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Compile Data Set for Download or QSAR

Found 7282 hits of ki data for polymerid = 1192   
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 1


(Homo sapiens (Human))
BDBM50114862
PNG
(CHEMBL3608874)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1cnc(o1)C(=O)N1CCOCC1
Show InChI InChI=1S/C14H15N3O5S/c15-23(19,20)11-3-1-10(2-4-11)12-9-16-13(22-12)14(18)17-5-7-21-8-6-17/h1-4,9H,5-8H2,(H2,15,19,20)
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0.0100n/an/an/an/an/an/an/an/a



Saint Petersburg State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50114861
PNG
(CHEMBL3608873)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1cnc(o1)C(=O)N1CCCC1
Show InChI InChI=1S/C14H15N3O4S/c15-22(19,20)11-5-3-10(4-6-11)12-9-16-13(21-12)14(18)17-7-1-2-8-17/h3-6,9H,1-2,7-8H2,(H2,15,19,20)
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0.0100n/an/an/an/an/an/an/an/a



Saint Petersburg State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50114853
PNG
(CHEMBL3608890)
Show SMILES Cc1ncc(o1)-c1csc(c1)S(N)(=O)=O
Show InChI InChI=1S/C8H8N2O3S2/c1-5-10-3-7(13-5)6-2-8(14-4-6)15(9,11)12/h2-4H,1H3,(H2,9,11,12)
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0.0500n/an/an/an/an/an/an/an/a



Saint Petersburg State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50114857
PNG
(CHEMBL3608894)
Show SMILES NS(=O)(=O)c1cc(cs1)-c1cnc(o1)C(=O)N1CCOCC1
Show InChI InChI=1S/C12H13N3O5S2/c13-22(17,18)10-5-8(7-21-10)9-6-14-11(20-9)12(16)15-1-3-19-4-2-15/h5-7H,1-4H2,(H2,13,17,18)
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0.0900n/an/an/an/an/an/an/an/a



Saint Petersburg State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM222056
PNG
((3aR,4S,7R,7aS)-2-(4-((E)-3-(2-bromophenyl)acryloy...)
Show SMILES Brc1ccccc1\C=C\C(=O)c1ccc(cc1)N1C(=O)[C@H]2[C@@H]3C[C@@H](C=C3)[C@H]2C1=O
Show InChI InChI=1/C24H18BrNO3/c25-19-4-2-1-3-14(19)9-12-20(27)15-7-10-18(11-8-15)26-23(28)21-16-5-6-17(13-16)22(21)24(26)29/h1-12,16-17,21-22H,13H2/b12-9+/t16-,17+,21-,22+
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0.405 -12.8 0.573n/an/an/an/a7.425



Cumhuriyet University



Assay Description
Esterase activity assay was performed based on the method of by Verpoorte et al. [Verpoorte et al., J. Biol. Chem., 242:4221-4229] as described in pr...


Bioorg Chem 70: 118-125 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM222054
PNG
((3aR,4S,7R,7aS)-2-(4-((E)-3-(4-bromophenyl)acryloy...)
Show SMILES Brc1ccc(\C=C\C(=O)c2ccc(cc2)N2C(=O)[C@H]3[C@@H]4C[C@@H](C=C4)[C@H]3C2=O)cc1
Show InChI InChI=1/C24H18BrNO3/c25-18-8-1-14(2-9-18)3-12-20(27)15-6-10-19(11-7-15)26-23(28)21-16-4-5-17(13-16)22(21)24(26)29/h1-12,16-17,21-22H,13H2/b12-3+/t16-,17+,21-,22+
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0.442 -12.8 0.466n/an/an/an/a7.425



Cumhuriyet University



Assay Description
Esterase activity assay was performed based on the method of by Verpoorte et al. [Verpoorte et al., J. Biol. Chem., 242:4221-4229] as described in pr...


