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Compile Data Set for Download or QSAR

Found 325 hits with Last Name = 'durante' and Initial = 'm'   
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
Melatonin receptor type 1A


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.204n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Urbino "Carlo Bo"

Curated by ChEMBL


Assay Description
Displacement of [125I]iodomelatonin from human MT1 receptor expressed in rat NIH/3T3 cell membranes incubated for 90 mins by Cheng-Prusoff equation a...


J Med Chem 61: 7902-7916 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00893
BindingDB Entry DOI: 10.7270/Q2GX4F6V
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.288n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Urbino "Carlo Bo"

Curated by ChEMBL


Assay Description
Displacement of [125I]iodomelatonin from human MT2 receptor expressed in rat NIH/3T3 cell membranes incubated for 90 mins by Cheng-Prusoff equation a...


J Med Chem 61: 7902-7916 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00893
BindingDB Entry DOI: 10.7270/Q2GX4F6V
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(Homo sapiens (Human))
BDBM50458979
PNG
(CHEMBL4210086)
Show SMILES CC(=O)NCCc1c(Br)[nH]c2ccc(OCCCCCCNC(=O)Oc3cccc(c3)-c3ccccc3)cc12
Show InChI InChI=1S/C31H34BrN3O4/c1-22(36)33-18-16-27-28-21-25(14-15-29(28)35-30(27)32)38-19-8-3-2-7-17-34-31(37)39-26-13-9-12-24(20-26)23-10-5-4-6-11-23/h4-6,9-15,20-21,35H,2-3,7-8,16-19H2,1H3,(H,33,36)(H,34,37)
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0.776n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Urbino "Carlo Bo"

Curated by ChEMBL


Assay Description
Displacement of [125I]iodomelatonin from human MT1 receptor expressed in rat NIH/3T3 cell membranes incubated for 90 mins by Cheng-Prusoff equation a...


J Med Chem 61: 7902-7916 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00893
BindingDB Entry DOI: 10.7270/Q2GX4F6V
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))
BDBM50458979
PNG
(CHEMBL4210086)
Show SMILES CC(=O)NCCc1c(Br)[nH]c2ccc(OCCCCCCNC(=O)Oc3cccc(c3)-c3ccccc3)cc12
Show InChI InChI=1S/C31H34BrN3O4/c1-22(36)33-18-16-27-28-21-25(14-15-29(28)35-30(27)32)38-19-8-3-2-7-17-34-31(37)39-26-13-9-12-24(20-26)23-10-5-4-6-11-23/h4-6,9-15,20-21,35H,2-3,7-8,16-19H2,1H3,(H,33,36)(H,34,37)
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1.70n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Urbino "Carlo Bo"

Curated by ChEMBL


Assay Description
Displacement of [125I]iodomelatonin from human MT2 receptor expressed in rat NIH/3T3 cell membranes incubated for 90 mins by Cheng-Prusoff equation a...


J Med Chem 61: 7902-7916 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00893
BindingDB Entry DOI: 10.7270/Q2GX4F6V
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50369931
PNG
(CHEMBL4167555)
Show SMILES CN1CCN(C[C@H]1Cc1ccccc1)C(=O)c1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1S/C19H23N3O3S/c1-21-11-12-22(14-17(21)13-15-5-3-2-4-6-15)19(23)16-7-9-18(10-8-16)26(20,24)25/h2-10,17H,11-14H2,1H3,(H2,20,24,25)/t17-/m1/s1
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1.70n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human membrane-anchored carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by pheno...


Eur J Med Chem 151: 363-375 (2018)


Article DOI: 10.1016/j.ejmech.2018.04.002
BindingDB Entry DOI: 10.7270/Q25H7JTC
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50532375
PNG
(CHEMBL4465066)
Show SMILES [Na;v0+].[#6]-[#6]-[#8]-[#6](=O)-[#6]-[#7](-[#6])-[#6](-[#16-])=O
Show InChI InChI=1S/C6H11NO3S/c1-3-10-5(8)4-7(2)6(9)11/h3-4H2,1-2H3,(H,9,11)/p-1
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1.90n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


