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Compile Data Set for Download or QSAR

Found 4869 hits with Last Name = 'chand' and Initial = 'k'   
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
Estrogen receptor


(Homo sapiens (Human))
BDBM50276880
PNG
(CHEMBL4171598)
Show SMILES Oc1ccc2Cc3sc4cc(O)ccc4c3C(c3ccc(OCCN4CCCCC4)cc3)c2c1
Show InChI InChI=1S/C29H29NO3S/c31-21-7-4-20-16-27-29(24-11-8-22(32)18-26(24)34-27)28(25(20)17-21)19-5-9-23(10-6-19)33-15-14-30-12-2-1-3-13-30/h4-11,17-18,28,31-32H,1-3,12-16H2
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0.5n/an/an/an/an/an/an/an/a



Jain University

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha (unknown origin)


Eur J Med Chem 138: 1002-1033 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.038
BindingDB Entry DOI: 10.7270/Q2C24ZZC
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50276880
PNG
(CHEMBL4171598)
Show SMILES Oc1ccc2Cc3sc4cc(O)ccc4c3C(c3ccc(OCCN4CCCCC4)cc3)c2c1
Show InChI InChI=1S/C29H29NO3S/c31-21-7-4-20-16-27-29(24-11-8-22(32)18-26(24)34-27)28(25(20)17-21)19-5-9-23(10-6-19)33-15-14-30-12-2-1-3-13-30/h4-11,17-18,28,31-32H,1-3,12-16H2
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0.900n/an/an/an/an/an/an/an/a



Jain University

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta (unknown origin)


Eur J Med Chem 138: 1002-1033 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.038
BindingDB Entry DOI: 10.7270/Q2C24ZZC
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))
BDBM50276892
PNG
(CHEMBL4167943)
Show SMILES Oc1ccc(cc1)-c1cc2ccccc2s1
Show InChI InChI=1S/C14H10OS/c15-12-7-5-10(6-8-12)14-9-11-3-1-2-4-13(11)16-14/h1-9,15H
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3n/an/an/an/an/an/an/an/a



Jain University

Curated by ChEMBL


Assay Description
Inhibition of [125I]2-(3'-Iodo-4'-N-methylaminophenyl) benzothiazole binding to amyloid beta (1 to 40) (unknown origin) after 3 hrs by NaI well count...


Eur J Med Chem 138: 1002-1033 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.038
BindingDB Entry DOI: 10.7270/Q2C24ZZC
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))
BDBM50276892
PNG
(CHEMBL4167943)
Show SMILES Oc1ccc(cc1)-c1cc2ccccc2s1
Show InChI InChI=1S/C14H10OS/c15-12-7-5-10(6-8-12)14-9-11-3-1-2-4-13(11)16-14/h1-9,15H
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3.70n/an/an/an/an/an/an/an/a



Jain University

Curated by ChEMBL


Assay Description
Inhibition of [125I]2-(3'-Iodo-4'-N-methylaminophenyl) benzothiazole binding to amyloid beta (1 to 42) (unknown origin) after 3 hrs by NaI well count...


Eur J Med Chem 138: 1002-1033 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.038
BindingDB Entry DOI: 10.7270/Q2C24ZZC
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))
BDBM50276883
PNG
(CHEMBL4175800)
Show SMILES Nc1ccc(cc1)-c1cc2ccccc2s1
Show InChI InChI=1S/C14H11NS/c15-12-7-5-10(6-8-12)14-9-11-3-1-2-4-13(11)16-14/h1-9H,15H2
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4.30n/an/an/an/an/an/an/an/a



Jain University

Curated by ChEMBL


Assay Description
Inhibition of [125I]2-(3'-Iodo-4'-N-methylaminophenyl) benzothiazole binding to amyloid beta (1 to 40) (unknown origin) after 3 hrs by NaI well count...