Bioorg Chem 70: 118-125 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM222047
PNG
((3aR,4S,7R,7aS)-2-(4-((E)-3-(3-methoxyphenyl)acryl...)
Show SMILES COc1cccc(\C=C\C(=O)c2ccc(cc2)N2C(=O)[C@H]3[C@@H]4C[C@@H](C=C4)[C@H]3C2=O)c1
Show InChI InChI=1/C25H21NO4/c1-30-20-4-2-3-15(13-20)5-12-21(27)16-8-10-19(11-9-16)26-24(28)22-17-6-7-18(14-17)23(22)25(26)29/h2-13,17-18,22-23H,14H2,1H3/b12-5+/t17-,18+,22-,23+
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0.469 -12.7 0.606n/an/an/an/a7.425



Cumhuriyet University



Assay Description
Esterase activity assay was performed based on the method of by Verpoorte et al. [Verpoorte et al., J. Biol. Chem., 242:4221-4229] as described in pr...


Bioorg Chem 70: 118-125 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM222051
PNG
((3aR,4S,7R,7aS)-2-(4-((E)-3-(4-chlorophenyl)acrylo...)
Show SMILES Clc1ccc(\C=C\C(=O)c2ccc(cc2)N2C(=O)[C@H]3[C@@H]4C[C@@H](C=C4)[C@H]3C2=O)cc1
Show InChI InChI=1/C24H18ClNO3/c25-18-8-1-14(2-9-18)3-12-20(27)15-6-10-19(11-7-15)26-23(28)21-16-4-5-17(13-16)22(21)24(26)29/h1-12,16-17,21-22H,13H2/b12-3+/t16-,17+,21-,22+
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0.475 -12.7 0.506n/an/an/an/a7.425



Cumhuriyet University



Assay Description
Esterase activity assay was performed based on the method of by Verpoorte et al. [Verpoorte et al., J. Biol. Chem., 242:4221-4229] as described in pr...


Bioorg Chem 70: 118-125 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM222055
PNG
((3aR,4S,7R,7aS)-2-(4-((E)-3-(3-bromophenyl)acryloy...)
Show SMILES Brc1cccc(\C=C\C(=O)c2ccc(cc2)N2C(=O)[C@H]3[C@@H]4C[C@@H](C=C4)[C@H]3C2=O)c1
Show InChI InChI=1/C24H18BrNO3/c25-18-3-1-2-14(12-18)4-11-20(27)15-7-9-19(10-8-15)26-23(28)21-16-5-6-17(13-16)22(21)24(26)29/h1-12,16-17,21-22H,13H2/b11-4+/t16-,17+,21-,22+
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0.501 -12.7 0.597n/an/an/an/a7.425



Cumhuriyet University



Assay Description
Esterase activity assay was performed based on the method of by Verpoorte et al. [Verpoorte et al., J. Biol. Chem., 242:4221-4229] as described in pr...


Bioorg Chem 70: 118-125 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM222046
PNG
((3aR,4S,7R,7aS)-2-(4-((E)-3-(4-methoxyphenyl)acryl...)
Show SMILES COc1ccc(\C=C\C(=O)c2ccc(cc2)N2C(=O)[C@H]3[C@@H]4C[C@@H](C=C4)[C@H]3C2=O)cc1
Show InChI InChI=1/C25H21NO4/c1-30-20-11-2-15(3-12-20)4-13-21(27)16-7-9-19(10-8-16)26-24(28)22-17-5-6-18(14-17)23(22)25(26)29/h2-13,17-18,22-23H,14H2,1H3/b13-4+/t17-,18+,22-,23+
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0.513 -12.7 0.639n/an/an/an/a7.425



Cumhuriyet University



Assay Description
Esterase activity assay was performed based on the method of by Verpoorte et al. [Verpoorte et al., J. Biol. Chem., 242:4221-4229] as described in pr...