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


J Med Chem 59: 5857-67 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00462
BindingDB Entry DOI: 10.7270/Q2BR8WNM
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50532375
PNG
(CHEMBL4465066)
Show SMILES [Na;v0+].[#6]-[#6]-[#8]-[#6](=O)-[#6]-[#7](-[#6])-[#6](-[#16-])=O
Show InChI InChI=1S/C6H11NO3S/c1-3-10-5(8)4-7(2)6(9)11/h3-4H2,1-2H3,(H,9,11)/p-1
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1.90n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


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


J Med Chem 59: 5857-67 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00462
BindingDB Entry DOI: 10.7270/Q2BR8WNM
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50369749
PNG
(CHEMBL4161993)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1CCN([C@@H](Cc2ccccc2)C1)C(=O)c1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1S/C25H26N4O6S2/c26-36(32,33)22-10-6-19(7-11-22)24(30)28-14-15-29(21(17-28)16-18-4-2-1-3-5-18)25(31)20-8-12-23(13-9-20)37(27,34)35/h1-13,21H,14-17H2,(H2,26,32,33)(H2,27,34,35)/t21-/m0/s1
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2n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human cytosolic carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red ba...


Eur J Med Chem 151: 363-375 (2018)


Article DOI: 10.1016/j.ejmech.2018.04.002
BindingDB Entry DOI: 10.7270/Q25H7JTC
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50369884
PNG
(CHEMBL4172413)
Show SMILES CS(=O)(=O)N1CCN([C@H](Cc2ccccc2)C1)C(=O)c1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1S/C19H23N3O5S2/c1-28(24,25)21-11-12-22(17(14-21)13-15-5-3-2-4-6-15)19(23)16-7-9-18(10-8-16)29(20,26)27/h2-10,17H,11-14H2,1H3,(H2,20,26,27)/t17-/m1/s1
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2n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human membrane-anchored carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by pheno...


Eur J Med Chem 151: 363-375 (2018)


Article DOI: 10.1016/j.ejmech.2018.04.002
BindingDB Entry DOI: 10.7270/Q25H7JTC
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50369730
PNG
(CHEMBL4164109)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1CCN(Cc2ccccc2)[C@H](Cc2ccccc2)C1 |r|
Show InChI InChI=1S/C25H27N3O3S/c26-32(30,31)24-13-11-22(12-14-24)25(29)28-16-15-27(18-21-9-5-2-6-10-21)23(19-28)17-20-7-3-1-4-8-20/h1-14,23H,15-19H2,(H2,26,30,31)/t23-/m1/s1
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2.30n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human membrane-anchored carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by pheno...


Eur J Med Chem 151: 363-375 (2018)


Article DOI: 10.1016/j.ejmech.2018.04.002
BindingDB Entry DOI: 10.7270/Q25H7JTC
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50369819
PNG
(CHEMBL4163666)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1CCN(C[C@H]1Cc1ccccc1)C(=O)Cc1ccccc1 |r|
Show InChI InChI=1S/C26H27N3O4S/c27-34(32,33)24-13-11-22(12-14-24)26(31)29-16-15-28(25(30)18-21-9-5-2-6-10-21)19-23(29)17-20-7-3-1-4-8-20/h1-14,23H,15-19H2,(H2,27,32,33)/t23-/m1/s1
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2.30n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human membrane-anchored carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by pheno...


Eur J Med Chem 151: 363-375 (2018)


Article DOI: 10.1016/j.ejmech.2018.04.002
BindingDB Entry DOI: 10.7270/Q25H7JTC
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50369825
PNG
(CHEMBL4171305)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1CCN([C@H](Cc2ccccc2)C1)C(=O)Cc1ccccc1 |r|
Show InChI InChI=1S/C26H27N3O4S/c27-34(32,33)24-13-11-22(12-14-24)26(31)28-15-16-29(25(30)18-21-9-5-2-6-10-21)23(19-28)17-20-7-3-1-4-8-20/h1-14,23H,15-19H2,(H2,27,32,33)/t23-/m1/s1
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2.60n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human membrane-anchored carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by pheno...