Eur J Med Chem 138: 1002-1033 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.038
BindingDB Entry DOI: 10.7270/Q2C24ZZC
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))
BDBM50276883
PNG
(CHEMBL4175800)
Show SMILES Nc1ccc(cc1)-c1cc2ccccc2s1
Show InChI InChI=1S/C14H11NS/c15-12-7-5-10(6-8-12)14-9-11-3-1-2-4-13(11)16-14/h1-9H,15H2
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4.31n/an/an/an/an/an/an/an/a



Jain University

Curated by ChEMBL


Assay Description
Inhibition of [125I]2-(3'-Iodo-4'-N-methylaminophenyl) benzothiazole binding to amyloid beta (1 to 40) (unknown origin) after 3 hrs by NaI well count...


Eur J Med Chem 138: 1002-1033 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.038
BindingDB Entry DOI: 10.7270/Q2C24ZZC
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


TBA

Assay Description
Inhibition of recombinant human carbonic anhydrase 12 preincubated for 10 mins by stopped flow CO2 hydrase assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127877
BindingDB Entry DOI: 10.7270/Q29Z98MV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Calpain-1 catalytic subunit


(Homo sapiens (Human))
BDBM50276901
PNG
(CHEMBL4167219)
Show SMILES NC(=O)C(=O)C(Cc1ccccc1)NC(=O)C1CCN(CC1)c1cc2ccccc2s1
Show InChI InChI=1S/C24H25N3O3S/c25-23(29)22(28)19(14-16-6-2-1-3-7-16)26-24(30)17-10-12-27(13-11-17)21-15-18-8-4-5-9-20(18)31-21/h1-9,15,17,19H,10-14H2,(H2,25,29)(H,26,30)
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9n/an/an/an/an/an/an/an/a



Jain University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytes mu-calpain using SucLeu-Tyr-AMC as substrate


Eur J Med Chem 138: 1002-1033 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.038
BindingDB Entry DOI: 10.7270/Q2C24ZZC
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(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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12n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human carbonic anhydrase 2 pre-incubated for 10 mins by stopped flow CO2 hydrase assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127877
BindingDB Entry DOI: 10.7270/Q29Z98MV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA gyrase subunit A/B


(Staphylococcus aureus)
BDBM50112815
PNG
(CHEMBL2221212)
Show SMILES CCNC(=O)Nc1nc2cc(c(F)c([C@H]3CCCO3)c2[nH]1)-c1cnc(nc1)C(C)(C)OP(O)(O)=O |r|
Show InChI InChI=1S/C21H26FN6O6P/c1-4-23-20(29)28-19-26-13-8-12(16(22)15(17(13)27-19)14-6-5-7-33-14)11-9-24-18(25-10-11)21(2,3)34-35(30,31)32/h8-10,14H,4-7H2,1-3H3,(H2,30,31,32)(H3,23,26,27,28,29)/t14-/m1/s1
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<17.7n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyrase


ACS Med Chem Lett 6: 822-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00196
BindingDB Entry DOI: 10.7270/Q2J67JPW
More data for this
Ligand-Target Pair
DNA gyrase subunit A/B


(Staphylococcus aureus)
BDBM50393079
PNG
(CHEMBL2152855 | US9040542, 23)
Show SMILES CCNC(=O)Nc1nc2cc(c(F)c([C@H]3CCCO3)c2[nH]1)-c1cnc(nc1)C(C)(C)O |r|
Show InChI InChI=1S/C21H25FN6O3/c1-4-23-20(29)28-19-26-13-8-12(11-9-24-18(25-10-11)21(2,3)30)16(22)15(17(13)27-19)14-6-5-7-31-14/h8-10,14,30H,4-7H2,1-3H3,(H3,23,26,27,28,29)/t14-/m1/s1
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<21n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA gyrase


ACS Med Chem Lett 6: 822-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00196
BindingDB Entry DOI: 10.7270/Q2J67JPW
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(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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25n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human carbonic anhydrase 9 preincubated for 10 mins by stopped flow CO2 hydrase assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127877
BindingDB Entry DOI: 10.7270/Q29Z98MV
More data for this
Ligand-Target Pair
DNA topoisomerase 4 subunit A/B


