InChI InChI=1S/C21H16ClN5O2S2/c22-15-6-4-5-14(11-15)18-10-9-17(29-18)12-23-25-19(28)13-30-21-27-26-20(31-21)24-16-7-2-1-3-8-16/h1-12H,13H2,(H,24,26)(H,25,28)/b23-12+
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n/an/a 0.570n/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of PAK4 (unknown origin) using substrate S2 after 60 mins by HTRF assay


Bioorg Med Chem 25: 3547-3554 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50258993
PNG
(CHEMBL4062231)
Show SMILES CN1CCN(CC1)NC(=S)SCC(=O)NCc1ccc2OCOc2c1
Show InChI InChI=1S/C16H22N4O3S2/c1-19-4-6-20(7-5-19)18-16(24)25-10-15(21)17-9-12-2-3-13-14(8-12)23-11-22-13/h2-3,8H,4-7,9-11H2,1H3,(H,17,21)(H,18,24)
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n/an/a 0.622n/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte carbonic anhydrase-2


Eur J Med Chem 125: 190-196 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50258999
PNG
(CHEMBL4082586)
Show SMILES COc1ccc(cc1)N1CCN(CC1)NC(=S)SCC(=O)NCc1ccc2OCOc2c1
Show InChI InChI=1S/C22H26N4O4S2/c1-28-18-5-3-17(4-6-18)25-8-10-26(11-9-25)24-22(31)32-14-21(27)23-13-16-2-7-19-20(12-16)30-15-29-19/h2-7,12H,8-11,13-15H2,1H3,(H,23,27)(H,24,31)
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n/an/a 0.624n/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte carbonic anhydrase-1


Eur J Med Chem 125: 190-196 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50258997
PNG
(CHEMBL4089189)
Show SMILES O=C(CSC(=S)NN1CCCCC1)NCc1ccc2OCOc2c1
Show InChI InChI=1S/C16H21N3O3S2/c20-15(10-24-16(23)18-19-6-2-1-3-7-19)17-9-12-4-5-13-14(8-12)22-11-21-13/h4-5,8H,1-3,6-7,9-11H2,(H,17,20)(H,18,23)
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n/an/a 0.651n/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte carbonic anhydrase-2


Eur J Med Chem 125: 190-196 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50258994
PNG
(CHEMBL4072105)
Show SMILES CCN1CCN(CC1)NC(=S)SCC(=O)NCc1ccc2OCOc2c1
Show InChI InChI=1S/C17H24N4O3S2/c1-2-20-5-7-21(8-6-20)19-17(25)26-11-16(22)18-10-13-3-4-14-15(9-13)24-12-23-14/h3-4,9H,2,5-8,10-12H2,1H3,(H,18,22)(H,19,25)
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n/an/a 0.677n/an/an/an/an/an/a



Anadolu University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte carbonic anhydrase-1


Eur J Med Chem 125: 190-196 (2017)

More data for this
Ligand-Target Pair
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