Eur J Med Chem 151: 363-375 (2018)


Article DOI: 10.1016/j.ejmech.2018.04.002
BindingDB Entry DOI: 10.7270/Q25H7JTC
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50532376
PNG
(CHEMBL4517648)
Show SMILES [Na;v0+].[#16-]-[#6](=O)-[#7]-1-[#6]-[#6]-[#8]-[#6]-[#6]-1
Show InChI InChI=1S/C5H9NO2S/c7-5(9)6-1-3-8-4-2-6/h1-4H2,(H,7,9)/p-1
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2.80n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


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


J Med Chem 59: 5857-67 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00462
BindingDB Entry DOI: 10.7270/Q2BR8WNM
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50532376
PNG
(CHEMBL4517648)
Show SMILES [Na;v0+].[#16-]-[#6](=O)-[#7]-1-[#6]-[#6]-[#8]-[#6]-[#6]-1
Show InChI InChI=1S/C5H9NO2S/c7-5(9)6-1-3-8-4-2-6/h1-4H2,(H,7,9)/p-1
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2.80n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


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


J Med Chem 59: 5857-67 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00462
BindingDB Entry DOI: 10.7270/Q2BR8WNM
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50369731
PNG
(CHEMBL4161747)
Show SMILES CC(=O)N1CCN([C@H](Cc2ccccc2)C1)C(=O)c1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1S/C20H23N3O4S/c1-15(24)22-11-12-23(18(14-22)13-16-5-3-2-4-6-16)20(25)17-7-9-19(10-8-17)28(21,26)27/h2-10,18H,11-14H2,1H3,(H2,21,26,27)/t18-/m1/s1
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2.90n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human membrane-anchored carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by pheno...


Eur J Med Chem 151: 363-375 (2018)


Article DOI: 10.1016/j.ejmech.2018.04.002
BindingDB Entry DOI: 10.7270/Q25H7JTC
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50369819
PNG
(CHEMBL4163666)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1CCN(C[C@H]1Cc1ccccc1)C(=O)Cc1ccccc1 |r|
Show InChI InChI=1S/C26H27N3O4S/c27-34(32,33)24-13-11-22(12-14-24)26(31)29-16-15-28(25(30)18-21-9-5-2-6-10-21)19-23(29)17-20-7-3-1-4-8-20/h1-14,23H,15-19H2,(H2,27,32,33)/t23-/m1/s1
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2.90n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human cytosolic carbonic anhydrase 1 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red ba...


Eur J Med Chem 151: 363-375 (2018)


Article DOI: 10.1016/j.ejmech.2018.04.002
BindingDB Entry DOI: 10.7270/Q25H7JTC
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50369750
PNG
(CHEMBL4167883)
Show SMILES CC(=O)N1CCN(C[C@H]1Cc1ccccc1)C(=O)c1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1S/C20H23N3O4S/c1-15(24)23-12-11-22(14-18(23)13-16-5-3-2-4-6-16)20(25)17-7-9-19(10-8-17)28(21,26)27/h2-10,18H,11-14H2,1H3,(H2,21,26,27)/t18-/m1/s1
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3.30n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human membrane-anchored carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by pheno...


Eur J Med Chem 151: 363-375 (2018)


Article DOI: 10.1016/j.ejmech.2018.04.002
BindingDB Entry DOI: 10.7270/Q25H7JTC
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50532374
PNG
(CHEMBL4436024)
Show SMILES [Na;v0+].[#6]-[#8]-c1ccc(-[#6]-[#6]-[#7]-[#6](-[#16-])=O)cc1-[#8]-[#6]
Show InChI InChI=1S/C11H15NO3S/c1-14-9-4-3-8(7-10(9)15-2)5-6-12-11(13)16/h3-4,7H,5-6H2,1-2H3,(H2,12,13,16)/p-1
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3.30n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


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


J Med Chem 59: 5857-67 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00462
BindingDB Entry DOI: 10.7270/Q2BR8WNM
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50532374
PNG
(CHEMBL4436024)
Show SMILES [Na;v0+].[#6]-[#8]-c1ccc(-[#6]-[#6]-[#7]-[#6](-[#16-])=O)cc1-[#8]-[#6]
Show InChI InChI=1S/C11H15NO3S/c1-14-9-4-3-8(7-10(9)15-2)5-6-12-11(13)16/h3-4,7H,5-6H2,1-2H3,(H2,12,13,16)/p-1
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3.30n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


