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PubMed code 28181373

Compile data set for download or QSAR
Found 14 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM224004
PNG
(N-{(1S)-2-[1-(4-Benzoylphenyl)-1H-1,2,3-triazol-4-...)
Show SMILES NS(=O)(=O)c1nnc(NC(=O)[C@H](Cc2cn(nn2)-c2ccc(cc2)C(=O)c2ccccc2)NC(=O)CCOCCOCCOCCOCCOCC#C)s1
Show InChI InChI=1S/C34H40N8O10S2/c1-2-13-48-15-17-50-19-21-52-22-20-51-18-16-49-14-12-30(43)36-29(32(45)37-33-39-40-34(53-33)54(35,46)47)23-27-24-42(41-38-27)28-10-8-26(9-11-28)31(44)25-6-4-3-5-7-25/h1,3-11,24,29H,12-23H2,(H,36,43)(H2,35,46,47)(H,37,39,45)/t29-/m0/s1
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n/an/a 139n/an/an/an/a7.025



Griffith University



Assay Description
The assay was performed according to a previously reported protocol.[Banerjee et al., Biochemistry, 44:3673-3682] DNSA stock solution was prepared at...


Chembiochem 18: 739-754 (2017)


Article DOI: 10.1002/cbic.201600598
BindingDB Entry DOI: 10.7270/Q2CZ361R
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM223994
PNG
(N-[4-(4-{3-[(4-Sulfamoylphenyl)formamido]propanami...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)NCCC(=O)Nc1ccc(cc1)C(=O)c1ccc(NC(=O)CCOCCOCCOCCOCCOCC#C)cc1
Show InChI InChI=1S/C37H44N4O11S/c1-2-18-48-20-22-50-24-26-52-27-25-51-23-21-49-19-16-35(43)41-32-11-5-29(6-12-32)36(44)28-3-9-31(10-4-28)40-34(42)15-17-39-37(45)30-7-13-33(14-8-30)53(38,46)47/h1,3-14H,15-27H2,(H,39,45)(H,40,42)(H,41,43)(H2,38,46,47)
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Griffith University



Assay Description
The assay was performed according to a previously reported protocol.[Banerjee et al., Biochemistry, 44:3673-3682] DNSA stock solution was prepared at...


Chembiochem 18: 739-754 (2017)


Article DOI: 10.1002/cbic.201600598
BindingDB Entry DOI: 10.7270/Q2CZ361R
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM224006
PNG
(N-(3,6,9,12-Tetraoxapentadec-14-ynyl)-4-sulfamoylb...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)NCCOCCOCCOCCOCC#C
Show InChI InChI=1S/C18H26N2O7S/c1-2-8-24-10-12-26-14-15-27-13-11-25-9-7-20-18(21)16-3-5-17(6-4-16)28(19,22)23/h1,3-6H,7-15H2,(H,20,21)(H2,19,22,23)
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n/an/a 288n/an/an/an/a7.025



Griffith University



Assay Description
The assay was performed according to a previously reported protocol.[Banerjee et al., Biochemistry, 44:3673-3682] DNSA stock solution was prepared at...


Chembiochem 18: 739-754 (2017)


Article DOI: 10.1002/cbic.201600598
BindingDB Entry DOI: 10.7270/Q2CZ361R
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM223997
PNG
(N-{4-[4-(4,7,10,13,16-Pentaoxanonadec-18-ynamido)b...)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)CCCC(=O)Nc2ccc(cc2)C(=O)c2ccc(NC(=O)CCOCCOCCOCCOCCOCC#C)cc2)cc1
Show InChI InChI=1S/C38H46N4O11S/c1-2-19-49-21-23-51-25-27-53-28-26-52-24-22-50-20-18-37(45)42-32-12-8-30(9-13-32)38(46)29-6-10-31(11-7-29)40-35(43)4-3-5-36(44)41-33-14-16-34(17-15-33)54(39,47)48/h1,6-17H,3-5,18-28H2,(H,40,43)(H,41,44)(H,42,45)(H2,39,47,48)
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n/an/a 360n/an/an/an/a7.025



Griffith University



Assay Description
The assay was performed according to a previously reported protocol.[Banerjee et al., Biochemistry, 44:3673-3682] DNSA stock solution was prepared at...