(Staphylococcus aureus)
BDBM50393079
PNG
(CHEMBL2152855 | US9040542, 23)
Show SMILES CCNC(=O)Nc1nc2cc(c(F)c([C@H]3CCCO3)c2[nH]1)-c1cnc(nc1)C(C)(C)O |r|
Show InChI InChI=1S/C21H25FN6O3/c1-4-23-20(29)28-19-26-13-8-12(11-9-24-18(25-10-11)21(2,3)30)16(22)15(17(13)27-19)14-6-5-7-31-14/h8-10,14,30H,4-7H2,1-3H3,(H3,23,26,27,28,29)/t14-/m1/s1
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28n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA topoisomerase 4


ACS Med Chem Lett 6: 822-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00196
BindingDB Entry DOI: 10.7270/Q2J67JPW
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50563613
PNG
(CHEMBL4781945)
Show SMILES ClCc1cc(=O)oc2cc(OCc3cn(Cc4ccc(cc4)C#N)nn3)ccc12
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33n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human carbonic anhydrase 9 preincubated for 6 hrs at 24 degC by stopped flow CO2 hydrase assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127877
BindingDB Entry DOI: 10.7270/Q29Z98MV
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [241-356]


(Homo sapiens (Human))
BDBM391840
PNG
(US10300074, Compd 35 | US20230295181, Compound A)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCS[C@H]2CC(C)(C)C(N2C1=O)C(=O)N[C@@H]1CCCc2ccccc12 |r,w:20.21|
Show InChI InChI=1S/C25H36N4O3S/c1-15(26-4)22(30)28-19-12-13-33-20-14-25(2,3)21(29(20)24(19)32)23(31)27-18-11-7-9-16-8-5-6-10-17(16)18/h5-6,8,10,15,18-21,26H,7,9,11-14H2,1-4H3,(H,27,31)(H,28,30)/t15-,18+,19-,20-,21?/m0/s1
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55n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [241-356]


(Homo sapiens (Human))
BDBM620169
PNG
(US20230295181, Compound 82)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCOC2CC3(CCCC3)C(N2C1=O)C(=O)N[C@@H]1CCCc2ccccc12 |r|
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55n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [241-356]


(Homo sapiens (Human))
BDBM620153
PNG
(US20230295181, Compound 65)
Show SMILES [H][C@]12CC(C)(C)[C@H](N1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1O2)C(=O)N[C@@H]1CCCc2ccccc12 |r|
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55n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [241-356]


(Homo sapiens (Human))
BDBM620168
PNG
(US20230295181, Compound 81)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCOC2CC3(CC=CC3)C(N2C1=O)C(=O)N[C@@H]1CCCc2ccccc12 |r,c:15|
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55n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [241-356]


(Homo sapiens (Human))
BDBM620165
PNG
(US20230295181, Compound 80)
Show SMILES [H][C@]12CC3(CCCC3)[C@H](N1C(=O)[C@H](CCS2)NC(=O)[C@H](C)NC)C(=O)N[C@@H]1CCCc2ccccc12 |r|
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55n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
DNA topoisomerase 4 subunit A/B


(Staphylococcus aureus)
BDBM50112815
PNG
(CHEMBL2221212)
Show SMILES CCNC(=O)Nc1nc2cc(c(F)c([C@H]3CCCO3)c2[nH]1)-c1cnc(nc1)C(C)(C)OP(O)(O)=O |r|
Show InChI InChI=1S/C21H26FN6O6P/c1-4-23-20(29)28-19-26-13-8-12(16(22)15(17(13)27-19)14-6-5-7-33-14)11-9-24-18(25-10-11)21(2,3)34-35(30,31)32/h8-10,14H,4-7H2,1-3H3,(H2,30,31,32)(H3,23,26,27,28,29)/t14-/m1/s1
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59n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DNA topoisomerase 4


ACS Med Chem Lett 6: 822-6 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00196
BindingDB Entry DOI: 10.7270/Q2J67JPW
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [241-356]