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


J Med Chem 59: 5857-67 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00462
BindingDB Entry DOI: 10.7270/Q2BR8WNM
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50532365
PNG
(CHEMBL4527562)
Show SMILES [Na;v0+].[#6]-[#6](-[#6])-[#6]-[#7](-[#6]-[#6](-[#6])-[#6])-[#6](-[#16-])=O
Show InChI InChI=1S/C9H19NOS/c1-7(2)5-10(9(11)12)6-8(3)4/h7-8H,5-6H2,1-4H3,(H,11,12)/p-1
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3.40n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


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


J Med Chem 59: 5857-67 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00462
BindingDB Entry DOI: 10.7270/Q2BR8WNM
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50532365
PNG
(CHEMBL4527562)
Show SMILES [Na;v0+].[#6]-[#6](-[#6])-[#6]-[#7](-[#6]-[#6](-[#6])-[#6])-[#6](-[#16-])=O
Show InChI InChI=1S/C9H19NOS/c1-7(2)5-10(9(11)12)6-8(3)4/h7-8H,5-6H2,1-4H3,(H,11,12)/p-1
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3.40n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


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


J Med Chem 59: 5857-67 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00462
BindingDB Entry DOI: 10.7270/Q2BR8WNM
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50369986
PNG
(CHEMBL4171956)
Show SMILES CN1CCN([C@H](Cc2ccccc2)C1)C(=O)c1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1S/C19H23N3O3S/c1-21-11-12-22(17(14-21)13-15-5-3-2-4-6-15)19(23)16-7-9-18(10-8-16)26(20,24)25/h2-10,17H,11-14H2,1H3,(H2,20,24,25)/t17-/m1/s1
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3.60n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human membrane-anchored carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by pheno...


Eur J Med Chem 151: 363-375 (2018)


Article DOI: 10.1016/j.ejmech.2018.04.002
BindingDB Entry DOI: 10.7270/Q25H7JTC
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50369934
PNG
(CHEMBL4175825)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1CCN(C[C@H]1Cc1ccccc1)S(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C24H25N3O5S2/c25-33(29,30)22-13-11-20(12-14-22)24(28)27-16-15-26(34(31,32)23-9-5-2-6-10-23)18-21(27)17-19-7-3-1-4-8-19/h1-14,21H,15-18H2,(H2,25,29,30)/t21-/m1/s1
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3.60n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human membrane-anchored carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by pheno...


Eur J Med Chem 151: 363-375 (2018)


Article DOI: 10.1016/j.ejmech.2018.04.002
BindingDB Entry DOI: 10.7270/Q25H7JTC
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50369934
PNG
(CHEMBL4175825)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1CCN(C[C@H]1Cc1ccccc1)S(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C24H25N3O5S2/c25-33(29,30)22-13-11-20(12-14-22)24(28)27-16-15-26(34(31,32)23-9-5-2-6-10-23)18-21(27)17-19-7-3-1-4-8-19/h1-14,21H,15-18H2,(H2,25,29,30)/t21-/m1/s1
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3.60n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human cytosolic carbonic anhydrase 1 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red ba...


Eur J Med Chem 151: 363-375 (2018)


Article DOI: 10.1016/j.ejmech.2018.04.002
BindingDB Entry DOI: 10.7270/Q25H7JTC
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50532368
PNG
(CHEMBL4443256)
Show SMILES [Na;v0+].Fc1ccc(cc1)-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](-[#16-])=O
Show InChI InChI=1S/C11H13FN2OS/c12-9-1-3-10(4-2-9)13-5-7-14(8-6-13)11(15)16/h1-4H,5-8H2,(H,15,16)/p-1
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3.80n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