Bioorg Chem 70: 118-125 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM222052
PNG
((3aR,4S,7R,7aS)-2-(4-((E)-3-(3-chlorophenyl)acrylo...)
Show SMILES Clc1cccc(\C=C\C(=O)c2ccc(cc2)N2C(=O)[C@H]3[C@@H]4C[C@@H](C=C4)[C@H]3C2=O)c1
Show InChI InChI=1/C24H18ClNO3/c25-18-3-1-2-14(12-18)4-11-20(27)15-7-9-19(10-8-15)26-23(28)21-16-5-6-17(13-16)22(21)24(26)29/h1-12,16-17,21-22H,13H2/b11-4+/t16-,17+,21-,22+
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0.518 -12.7 0.619n/an/an/an/a7.425



Cumhuriyet University



Assay Description
Esterase activity assay was performed based on the method of by Verpoorte et al. [Verpoorte et al., J. Biol. Chem., 242:4221-4229] as described in pr...


Bioorg Chem 70: 118-125 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50387151
PNG
(4-ureidophenyl sulfamate ring derivative 3ao | CHE...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)NC2c3ccccc3-c3ccccc23)cc1
Show InChI InChI=1S/C20H17N3O4S/c21-28(25,26)27-14-11-9-13(10-12-14)22-20(24)23-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-12,19H,(H2,21,25,26)(H2,22,23,24)
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0.520n/an/an/an/an/an/an/an/a



Romanian Academy

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-1


Bioorg Med Chem 21: 1404-9 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM222049
PNG
((3aR,4S,7R,7aS)-2-(4-((E)-3-(m-tolyl)acryloyl)phen...)
Show SMILES Cc1cccc(\C=C\C(=O)c2ccc(cc2)N2C(=O)[C@H]3[C@@H]4C[C@@H](C=C4)[C@H]3C2=O)c1
Show InChI InChI=1/C25H21NO3/c1-15-3-2-4-16(13-15)5-12-21(27)17-8-10-20(11-9-17)26-24(28)22-18-6-7-19(14-18)23(22)25(26)29/h2-13,18-19,22-23H,14H2,1H3/b12-5+/t18-,19+,22-,23+
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0.523 -12.7 0.579n/an/an/an/a7.425



Cumhuriyet University



Assay Description
Esterase activity assay was performed based on the method of by Verpoorte et al. [Verpoorte et al., J. Biol. Chem., 242:4221-4229] as described in pr...


Bioorg Chem 70: 118-125 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM222050
PNG
((3aR,4S,7R,7aS)-2-(4-((E)-3-(o-tolyl)acryloyl)phen...)
Show SMILES Cc1ccccc1\C=C\C(=O)c1ccc(cc1)N1C(=O)[C@H]2[C@@H]3C[C@@H](C=C3)[C@H]2C1=O
Show InChI InChI=1/C25H21NO3/c1-15-4-2-3-5-16(15)10-13-21(27)17-8-11-20(12-9-17)26-24(28)22-18-6-7-19(14-18)23(22)25(26)29/h2-13,18-19,22-23H,14H2,1H3/b13-10+/t18-,19+,22-,23+
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0.529 -12.6 0.537n/an/an/an/a7.425



Cumhuriyet University



Assay Description
Esterase activity assay was performed based on the method of by Verpoorte et al. [Verpoorte et al., J. Biol. Chem., 242:4221-4229] as described in pr...


Bioorg Chem 70: 118-125 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50387153
PNG
(CHEMBL2047835)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc3ccccc3c2)cc1
Show InChI InChI=1S/C17H15N3O4S/c18-25(22,23)24-16-9-7-14(8-10-16)19-17(21)20-15-6-5-12-3-1-2-4-13(12)11-15/h1-11H,(H2,18,22,23)(H2,19,20,21)
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0.537n/an/an/an/an/an/an/an/a



Romanian Academy

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-1


Bioorg Med Chem 21: 1404-9 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50233597
PNG
(CHEMBL4091363)
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0.540n/an/an/an/an/an/an/an/a



Atat£rk University

Curated by ChEMBL




Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM222059
PNG
((3aR,4S,7R,7aS)-2-(4-((E)-3-(pyridin-4-yl)acryloyl...)
Show SMILES O=C(\C=C\c1ccncc1)c1ccc(cc1)N1C(=O)[C@H]2[C@@H]3C[C@@H](C=C3)[C@H]2C1=O
Show InChI InChI=1/C23H18N2O3/c26-19(8-1-14-9-11-24-12-10-14)15-4-6-18(7-5-15)25-22(27)20-16-2-3-17(13-16)21(20)23(25)28/h1-12,16-17,20-21H,13H2/b8-1+/t16-,17+,20-,21+
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0.549 -12.6 0.611n/an/an/an/a7.425



Cumhuriyet University



Assay Description
Esterase activity assay was performed based on the method of by Verpoorte et al. [Verpoorte et al., J. Biol. Chem., 242:4221-4229] as described in pr...