(Homo sapiens (Human))
BDBM620148
PNG
(US20230295181, Compound 38)
Show SMILES [H][C@]12CC(CC)(CC)[C@H](N1C(=O)[C@H](CCS2)NC(=O)[C@H](C)NC)C(=O)N[C@@H]1CCCc2ccccc12 |r|
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66n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50563612
PNG
(CHEMBL4777500)
Show SMILES Cc1cc(=O)oc2cc(OCc3nnc(SC(=O)c4ccccc4)o3)ccc12
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160n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human carbonic anhydrase 12 preincubated for 10 mins by stopped flow CO2 hydrase assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127877
BindingDB Entry DOI: 10.7270/Q29Z98MV
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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250n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human carbonic anhydrase 1 pre-incubated for 10 mins by stopped flow CO2 hydrase assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127877
BindingDB Entry DOI: 10.7270/Q29Z98MV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50563594
PNG
(CHEMBL4746620)
Show SMILES COc1ccc(cc1)N1CCN(Cc2cc(=O)oc3cc(OCc4cccc(Br)c4)ccc23)CC1
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360n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human carbonic anhydrase 12 preincubated for 10 mins by stopped flow CO2 hydrase assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127877
BindingDB Entry DOI: 10.7270/Q29Z98MV
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50563607
PNG
(CHEMBL4793433)
Show SMILES [O-][N+](=O)c1ccc(COc2ccc3c(CN4CCN(Cc5ccccc5)CC4)cc(=O)oc3c2)cc1
PDB
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460n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human carbonic anhydrase 12 preincubated for 10 mins by stopped flow CO2 hydrase assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127877
BindingDB Entry DOI: 10.7270/Q29Z98MV
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50563602
PNG
(CHEMBL4786964)
Show SMILES Brc1ccc(COc2ccc3c(CN4CCN(Cc5ccccc5)CC4)cc(=O)oc3c2)cc1
PDB
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580n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human carbonic anhydrase 9 preincubated for 10 mins by stopped flow CO2 hydrase assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127877
BindingDB Entry DOI: 10.7270/Q29Z98MV
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50563613
PNG
(CHEMBL4781945)
Show SMILES ClCc1cc(=O)oc2cc(OCc3cn(Cc4ccc(cc4)C#N)nn3)ccc12
PDB
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624n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human carbonic anhydrase 12 preincubated for 6 hrs at 24 degC by stopped flow CO2 hydrase assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127877
BindingDB Entry DOI: 10.7270/Q29Z98MV
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50563606
PNG
(CHEMBL4783964)
Show SMILES [O-][N+](=O)c1ccccc1COc1ccc2c(CN3CCN(Cc4ccccc4)CC3)cc(=O)oc2c1
PDB
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680n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human carbonic anhydrase 12 preincubated for 10 mins by stopped flow CO2 hydrase assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127877
BindingDB Entry DOI: 10.7270/Q29Z98MV
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50563609
PNG
(CHEMBL4751864)
Show SMILES Cc1cc(C)cc(COc2ccc3c(CN4CCN(Cc5ccccc5)CC4)cc(=O)oc3c2)c1
PDB
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780n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human carbonic anhydrase 9 preincubated for 10 mins by stopped flow CO2 hydrase assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127877
BindingDB Entry DOI: 10.7270/Q29Z98MV
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50563605
PNG
(CHEMBL4800433)
Show SMILES Fc1ccccc1COc1ccc2c(CN3CCN(Cc4ccccc4)CC3)cc(=O)oc2c1
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820n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human carbonic anhydrase 12 preincubated for 10 mins by stopped flow CO2 hydrase assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127877
BindingDB Entry DOI: 10.7270/Q29Z98MV
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50563603
PNG
(CHEMBL4760153)
Show SMILES Brc1cccc(COc2ccc3c(CN4CCN(Cc5ccccc5)CC4)cc(=O)oc3c2)c1