Chembiochem 18: 739-754 (2017)


Article DOI: 10.1002/cbic.201600598
BindingDB Entry DOI: 10.7270/Q2CZ361R
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM223995
PNG
(N-{4-[4-(4,7,10,13,16-Pentaoxanonadec-18-ynamido)b...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CCCC(=O)Nc2ccc(cc2)C(=O)c2ccc(NC(=O)CCOCCOCCOCCOCCOCC#C)cc2)cc1
Show InChI InChI=1S/C40H50N4O11S/c1-2-21-51-23-25-53-27-29-55-30-28-54-26-24-52-22-19-39(47)44-35-14-10-33(11-15-35)40(48)32-8-12-34(13-9-32)43-38(46)5-3-4-37(45)42-20-18-31-6-16-36(17-7-31)56(41,49)50/h1,6-17H,3-5,18-30H2,(H,42,45)(H,43,46)(H,44,47)(H2,41,49,50)
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n/an/a 502n/an/an/an/a7.025



Griffith University



Assay Description
The assay was performed according to a previously reported protocol.[Banerjee et al., Biochemistry, 44:3673-3682] DNSA stock solution was prepared at...


Chembiochem 18: 739-754 (2017)


Article DOI: 10.1002/cbic.201600598
BindingDB Entry DOI: 10.7270/Q2CZ361R
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM224000
PNG
(N-[(1S)-2-[1-(4-Benzoylphenyl)-1,2,3-triazol-4-yl]...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)[C@H](Cc2cn(nn2)-c2ccc(cc2)C(=O)c2ccccc2)NC(=O)CCOCCOCCOCCOCCOCC#C)cc1
Show InChI InChI=1S/C40H48N6O10S/c1-2-19-52-21-23-54-25-27-56-28-26-55-24-22-53-20-17-38(47)43-37(40(49)42-18-16-31-8-14-36(15-9-31)57(41,50)51)29-34-30-46(45-44-34)35-12-10-33(11-13-35)39(48)32-6-4-3-5-7-32/h1,3-15,30,37H,16-29H2,(H,42,49)(H,43,47)(H2,41,50,51)/t37-/m0/s1
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Griffith University



Assay Description
The assay was performed according to a previously reported protocol.[Banerjee et al., Biochemistry, 44:3673-3682] DNSA stock solution was prepared at...


Chembiochem 18: 739-754 (2017)


Article DOI: 10.1002/cbic.201600598
BindingDB Entry DOI: 10.7270/Q2CZ361R
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM223999
PNG
(N-{4-[4-(4-Sulfamoylbenzamido)benzoyl]phenyl}-4,7,...)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)Nc1ccc(cc1)C(=O)c1ccc(NC(=O)CCOCCOCCOCCOCCOCC#C)cc1
Show InChI InChI=1S/C34H39N3O10S/c1-2-16-43-18-20-45-22-24-47-25-23-46-21-19-44-17-15-32(38)36-29-9-3-26(4-10-29)33(39)27-5-11-30(12-6-27)37-34(40)28-7-13-31(14-8-28)48(35,41)42/h1,3-14H,15-25H2,(H,36,38)(H,37,40)(H2,35,41,42)
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n/an/a 800n/an/an/an/a7.025



Griffith University



Assay Description
The assay was performed according to a previously reported protocol.[Banerjee et al., Biochemistry, 44:3673-3682] DNSA stock solution was prepared at...