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


J Med Chem 59: 5857-67 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00462
BindingDB Entry DOI: 10.7270/Q2BR8WNM
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50532368
PNG
(CHEMBL4443256)
Show SMILES [Na;v0+].Fc1ccc(cc1)-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](-[#16-])=O
Show InChI InChI=1S/C11H13FN2OS/c12-9-1-3-10(4-2-9)13-5-7-14(8-6-13)11(15)16/h1-4H,5-8H2,(H,15,16)/p-1
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3.80n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


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


J Med Chem 59: 5857-67 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00462
BindingDB Entry DOI: 10.7270/Q2BR8WNM
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50369931
PNG
(CHEMBL4167555)
Show SMILES CN1CCN(C[C@H]1Cc1ccccc1)C(=O)c1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1S/C19H23N3O3S/c1-21-11-12-22(14-17(21)13-15-5-3-2-4-6-15)19(23)16-7-9-18(10-8-16)26(20,24)25/h2-10,17H,11-14H2,1H3,(H2,20,24,25)/t17-/m1/s1
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3.90n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human cytosolic carbonic anhydrase 1 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red ba...


Eur J Med Chem 151: 363-375 (2018)


Article DOI: 10.1016/j.ejmech.2018.04.002
BindingDB Entry DOI: 10.7270/Q25H7JTC
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50369889
PNG
(CHEMBL4164457)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1CCN([C@H](Cc2ccccc2)C1)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C25H25N3O4S/c26-33(31,32)23-13-11-21(12-14-23)24(29)27-15-16-28(25(30)20-9-5-2-6-10-20)22(18-27)17-19-7-3-1-4-8-19/h1-14,22H,15-18H2,(H2,26,31,32)/t22-/m1/s1
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4n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human membrane-anchored carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by pheno...


Eur J Med Chem 151: 363-375 (2018)


Article DOI: 10.1016/j.ejmech.2018.04.002
BindingDB Entry DOI: 10.7270/Q25H7JTC
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50369883
PNG
(CHEMBL4160707)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1CCN[C@H](Cc2ccccc2)C1 |r|
Show InChI InChI=1S/C18H21N3O3S/c19-25(23,24)17-8-6-15(7-9-17)18(22)21-11-10-20-16(13-21)12-14-4-2-1-3-5-14/h1-9,16,20H,10-13H2,(H2,19,23,24)/t16-/m1/s1
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4.60n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human membrane-anchored carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by pheno...


Eur J Med Chem 151: 363-375 (2018)


Article DOI: 10.1016/j.ejmech.2018.04.002
BindingDB Entry DOI: 10.7270/Q25H7JTC
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))
BDBM50458978
PNG
(CHEMBL4214478)
Show SMILES CC(=O)NCCc1c[nH]c2ccc(OCCCCCCNC(=O)Oc3cccc(c3)-c3ccccc3)cc12
Show InChI InChI=1S/C31H35N3O4/c1-23(35)32-18-16-26-22-34-30-15-14-27(21-29(26)30)37-19-8-3-2-7-17-33-31(36)38-28-13-9-12-25(20-28)24-10-5-4-6-11-24/h4-6,9-15,20-22,34H,2-3,7-8,16-19H2,1H3,(H,32,35)(H,33,36)
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4.60n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Urbino "Carlo Bo"

Curated by ChEMBL


Assay Description
Displacement of [125I]iodomelatonin from human MT2 receptor expressed in rat NIH/3T3 cell membranes incubated for 90 mins by Cheng-Prusoff equation a...


J Med Chem 61: 7902-7916 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00893
BindingDB Entry DOI: 10.7270/Q2GX4F6V
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50532367
PNG
(CHEMBL4536812)
Show SMILES [Na;v0+].[#16-]-[#6](=O)-[#7]-[#6]-[#6]-c1ccccc1
Show InChI InChI=1S/C9H11NOS/c11-9(12)10-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,11,12)/p-1
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4.70n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


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


J Med Chem 59: 5857-67 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00462
BindingDB Entry DOI: 10.7270/Q2BR8WNM
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50532367
PNG
(CHEMBL4536812)
Show SMILES [Na;v0+].[#16-]-[#6](=O)-[#7]-[#6]-[#6]-c1ccccc1
Show InChI InChI=1S/C9H11NOS/c11-9(12)10-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,11,12)/p-1
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4.70n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