Bioorg Chem 70: 118-125 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM222057
PNG
((3aR,4S,7R,7aS)-2-(4-((E)-3-(furan-2-yl)acryloyl)p...)
Show SMILES O=C(\C=C\c1ccco1)c1ccc(cc1)N1C(=O)[C@H]2[C@@H]3C[C@@H](C=C3)[C@H]2C1=O
Show InChI InChI=1/C22H17NO4/c24-18(10-9-17-2-1-11-27-17)13-5-7-16(8-6-13)23-21(25)19-14-3-4-15(12-14)20(19)22(23)26/h1-11,14-15,19-20H,12H2/b10-9+/t14-,15+,19-,20+
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0.595 -12.6 0.655n/an/an/an/a7.425



Cumhuriyet University



Assay Description
Esterase activity assay was performed based on the method of by Verpoorte et al. [Verpoorte et al., J. Biol. Chem., 242:4221-4229] as described in pr...


Bioorg Chem 70: 118-125 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50155545
PNG
(5-{4-[3-(4-Methyl-piperazin-1-yl)-thioureido]-benz...)
Show SMILES CN1CCN(CC1)NC(=S)Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C14H20N8O4S4/c1-21-6-8-22(9-7-21)19-12(27)16-10-2-4-11(5-3-10)30(25,26)20-13-17-18-14(28-13)29(15,23)24/h2-5H,6-9H2,1H3,(H,17,20)(H2,15,23,24)(H2,16,19,27)
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0.600n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Binding affinity towards human cloned carbonic anhydrase I


Bioorg Med Chem Lett 14: 5775-80 (2004)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50155542
PNG
(5-{4-[3-(2-Dimethylamino-ethyl)-thioureido]-benzen...)
Show SMILES CN(C)CCNC(=S)Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C13H19N7O4S4/c1-20(2)8-7-15-11(25)16-9-3-5-10(6-4-9)28(23,24)19-12-17-18-13(26-12)27(14,21)22/h3-6H,7-8H2,1-2H3,(H,17,19)(H2,14,21,22)(H2,15,16,25)
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0.600n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Binding affinity towards human cloned carbonic anhydrase I


Bioorg Med Chem Lett 14: 5775-80 (2004)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50155547
PNG
(5-(4-{3-[1,2-Dihydroxy-2-(4-nitro-phenyl)-ethyl]-t...)
Show SMILES NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NC(=[SH+])[N-]C(O)C(O)c3ccc(cc3)[N+]([O-])=O)cc2)s1
Show InChI InChI=1S/C17H17N7O8S4/c18-35(29,30)17-22-21-16(34-17)23-36(31,32)12-7-3-10(4-8-12)19-15(33)20-14(26)13(25)9-1-5-11(6-2-9)24(27)28/h1-8,13-14,25-26H,(H5,18,19,20,21,23,29,30,33)
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0.600n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Binding affinity towards human cloned carbonic anhydrase I


Bioorg Med Chem Lett 14: 5775-80 (2004)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM222053
PNG
((3aR,4S,7R,7aS)-2-(4-((E)-3-(2-chlorophenyl)acrylo...)
Show SMILES Clc1ccccc1\C=C\C(=O)c1ccc(cc1)N1C(=O)[C@H]2[C@@H]3C[C@@H](C=C3)[C@H]2C1=O
Show InChI InChI=1/C24H18ClNO3/c25-19-4-2-1-3-14(19)9-12-20(27)15-7-10-18(11-8-15)26-23(28)21-16-5-6-17(13-16)22(21)24(26)29/h1-12,16-17,21-22H,13H2/b12-9+/t16-,17+,21-,22+
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0.603 -12.6 0.650n/an/an/an/a7.425



Cumhuriyet University



Assay Description
Esterase activity assay was performed based on the method of by Verpoorte et al. [Verpoorte et al., J. Biol. Chem., 242:4221-4229] as described in pr...