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850n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human carbonic anhydrase 9 preincubated for 10 mins by stopped flow CO2 hydrase assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127877
BindingDB Entry DOI: 10.7270/Q29Z98MV
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50563592
PNG
(CHEMBL4781169)
Show SMILES COc1ccc(cc1)N1CCN(Cc2cc(=O)oc3cc(OCc4ccccc4)ccc23)CC1
PDB
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860n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human carbonic anhydrase 12 preincubated for 10 mins by stopped flow CO2 hydrase assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127877
BindingDB Entry DOI: 10.7270/Q29Z98MV
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50563593
PNG
(CHEMBL4742237)
Show SMILES COc1ccc(cc1)N1CCN(Cc2cc(=O)oc3cc(OCc4ccc(Br)cc4)ccc23)CC1
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890n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human carbonic anhydrase 9 preincubated for 10 mins by stopped flow CO2 hydrase assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127877
BindingDB Entry DOI: 10.7270/Q29Z98MV
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50563605
PNG
(CHEMBL4800433)
Show SMILES Fc1ccccc1COc1ccc2c(CN3CCN(Cc4ccccc4)CC3)cc(=O)oc2c1
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910n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human carbonic anhydrase 9 preincubated for 10 mins by stopped flow CO2 hydrase assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127877
BindingDB Entry DOI: 10.7270/Q29Z98MV
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50563606
PNG
(CHEMBL4783964)
Show SMILES [O-][N+](=O)c1ccccc1COc1ccc2c(CN3CCN(Cc4ccccc4)CC3)cc(=O)oc2c1
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930n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human carbonic anhydrase 9 preincubated for 10 mins by stopped flow CO2 hydrase assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127877
BindingDB Entry DOI: 10.7270/Q29Z98MV
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50563611
PNG
(CHEMBL4796382)
Show SMILES COc1ccc(CSc2nnc(COc3ccc4c(C)cc(=O)oc4c3)o2)cc1
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2.34E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human carbonic anhydrase 9 preincubated for 10 mins by stopped flow CO2 hydrase assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127877
BindingDB Entry DOI: 10.7270/Q29Z98MV
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50563596
PNG
(CHEMBL4782287)
Show SMILES COc1ccc(cc1)N1CCN(Cc2cc(=O)oc3cc(OCc4ccccc4F)ccc23)CC1
PDB
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2.45E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human carbonic anhydrase 12 preincubated for 10 mins by stopped flow CO2 hydrase assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127877
BindingDB Entry DOI: 10.7270/Q29Z98MV
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50563599
PNG
(CHEMBL4745846)
Show SMILES COc1ccc(cc1)N1CCN(Cc2cc(=O)oc3cc(OCc4cccc(OC)c4)ccc23)CC1
PDB
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2.55E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human carbonic anhydrase 9 preincubated for 10 mins by stopped flow CO2 hydrase assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127877
BindingDB Entry DOI: 10.7270/Q29Z98MV
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50563598
PNG
(CHEMBL4750586)
Show SMILES COc1ccc(cc1)N1CCN(Cc2cc(=O)oc3cc(OCc4ccc(cc4)[N+]([O-])=O)ccc23)CC1
PDB
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2.66E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human carbonic anhydrase 9 preincubated for 10 mins by stopped flow CO2 hydrase assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127877
BindingDB Entry DOI: 10.7270/Q29Z98MV
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50563607
PNG
(CHEMBL4793433)
Show SMILES [O-][N+](=O)c1ccc(COc2ccc3c(CN4CCN(Cc5ccccc5)CC4)cc(=O)oc3c2)cc1
PDB
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3.16E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human carbonic anhydrase 9 preincubated for 10 mins by stopped flow CO2 hydrase assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127877
BindingDB Entry DOI: 10.7270/Q29Z98MV
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50563593
PNG
(CHEMBL4742237)
Show SMILES COc1ccc(cc1)N1CCN(Cc2cc(=O)oc3cc(OCc4ccc(Br)cc4)ccc23)CC1
PDB