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


J Med Chem 59: 5857-67 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00462
BindingDB Entry DOI: 10.7270/Q2BR8WNM
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50369819
PNG
(CHEMBL4163666)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1CCN(C[C@H]1Cc1ccccc1)C(=O)Cc1ccccc1 |r|
Show InChI InChI=1S/C26H27N3O4S/c27-34(32,33)24-13-11-22(12-14-24)26(31)29-16-15-28(25(30)18-21-9-5-2-6-10-21)19-23(29)17-20-7-3-1-4-8-20/h1-14,23H,15-19H2,(H2,27,32,33)/t23-/m1/s1
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4.80n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human cytosolic carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red ba...


Eur J Med Chem 151: 363-375 (2018)


Article DOI: 10.1016/j.ejmech.2018.04.002
BindingDB Entry DOI: 10.7270/Q25H7JTC
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50532372
PNG
(CHEMBL4463987)
Show SMILES [Na;v0+].[#16-]-[#6](=O)-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-c1cccc(Cl)c1
Show InChI InChI=1S/C11H13ClN2OS/c12-9-2-1-3-10(8-9)13-4-6-14(7-5-13)11(15)16/h1-3,8H,4-7H2,(H,15,16)/p-1
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4.90n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 15 mins by CO2 hydration stopped-flow assay


J Med Chem 59: 5857-67 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00462
BindingDB Entry DOI: 10.7270/Q2BR8WNM
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50532372
PNG
(CHEMBL4463987)
Show SMILES [Na;v0+].[#16-]-[#6](=O)-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-c1cccc(Cl)c1
Show InChI InChI=1S/C11H13ClN2OS/c12-9-2-1-3-10(8-9)13-4-6-14(7-5-13)11(15)16/h1-3,8H,4-7H2,(H,15,16)/p-1
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4.90n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 15 mins by CO2 hydration stopped-flow assay


J Med Chem 59: 5857-67 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00462
BindingDB Entry DOI: 10.7270/Q2BR8WNM
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(Homo sapiens (Human))
BDBM50458976
PNG
(CHEMBL4202816)
Show SMILES CC(=O)NCCc1c[nH]c2ccc(OCCCCCCCCNC(=O)Oc3cccc(c3)-c3ccccc3)cc12
Show InChI InChI=1S/C33H39N3O4/c1-25(37)34-20-18-28-24-36-32-17-16-29(23-31(28)32)39-21-10-5-3-2-4-9-19-35-33(38)40-30-15-11-14-27(22-30)26-12-7-6-8-13-26/h6-8,11-17,22-24,36H,2-5,9-10,18-21H2,1H3,(H,34,37)(H,35,38)
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4.90n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Urbino "Carlo Bo"

Curated by ChEMBL


Assay Description
Displacement of [125I]iodomelatonin from human MT1 receptor expressed in rat NIH/3T3 cell membranes incubated for 90 mins by Cheng-Prusoff equation a...


J Med Chem 61: 7902-7916 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00893
BindingDB Entry DOI: 10.7270/Q2GX4F6V
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50369886
PNG
(CHEMBL4169920)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1CCN([C@H](Cc2ccccc2)C1)C(=O)c1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1S/C25H26N4O6S2/c26-36(32,33)22-10-6-19(7-11-22)24(30)28-14-15-29(21(17-28)16-18-4-2-1-3-5-18)25(31)20-8-12-23(13-9-20)37(27,34)35/h1-13,21H,14-17H2,(H2,26,32,33)(H2,27,34,35)/t21-/m1/s1
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5.10n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human membrane-anchored carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by pheno...


Eur J Med Chem 151: 363-375 (2018)


Article DOI: 10.1016/j.ejmech.2018.04.002
BindingDB Entry DOI: 10.7270/Q25H7JTC
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50369875
PNG
(CHEMBL4171554)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1CCN(C[C@@H]1Cc1ccccc1)C(=O)Cc1ccccc1 |r|
Show InChI InChI=1S/C26H27N3O4S/c27-34(32,33)24-13-11-22(12-14-24)26(31)29-16-15-28(25(30)18-21-9-5-2-6-10-21)19-23(29)17-20-7-3-1-4-8-20/h1-14,23H,15-19H2,(H2,27,32,33)/t23-/m0/s1
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5.40n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human membrane-anchored carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by pheno...