Bioorg Chem 70: 118-125 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM222048
PNG
((3aR,4S,7R,7aS)-2-(4-((E)-3-(p-tolyl)acryloyl)phen...)
Show SMILES Cc1ccc(\C=C\C(=O)c2ccc(cc2)N2C(=O)[C@H]3[C@@H]4C[C@@H](C=C4)[C@H]3C2=O)cc1
Show InChI InChI=1/C25H21NO3/c1-15-2-4-16(5-3-15)6-13-21(27)17-9-11-20(12-10-17)26-24(28)22-18-7-8-19(14-18)23(22)25(26)29/h2-13,18-19,22-23H,14H2,1H3/b13-6+/t18-,19+,22-,23+
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0.605 -12.6 0.597n/an/an/an/a7.425



Cumhuriyet University



Assay Description
Esterase activity assay was performed based on the method of by Verpoorte et al. [Verpoorte et al., J. Biol. Chem., 242:4221-4229] as described in pr...


Bioorg Chem 70: 118-125 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50387143
PNG
(CHEMBL2047823)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2cccc(Oc3ccccc3)c2)cc1
Show InChI InChI=1S/C19H17N3O5S/c20-28(24,25)27-17-11-9-14(10-12-17)21-19(23)22-15-5-4-8-18(13-15)26-16-6-2-1-3-7-16/h1-13H,(H2,20,24,25)(H2,21,22,23)
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0.611n/an/an/an/an/an/an/an/a



Romanian Academy

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-1


Bioorg Med Chem 21: 1404-9 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50428621
PNG
(CHEMBL2331768)
Show SMILES NS(=O)(=O)Nc1ccc(NC(=O)Nc2ccccc2-c2ccccc2)cc1
Show InChI InChI=1S/C19H18N4O3S/c20-27(25,26)23-16-12-10-15(11-13-16)21-19(24)22-18-9-5-4-8-17(18)14-6-2-1-3-7-14/h1-13,23H,(H2,20,25,26)(H2,21,22,24)
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0.612n/an/an/an/an/an/an/an/a



Romanian Academy

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-1


Bioorg Med Chem 21: 1404-9 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM222058
PNG
((3aR,4S,7R,7aS)-2-(4-((E)-3-(thiophen-2-yl)acryloy...)
Show SMILES O=C(\C=C\c1cccs1)c1ccc(cc1)N1C(=O)[C@H]2[C@@H]3C[C@@H](C=C3)[C@H]2C1=O
Show InChI InChI=1/C22H17NO3S/c24-18(10-9-17-2-1-11-27-17)13-5-7-16(8-6-13)23-21(25)19-14-3-4-15(12-14)20(19)22(23)26/h1-11,14-15,19-20H,12H2/b10-9+/t14-,15+,19-,20+
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0.636 -12.5 0.711n/an/an/an/a7.425



Cumhuriyet University



Assay Description
Esterase activity assay was performed based on the method of by Verpoorte et al. [Verpoorte et al., J. Biol. Chem., 242:4221-4229] as described in pr...


Bioorg Chem 70: 118-125 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50387142
PNG
(CHEMBL2047822)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccccc2Oc2ccccc2)cc1
Show InChI InChI=1S/C19H17N3O5S/c20-28(24,25)27-16-12-10-14(11-13-16)21-19(23)22-17-8-4-5-9-18(17)26-15-6-2-1-3-7-15/h1-13H,(H2,20,24,25)(H2,21,22,23)
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0.679n/an/an/an/an/an/an/an/a