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3.44E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human carbonic anhydrase 12 preincubated for 10 mins by stopped flow CO2 hydrase assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127877
BindingDB Entry DOI: 10.7270/Q29Z98MV
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50563594
PNG
(CHEMBL4746620)
Show SMILES COc1ccc(cc1)N1CCN(Cc2cc(=O)oc3cc(OCc4cccc(Br)c4)ccc23)CC1
PDB
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3.47E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human carbonic anhydrase 9 preincubated for 10 mins by stopped flow CO2 hydrase assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127877
BindingDB Entry DOI: 10.7270/Q29Z98MV
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50563596
PNG
(CHEMBL4782287)
Show SMILES COc1ccc(cc1)N1CCN(Cc2cc(=O)oc3cc(OCc4ccccc4F)ccc23)CC1
PDB
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3.85E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human carbonic anhydrase 9 preincubated for 10 mins by stopped flow CO2 hydrase assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127877
BindingDB Entry DOI: 10.7270/Q29Z98MV
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50563602
PNG
(CHEMBL4786964)
Show SMILES Brc1ccc(COc2ccc3c(CN4CCN(Cc5ccccc5)CC4)cc(=O)oc3c2)cc1
PDB
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4.06E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human carbonic anhydrase 12 preincubated for 10 mins by stopped flow CO2 hydrase assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127877
BindingDB Entry DOI: 10.7270/Q29Z98MV
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50563600
PNG
(CHEMBL4798303)
Show SMILES COc1ccc(cc1)N1CCN(Cc2cc(=O)oc3cc(OCc4cc(C)cc(C)c4)ccc23)CC1
PDB
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4.22E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human carbonic anhydrase 12 preincubated for 10 mins by stopped flow CO2 hydrase assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127877
BindingDB Entry DOI: 10.7270/Q29Z98MV
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50563603
PNG
(CHEMBL4760153)
Show SMILES Brc1cccc(COc2ccc3c(CN4CCN(Cc5ccccc5)CC4)cc(=O)oc3c2)c1
PDB
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4.24E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human carbonic anhydrase 12 preincubated for 10 mins by stopped flow CO2 hydrase assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127877
BindingDB Entry DOI: 10.7270/Q29Z98MV
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50563610
PNG
(CHEMBL4780710)
Show SMILES Fc1ccc(F)c(COc2ccc3c(CN4CCN(Cc5ccccc5)CC4)cc(=O)oc3c2)c1
PDB
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4.43E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human carbonic anhydrase 9 preincubated for 10 mins by stopped flow CO2 hydrase assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127877
BindingDB Entry DOI: 10.7270/Q29Z98MV
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50563600
PNG
(CHEMBL4798303)
Show SMILES COc1ccc(cc1)N1CCN(Cc2cc(=O)oc3cc(OCc4cc(C)cc(C)c4)ccc23)CC1
PDB
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4.55E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human carbonic anhydrase 9 preincubated for 10 mins by stopped flow CO2 hydrase assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127877
BindingDB Entry DOI: 10.7270/Q29Z98MV
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50563595
PNG
(CHEMBL4750666)
Show SMILES COc1ccc(cc1)N1CCN(Cc2cc(=O)oc3cc(OCc4cccc(Cl)c4)ccc23)CC1
PDB
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4.58E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human carbonic anhydrase 12 preincubated for 10 mins by stopped flow CO2 hydrase assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127877
BindingDB Entry DOI: 10.7270/Q29Z98MV
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50563604
PNG
(CHEMBL4744108)
Show SMILES Clc1cccc(COc2ccc3c(CN4CCN(Cc5ccccc5)CC4)cc(=O)oc3c2)c1
PDB
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4.60E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human carbonic anhydrase 9 preincubated for 10 mins by stopped flow CO2 hydrase assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127877
BindingDB Entry DOI: 10.7270/Q29Z98MV
More data for this
Ligand-Target Pair
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