Eur J Med Chem 151: 363-375 (2018)


Article DOI: 10.1016/j.ejmech.2018.04.002
BindingDB Entry DOI: 10.7270/Q25H7JTC
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50369931
PNG
(CHEMBL4167555)
Show SMILES CN1CCN(C[C@H]1Cc1ccccc1)C(=O)c1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1S/C19H23N3O3S/c1-21-11-12-22(14-17(21)13-15-5-3-2-4-6-15)19(23)16-7-9-18(10-8-16)26(20,24)25/h2-10,17H,11-14H2,1H3,(H2,20,24,25)/t17-/m1/s1
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5.40n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human cytosolic carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red ba...


Eur J Med Chem 151: 363-375 (2018)


Article DOI: 10.1016/j.ejmech.2018.04.002
BindingDB Entry DOI: 10.7270/Q25H7JTC
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50369879
PNG
(CHEMBL4168600)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1CCNC[C@H]1Cc1ccccc1 |r|
Show InChI InChI=1S/C18H21N3O3S/c19-25(23,24)17-8-6-15(7-9-17)18(22)21-11-10-20-13-16(21)12-14-4-2-1-3-5-14/h1-9,16,20H,10-13H2,(H2,19,23,24)/t16-/m1/s1
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5.60n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human membrane-anchored carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by pheno...


Eur J Med Chem 151: 363-375 (2018)


Article DOI: 10.1016/j.ejmech.2018.04.002
BindingDB Entry DOI: 10.7270/Q25H7JTC
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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5.70n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


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


J Med Chem 59: 5857-67 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00462
BindingDB Entry DOI: 10.7270/Q2BR8WNM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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5.70n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


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


J Med Chem 59: 5857-67 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00462
BindingDB Entry DOI: 10.7270/Q2BR8WNM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50369872
PNG
(CHEMBL4169677)
Show SMILES CC(=O)N1CCN([C@@H](Cc2ccccc2)C1)C(=O)c1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1S/C20H23N3O4S/c1-15(24)22-11-12-23(18(14-22)13-16-5-3-2-4-6-16)20(25)17-7-9-19(10-8-17)28(21,26)27/h2-10,18H,11-14H2,1H3,(H2,21,26,27)/t18-/m0/s1
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6n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human membrane-anchored carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by pheno...


Eur J Med Chem 151: 363-375 (2018)


Article DOI: 10.1016/j.ejmech.2018.04.002
BindingDB Entry DOI: 10.7270/Q25H7JTC
More data for this
Ligand-Target Pair
Melatonin receptor type 1A


(Homo sapiens (Human))
BDBM50458978
PNG
(CHEMBL4214478)
Show SMILES CC(=O)NCCc1c[nH]c2ccc(OCCCCCCNC(=O)Oc3cccc(c3)-c3ccccc3)cc12
Show InChI InChI=1S/C31H35N3O4/c1-23(35)32-18-16-26-22-34-30-15-14-27(21-29(26)30)37-19-8-3-2-7-17-33-31(36)38-28-13-9-12-25(20-28)24-10-5-4-6-11-24/h4-6,9-15,20-22,34H,2-3,7-8,16-19H2,1H3,(H,32,35)(H,33,36)
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6n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Urbino "Carlo Bo"

Curated by ChEMBL


Assay Description
Displacement of [125I]iodomelatonin from human MT1 receptor expressed in rat NIH/3T3 cell membranes incubated for 90 mins by Cheng-Prusoff equation a...


J Med Chem 61: 7902-7916 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00893
BindingDB Entry DOI: 10.7270/Q2GX4F6V
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50369880
PNG
(CHEMBL4165548)
Show SMILES CS(=O)(=O)N1CCN(C[C@@H]1Cc1ccccc1)C(=O)c1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1S/C19H23N3O5S2/c1-28(24,25)22-12-11-21(14-17(22)13-15-5-3-2-4-6-15)19(23)16-7-9-18(10-8-16)29(20,26)27/h2-10,17H,11-14H2,1H3,(H2,20,26,27)/t17-/m0/s1
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6n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human cytosolic carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red ba...