Romanian Academy

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-1


Bioorg Med Chem 21: 1404-9 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50387149
PNG
(CHEMBL2047830)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)NC(c2ccccc2)c2ccccc2)cc1
Show InChI InChI=1S/C20H19N3O4S/c21-28(25,26)27-18-13-11-17(12-14-18)22-20(24)23-19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,19H,(H2,21,25,26)(H2,22,23,24)
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0.694n/an/an/an/an/an/an/an/a



Romanian Academy

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-1


Bioorg Med Chem 21: 1404-9 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50387133
PNG
(CHEMBL2047813)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2cccc3ccccc23)cc1
Show InChI InChI=1S/C17H15N3O4S/c18-25(22,23)24-14-10-8-13(9-11-14)19-17(21)20-16-7-3-5-12-4-1-2-6-15(12)16/h1-11H,(H2,18,22,23)(H2,19,20,21)
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0.694n/an/an/an/an/an/an/an/a



Romanian Academy

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-1


Bioorg Med Chem 21: 1404-9 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50387141
PNG
(4-ureidophenyl sulfamate ring derivative 3ab | CHE...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccccc2-c2ccccc2)cc1
Show InChI InChI=1S/C19H17N3O4S/c20-27(24,25)26-16-12-10-15(11-13-16)21-19(23)22-18-9-5-4-8-17(18)14-6-2-1-3-7-14/h1-13H,(H2,20,24,25)(H2,21,22,23)
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0.699n/an/an/an/an/an/an/an/a



Romanian Academy

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-1


Bioorg Med Chem 21: 1404-9 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50155546
PNG
(CHEMBL445650 | N-[4-({[5-(aminosulfonyl)-1,3,4-thi...)
Show SMILES NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NC(=S)NNc3c(F)c(F)c(F)c(F)c3F)cc2)s1
Show InChI InChI=1S/C15H10F5N7O4S4/c16-7-8(17)10(19)12(11(20)9(7)18)23-24-13(32)22-5-1-3-6(4-2-5)35(30,31)27-14-25-26-15(33-14)34(21,28)29/h1-4,23H,(H,25,27)(H2,21,28,29)(H2,22,24,32)
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0.700n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Binding affinity towards human cloned carbonic anhydrase I


Bioorg Med Chem Lett 14: 5775-80 (2004)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50155543
PNG
(5-{4-[3-(2-Fluoro-phenyl)-thioureido]-benzenesulfo...)
Show SMILES NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccccc3F)cc2)s1
Show InChI InChI=1S/C15H13FN6O4S4/c16-11-3-1-2-4-12(11)19-13(27)18-9-5-7-10(8-6-9)30(25,26)22-14-20-21-15(28-14)29(17,23)24/h1-8H,(H,20,22)(H2,17,23,24)(H2,18,19,27)
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0.700n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Binding affinity towards human cloned carbonic anhydrase I


Bioorg Med Chem Lett 14: 5775-80 (2004)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50428623
PNG
(CHEMBL2331766)
Show SMILES Cc1cc(C)cc(NC(=O)Nc2ccc(NS(N)(=O)=O)cc2)c1
Show InChI InChI=1S/C15H18N4O3S/c1-10-7-11(2)9-14(8-10)18-15(20)17-12-3-5-13(6-4-12)19-23(16,21)22/h3-9,19H,1-2H3,(H2,16,21,22)(H2,17,18,20)
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0.709n/an/an/an/an/an/an/an/a



Romanian Academy

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-1


Bioorg Med Chem 21: 1404-9 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50428619
PNG
(CHEMBL2331755)
Show SMILES CC(C)c1ccccc1NC(=O)Nc1ccc(NS(N)(=O)=O)cc1
Show InChI InChI=1S/C16H20N4O3S/c1-11(2)14-5-3-4-6-15(14)19-16(21)18-12-7-9-13(10-8-12)20-24(17,22)23/h3-11,20H,1-2H3,(H2,17,22,23)(H2,18,19,21)
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0.712n/an/an/an/an/an/an/an/a



Romanian Academy

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-1


Bioorg Med Chem 21: 1404-9 (2013)

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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0.747 -12.4 0.996n/an/an/an/a7.425



Cumhuriyet University



Assay Description
Esterase activity assay was performed based on the method of by Verpoorte et al. [Verpoorte et al., J. Biol. Chem., 242:4221-4229] as described in pr...