Chembiochem 18: 739-754 (2017)


Article DOI: 10.1002/cbic.201600598
BindingDB Entry DOI: 10.7270/Q2CZ361R
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM223998
PNG
(N-{4-[4-(4,7,10,13,16-Pentaoxanonadec-18-ynamido)b...)
Show SMILES NS(=O)(=O)c1cccc(NC(=O)CCCC(=O)Nc2ccc(cc2)C(=O)c2ccc(NC(=O)CCOCCOCCOCCOCCOCC#C)cc2)c1
Show InChI InChI=1S/C38H46N4O11S/c1-2-18-49-20-22-51-24-26-53-27-25-52-23-21-50-19-17-37(45)41-32-15-11-30(12-16-32)38(46)29-9-13-31(14-10-29)40-35(43)7-4-8-36(44)42-33-5-3-6-34(28-33)54(39,47)48/h1,3,5-6,9-16,28H,4,7-8,17-27H2,(H,40,43)(H,41,45)(H,42,44)(H2,39,47,48)
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Griffith University



Assay Description
The assay was performed according to a previously reported protocol.[Banerjee et al., Biochemistry, 44:3673-3682] DNSA stock solution was prepared at...


Chembiochem 18: 739-754 (2017)


Article DOI: 10.1002/cbic.201600598
BindingDB Entry DOI: 10.7270/Q2CZ361R
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM223996
PNG
(N-{4-[4-(4,7,10,13,16-Pentaoxanonadec-18-ynamido)b...)
Show SMILES NS(=O)(=O)c1ccc(CNC(=O)CCCC(=O)Nc2ccc(cc2)C(=O)c2ccc(NC(=O)CCOCCOCCOCCOCCOCC#C)cc2)cc1
Show InChI InChI=1S/C39H48N4O11S/c1-2-19-50-21-23-52-25-27-54-28-26-53-24-22-51-20-18-38(46)43-34-14-10-32(11-15-34)39(47)31-8-12-33(13-9-31)42-37(45)5-3-4-36(44)41-29-30-6-16-35(17-7-30)55(40,48)49/h1,6-17H,3-5,18-29H2,(H,41,44)(H,42,45)(H,43,46)(H2,40,48,49)
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n/an/a 1.22E+3n/an/an/an/a7.025



Griffith University



Assay Description
The assay was performed according to a previously reported protocol.[Banerjee et al., Biochemistry, 44:3673-3682] DNSA stock solution was prepared at...


Chembiochem 18: 739-754 (2017)


Article DOI: 10.1002/cbic.201600598
BindingDB Entry DOI: 10.7270/Q2CZ361R
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM224002
PNG
(N-[(1S)-2-[1-(4-Benzoylphenyl)-1H-1,2,3-triazol-4-...)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2cn(nn2)-c2ccc(cc2)C(=O)c2ccccc2)NC(=O)CCOCCOCCOCCOCCOCC#C)cc1
Show InChI InChI=1S/C38H44N6O10S/c1-2-17-50-19-21-52-23-25-54-26-24-53-22-20-51-18-16-36(45)41-35(38(47)40-31-10-14-34(15-11-31)55(39,48)49)27-32-28-44(43-42-32)33-12-8-30(9-13-33)37(46)29-6-4-3-5-7-29/h1,3-15,28,35H,16-27H2,(H,40,47)(H,41,45)(H2,39,48,49)/t35-/m0/s1
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n/an/a 1.55E+3n/an/an/an/a7.025



Griffith University



Assay Description
The assay was performed according to a previously reported protocol.[Banerjee et al., Biochemistry, 44:3673-3682] DNSA stock solution was prepared at...


Chembiochem 18: 739-754 (2017)


Article DOI: 10.1002/cbic.201600598
BindingDB Entry DOI: 10.7270/Q2CZ361R
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM224003
PNG
(N-{(1S)-2-[1-(4-Benzoylphenyl)-1H-1,2,3-triazol-4-...)
Show SMILES NS(=O)(=O)c1cccc(NC(=O)[C@H](Cc2cn(nn2)-c2ccc(cc2)C(=O)c2ccccc2)NC(=O)CCOCCOCCOCCOCCOCC#C)c1
Show InChI InChI=1S/C38H44N6O10S/c1-2-16-50-18-20-52-22-24-54-25-23-53-21-19-51-17-15-36(45)41-35(38(47)40-31-9-6-10-34(26-31)55(39,48)49)27-32-28-44(43-42-32)33-13-11-30(12-14-33)37(46)29-7-4-3-5-8-29/h1,3-14,26,28,35H,15-25,27H2,(H,40,47)(H,41,45)(H2,39,48,49)/t35-/m0/s1
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n/an/a 2.03E+3n/an/an/an/a7.025



Griffith University



Assay Description
The assay was performed according to a previously reported protocol.[Banerjee et al., Biochemistry, 44:3673-3682] DNSA stock solution was prepared at...