Eur J Med Chem 151: 363-375 (2018)


Article DOI: 10.1016/j.ejmech.2018.04.002
BindingDB Entry DOI: 10.7270/Q25H7JTC
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50369749
PNG
(CHEMBL4161993)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1CCN([C@@H](Cc2ccccc2)C1)C(=O)c1ccc(cc1)S(N)(=O)=O |r|
Show InChI InChI=1S/C25H26N4O6S2/c26-36(32,33)22-10-6-19(7-11-22)24(30)28-14-15-29(21(17-28)16-18-4-2-1-3-5-18)25(31)20-8-12-23(13-9-20)37(27,34)35/h1-13,21H,14-17H2,(H2,26,32,33)(H2,27,34,35)/t21-/m0/s1
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6.10n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human cytosolic carbonic anhydrase 1 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red ba...


Eur J Med Chem 151: 363-375 (2018)


Article DOI: 10.1016/j.ejmech.2018.04.002
BindingDB Entry DOI: 10.7270/Q25H7JTC
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50532379
PNG
(CHEMBL4465736)
Show SMILES [Na;v0+].[#6]-[#6]-[#6]-[#6]-[#7](-[#6]-[#6])-[#6](-[#16-])=O
Show InChI InChI=1S/C7H15NOS/c1-3-5-6-8(4-2)7(9)10/h3-6H2,1-2H3,(H,9,10)/p-1
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6.20n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 15 mins by CO2 hydration stopped-flow assay


J Med Chem 59: 5857-67 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00462
BindingDB Entry DOI: 10.7270/Q2BR8WNM
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50532379
PNG
(CHEMBL4465736)
Show SMILES [Na;v0+].[#6]-[#6]-[#6]-[#6]-[#7](-[#6]-[#6])-[#6](-[#16-])=O
Show InChI InChI=1S/C7H15NOS/c1-3-5-6-8(4-2)7(9)10/h3-6H2,1-2H3,(H,9,10)/p-1
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6.20n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 15 mins by CO2 hydration stopped-flow assay


J Med Chem 59: 5857-67 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00462
BindingDB Entry DOI: 10.7270/Q2BR8WNM
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50369873
PNG
(CHEMBL4172778)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1CCN([C@H](Cc2ccccc2)C1)S(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C24H25N3O5S2/c25-33(29,30)22-13-11-20(12-14-22)24(28)26-15-16-27(34(31,32)23-9-5-2-6-10-23)21(18-26)17-19-7-3-1-4-8-19/h1-14,21H,15-18H2,(H2,25,29,30)/t21-/m1/s1
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6.20n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of human cytosolic carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red ba...


Eur J Med Chem 151: 363-375 (2018)


Article DOI: 10.1016/j.ejmech.2018.04.002
BindingDB Entry DOI: 10.7270/Q25H7JTC
More data for this
Ligand-Target Pair
Melatonin receptor type 1B


(Homo sapiens (Human))
BDBM50458976
PNG
(CHEMBL4202816)
Show SMILES CC(=O)NCCc1c[nH]c2ccc(OCCCCCCCCNC(=O)Oc3cccc(c3)-c3ccccc3)cc12
Show InChI InChI=1S/C33H39N3O4/c1-25(37)34-20-18-28-24-36-32-17-16-29(23-31(28)32)39-21-10-5-3-2-4-9-19-35-33(38)40-30-15-11-14-27(22-30)26-12-7-6-8-13-26/h6-8,11-17,22-24,36H,2-5,9-10,18-21H2,1H3,(H,34,37)(H,35,38)
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6.30n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Urbino "Carlo Bo"

Curated by ChEMBL


Assay Description
Displacement of [125I]iodomelatonin from human MT2 receptor expressed in rat NIH/3T3 cell membranes incubated for 90 mins by Cheng-Prusoff equation a...


J Med Chem 61: 7902-7916 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00893
BindingDB Entry DOI: 10.7270/Q2GX4F6V
More data for this
Ligand-Target Pair
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