Bioorg Chem 70: 118-125 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50387159
PNG
(4-ureidophenyl sulfamate ring derivative 3ax | CHE...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)NCCc2cccc3ccccc23)cc1
Show InChI InChI=1S/C19H19N3O4S/c20-27(24,25)26-17-10-8-16(9-11-17)22-19(23)21-13-12-15-6-3-5-14-4-1-2-7-18(14)15/h1-11H,12-13H2,(H2,20,24,25)(H2,21,22,23)
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0.75n/an/an/an/an/an/an/an/a



Romanian Academy

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-1


Bioorg Med Chem 21: 1404-9 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50387161
PNG
(4-ureidophenyl sulfamate ring derivative 3aw | CHE...)
Show SMILES CC(C)(C)OC(=O)N1CCC(CC1)NC(=O)Nc1ccc(OS(N)(=O)=O)cc1
Show InChI InChI=1S/C17H26N4O6S/c1-17(2,3)26-16(23)21-10-8-13(9-11-21)20-15(22)19-12-4-6-14(7-5-12)27-28(18,24)25/h4-7,13H,8-11H2,1-3H3,(H2,18,24,25)(H2,19,20,22)
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0.75n/an/an/an/an/an/an/an/a



Romanian Academy

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-1


Bioorg Med Chem 21: 1404-9 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50387150
PNG
(CHEMBL2047831)
Show SMILES CC(C)c1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
Show InChI InChI=1S/C16H19N3O4S/c1-11(2)12-3-5-13(6-4-12)18-16(20)19-14-7-9-15(10-8-14)23-24(17,21)22/h3-11H,1-2H3,(H2,17,21,22)(H2,18,19,20)
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0.758n/an/an/an/an/an/an/an/a



Romanian Academy

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-1


Bioorg Med Chem 21: 1404-9 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50428617
PNG
(CHEMBL2331757)
Show SMILES CC(NC(=O)Nc1ccc(NS(N)(=O)=O)cc1)c1cccc2ccccc12
Show InChI InChI=1S/C19H20N4O3S/c1-13(17-8-4-6-14-5-2-3-7-18(14)17)21-19(24)22-15-9-11-16(12-10-15)23-27(20,25)26/h2-13,23H,1H3,(H2,20,25,26)(H2,21,22,24)
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0.774n/an/an/an/an/an/an/an/a



Romanian Academy

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-1


Bioorg Med Chem 21: 1404-9 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50428618
PNG
(CHEMBL2331756)
Show SMILES NS(=O)(=O)Nc1ccc(NC(=O)NCc2ccco2)cc1
Show InChI InChI=1S/C12H14N4O4S/c13-21(18,19)16-10-5-3-9(4-6-10)15-12(17)14-8-11-2-1-7-20-11/h1-7,16H,8H2,(H2,13,18,19)(H2,14,15,17)
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0.810n/an/an/an/an/an/an/an/a



Romanian Academy

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-1


Bioorg Med Chem 21: 1404-9 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50233548
PNG
(CHEMBL4064334)
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0.810n/an/an/an/an/an/an/an/a



Atat£rk University

Curated by ChEMBL




Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50387146
PNG
(CHEMBL2047826)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1
Show InChI InChI=1S/C20H19N3O5S/c21-29(25,26)28-19-12-8-17(9-13-19)23-20(24)22-16-6-10-18(11-7-16)27-14-15-4-2-1-3-5-15/h1-13H,14H2,(H2,21,25,26)(H2,22,23,24)
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0.811n/an/an/an/an/an/an/an/a



Romanian Academy

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-1


Bioorg Med Chem 21: 1404-9 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50387119
PNG
(4-ureidophenyl sulfamate ring derivative 3an | CHE...)
Show SMILES CC(C)c1ccccc1NC(=O)Nc1ccc(OS(N)(=O)=O)cc1
Show InChI InChI=1S/C16H19N3O4S/c1-11(2)14-5-3-4-6-15(14)19-16(20)18-12-7-9-13(10-8-12)23-24(17,21)22/h3-11H,1-2H3,(H2,17,21,22)(H2,18,19,20)
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0.818n/an/an/an/an/an/an/an/a