Chembiochem 18: 739-754 (2017)


Article DOI: 10.1002/cbic.201600598
BindingDB Entry DOI: 10.7270/Q2CZ361R
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM224001
PNG
(N-[(1S)-2-[1-(4-Benzoylphenyl)-1H-1,2,3-triazol-4-...)
Show SMILES NS(=O)(=O)c1ccc(CNC(=O)[C@H](Cc2cn(nn2)-c2ccc(cc2)C(=O)c2ccccc2)NC(=O)CCOCCOCCOCCOCCOCC#C)cc1
Show InChI InChI=1S/C39H46N6O10S/c1-2-17-51-19-21-53-23-25-55-26-24-54-22-20-52-18-16-37(46)42-36(39(48)41-28-30-8-14-35(15-9-30)56(40,49)50)27-33-29-45(44-43-33)34-12-10-32(11-13-34)38(47)31-6-4-3-5-7-31/h1,3-15,29,36H,16-28H2,(H,41,48)(H,42,46)(H2,40,49,50)/t36-/m0/s1
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n/an/a 3.10E+3n/an/an/an/a7.025



Griffith University



Assay Description
The assay was performed according to a previously reported protocol.[Banerjee et al., Biochemistry, 44:3673-3682] DNSA stock solution was prepared at...


Chembiochem 18: 739-754 (2017)


Article DOI: 10.1002/cbic.201600598
BindingDB Entry DOI: 10.7270/Q2CZ361R
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM224007
PNG
(N-[(1S)-2-[1-(4-Benzoylphenyl)-1H-1,2,3-triazol-4-...)
Show SMILES CCCOCCOCCOC#COCCOCCC(=O)N[C@@H](Cc1cn(nn1)-c1ccc(cc1)C(=O)c1ccccc1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C38H43N5O8/c1-2-18-47-20-22-49-24-26-51-27-25-50-23-21-48-19-17-36(44)40-35(38(46)39-32-11-7-4-8-12-32)28-33-29-43(42-41-33)34-15-13-31(14-16-34)37(45)30-9-5-3-6-10-30/h3-16,29,35H,2,17-24,26,28H2,1H3,(H,39,46)(H,40,44)/t35-/m0/s1
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Assay Description
The assay was performed according to a previously reported protocol.[Banerjee et al., Biochemistry, 44:3673-3682] DNSA stock solution was prepared at...


Chembiochem 18: 739-754 (2017)


Article DOI: 10.1002/cbic.201600598
BindingDB Entry DOI: 10.7270/Q2CZ361R
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM224005
PNG
(N-(4-{4-[3-(Phenylformamido)propanamido]benzoyl}ph...)
Show SMILES O=C(CCNC(=O)c1ccccc1)Nc1ccc(cc1)C(=O)c1ccc(NC(=O)CCOCCOCCOCCOCCOCC#C)cc1
Show InChI InChI=1S/C37H43N3O9/c1-2-19-45-21-23-47-25-27-49-28-26-48-24-22-46-20-17-35(42)40-33-14-10-30(11-15-33)36(43)29-8-12-32(13-9-29)39-34(41)16-18-38-37(44)31-6-4-3-5-7-31/h1,3-15H,16-28H2,(H,38,44)(H,39,41)(H,40,42)
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Griffith University



Assay Description
The assay was performed according to a previously reported protocol.[Banerjee et al., Biochemistry, 44:3673-3682] DNSA stock solution was prepared at...


Chembiochem 18: 739-754 (2017)


Article DOI: 10.1002/cbic.201600598
BindingDB Entry DOI: 10.7270/Q2CZ361R
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%