Romanian Academy

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-1


Bioorg Med Chem 21: 1404-9 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50387126
PNG
(CHEMBL2047806)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(Cc3ccccc3)cc2)cc1
Show InChI InChI=1S/C20H19N3O4S/c21-28(25,26)27-19-12-10-18(11-13-19)23-20(24)22-17-8-6-16(7-9-17)14-15-4-2-1-3-5-15/h1-13H,14H2,(H2,21,25,26)(H2,22,23,24)
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0.821n/an/an/an/an/an/an/an/a



Romanian Academy

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-1


Bioorg Med Chem 21: 1404-9 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50176458
PNG
(CHEMBL3809959)
Show SMILES NS(=O)(=O)c1ccc(Nc2nc(cs2)N2CCCCC2)cc1
Show InChI InChI=1S/C14H18N4O2S2/c15-22(19,20)12-6-4-11(5-7-12)16-14-17-13(10-21-14)18-8-2-1-3-9-18/h4-7,10H,1-3,8-9H2,(H,16,17)(H2,15,19,20)
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0.840n/an/an/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA1 preincubated for 15 mins prior to testing by stopped flow CO2 hydrase assay


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50176697
PNG
(CHEMBL3809123)
Show SMILES NC(N)=NS(=O)(=O)c1ccc(N\N=C2/SC(Nc3ccc(cc3)S(N)(=O)=O)=NC2=O)cc1
Show InChI InChI=1S/C16H16N8O5S3/c17-15(18)24-32(28,29)12-7-3-10(4-8-12)22-23-14-13(25)21-16(30-14)20-9-1-5-11(6-2-9)31(19,26)27/h1-8,22H,(H4,17,18,24)(H2,19,26,27)(H,20,21,25)/b23-14-
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0.850n/an/an/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA1 preincubated for 15 mins prior to testing by stopped flow CO2 hydrase assay


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50382728
PNG
(CHEMBL2023727)
Show SMILES [S-]C(=S)N1CCOCC1
Show InChI InChI=1S/C5H9NOS2/c8-5(9)6-1-3-7-4-2-6/h1-4H2,(H,8,9)/p-1
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0.880n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human CA1 pre-incubated for 15 mins by stopped-flow CO2 hydration method


J Med Chem 55: 1721-30 (2012)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50387131
PNG
(4-ureidophenyl sulfamate ring derivative 3p | CHEM...)
Show SMILES Cc1cc(C)cc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)c1
Show InChI InChI=1S/C15H17N3O4S/c1-10-7-11(2)9-13(8-10)18-15(19)17-12-3-5-14(6-4-12)22-23(16,20)21/h3-9H,1-2H3,(H2,16,20,21)(H2,17,18,19)
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0.885n/an/an/an/an/an/an/an/a



Romanian Academy

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-1


Bioorg Med Chem 21: 1404-9 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50387127
PNG
(4-ureidophenyl sulfamate ring derivative 3l | CHEM...)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)NCCc2ccccc2)cc1
Show InChI InChI=1S/C15H17N3O4S/c16-23(20,21)22-14-8-6-13(7-9-14)18-15(19)17-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,16,20,21)(H2,17,18,19)
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0.896n/an/an/an/an/an/an/an/a



Romanian Academy

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-1


Bioorg Med Chem 21: 1404-9 (2013)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50387123
PNG
(CHEMBL2047803)
Show SMILES NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(cc2)-c2ccccc2)cc1
Show InChI InChI=1S/C19H17N3O4S/c20-27(24,25)26-18-12-10-17(11-13-18)22-19(23)21-16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-13H,(H2,20,24,25)(H2,21,22,23)
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0.901n/an/an/an/an/an/an/an/a



Romanian Academy

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-1


Bioorg Med Chem 21: 1404-9 (2013)

More data for this
Ligand-Target Pair
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