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Compile Data Set for Download or QSAR

Found 102 hits Enz. Inhib. hit(s) with all data for entry = 50048936   
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 4


(Homo sapiens (Human))
BDBM50230195
PNG
(CHEMBL4100903)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(=O)NCCOc1ccc2oc(=O)ccc2c1
PDB
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0.440n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50230205
PNG
(CHEMBL4088636)
Show SMILES COc1ccc2cc(ccc2c1)[C@H](C)C(=O)NCCOc1ccc2oc(=O)ccc2c1 |r|
PDB
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0.730n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50230197
PNG
(CHEMBL4060402)
Show SMILES O=C(NCCOc1ccc2oc(=O)ccc2c1)C1CCn2c1ccc2C(=O)c1ccccc1
PDB
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0.790n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50230196
PNG
(CHEMBL4096350)
Show SMILES CC(C(=O)NCCOc1ccc2oc(=O)ccc2c1)c1ccc(c(F)c1)-c1ccccc1
PDB
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0.810n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(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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2.5n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50230204
PNG
(CHEMBL4079507)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCOc3ccc4oc(=O)ccc4c3)c2c1
PDB
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2.60n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50230194
PNG
(CHEMBL4082922)
Show SMILES CC(C(=O)NCCOc1ccc2oc(=O)ccc2c1)c1cccc(c1)C(=O)c1ccccc1
PDB
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4.40n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50230207
PNG
(CHEMBL4069089)
Show SMILES Clc1cccc(Cl)c1Nc1ccccc1CC(=O)NCCOc1ccc2oc(=O)ccc2c1
PDB
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5.60n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


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



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50230196
PNG
(CHEMBL4096350)
Show SMILES CC(C(=O)NCCOc1ccc2oc(=O)ccc2c1)c1ccc(c(F)c1)-c1ccccc1
PDB
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5.90n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50230198
PNG
(CHEMBL4087725)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCOc3ccc4ccc(=O)oc4c3)c2c1
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6.5n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50230193
PNG
(CHEMBL4097542)
Show SMILES C[S+]([O-])c1ccc(\C=C2\C(C)=C(CC(=O)NCCOc3ccc4oc(=O)ccc4c3)c3cc(F)ccc23)cc1 |t:10|
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7.5n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50230199
PNG
(CHEMBL4076291)
Show SMILES C[S+]([O-])c1ccc(\C=C2\C(C)=C(CC(=O)NCCOc3ccc4ccc(=O)oc4c3)c3cc(F)ccc23)cc1 |t:10|
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7.70n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50230198
PNG
(CHEMBL4087725)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCOc3ccc4ccc(=O)oc4c3)c2c1
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8.30n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50230202
PNG
(CHEMBL4063405)
Show SMILES CC(C(=O)NCCOc1ccc2ccc(=O)oc2c1)c1ccc(c(F)c1)-c1ccccc1
PDB
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8.80n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50230199
PNG
(CHEMBL4076291)
Show SMILES C[S+]([O-])c1ccc(\C=C2\C(C)=C(CC(=O)NCCOc3ccc4ccc(=O)oc4c3)c3cc(F)ccc23)cc1 |t:10|
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9n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50230201
PNG
(CHEMBL4103176)
Show SMILES Clc1cccc(Cl)c1Nc1ccccc1CC(=O)NCCOc1ccc2ccc(=O)oc2c1
PDB
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9.10n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50230208
PNG
(CHEMBL4104094)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(=O)NCCOc1ccc2ccc(=O)oc2c1
PDB
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9.10n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50230206
PNG
(CHEMBL4094868)
Show SMILES O=C(NCCOc1ccc2ccc(=O)oc2c1)C1CCn2c1ccc2C(=O)c1ccccc1
PDB
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9.40n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50230200
PNG
(CHEMBL4079848)
Show SMILES CC(C(=O)NCCOc1ccc2ccc(=O)oc2c1)c1cccc(c1)C(=O)c1ccccc1
PDB
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9.5n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50230203
PNG
(CHEMBL4067437)
Show SMILES COc1ccc2cc(ccc2c1)[C@H](C)C(=O)NCCOc1ccc2ccc(=O)oc2c1 |r|
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9.80n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

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



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

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


(Homo sapiens (Human))
BDBM50230198
PNG
(CHEMBL4087725)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCOc3ccc4ccc(=O)oc4c3)c2c1
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20n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

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


(Homo sapiens (Human))
BDBM50230196
PNG
(CHEMBL4096350)
Show SMILES CC(C(=O)NCCOc1ccc2oc(=O)ccc2c1)c1ccc(c(F)c1)-c1ccccc1
PDB
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24n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

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


(Homo sapiens (Human))
BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
PDB
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25n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

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


(Homo sapiens (Human))
BDBM50230199
PNG
(CHEMBL4076291)
Show SMILES C[S+]([O-])c1ccc(\C=C2\C(C)=C(CC(=O)NCCOc3ccc4ccc(=O)oc4c3)c3cc(F)ccc23)cc1 |t:10|
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28n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

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


(Homo sapiens (Human))
BDBM50230207
PNG
(CHEMBL4069089)
Show SMILES Clc1cccc(Cl)c1Nc1ccccc1CC(=O)NCCOc1ccc2oc(=O)ccc2c1
PDB
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29n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

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


(Homo sapiens (Human))
BDBM50230193
PNG
(CHEMBL4097542)
Show SMILES C[S+]([O-])c1ccc(\C=C2\C(C)=C(CC(=O)NCCOc3ccc4oc(=O)ccc4c3)c3cc(F)ccc23)cc1 |t:10|
PDB
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31n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

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


(Homo sapiens (Human))
BDBM50230204
PNG
(CHEMBL4079507)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCOc3ccc4oc(=O)ccc4c3)c2c1
PDB
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31n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

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


(Homo sapiens (Human))
BDBM50230197
PNG
(CHEMBL4060402)
Show SMILES O=C(NCCOc1ccc2oc(=O)ccc2c1)C1CCn2c1ccc2C(=O)c1ccccc1
PDB
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32n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50230208
PNG
(CHEMBL4104094)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(=O)NCCOc1ccc2ccc(=O)oc2c1
PDB
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39n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

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


(Homo sapiens (Human))
BDBM50230194
PNG
(CHEMBL4082922)
Show SMILES CC(C(=O)NCCOc1ccc2oc(=O)ccc2c1)c1cccc(c1)C(=O)c1ccccc1
PDB
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55n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50230200
PNG
(CHEMBL4079848)
Show SMILES CC(C(=O)NCCOc1ccc2ccc(=O)oc2c1)c1cccc(c1)C(=O)c1ccccc1
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58n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50230204
PNG
(CHEMBL4079507)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCOc3ccc4oc(=O)ccc4c3)c2c1
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59n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(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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74n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50230203
PNG
(CHEMBL4067437)
Show SMILES COc1ccc2cc(ccc2c1)[C@H](C)C(=O)NCCOc1ccc2ccc(=O)oc2c1 |r|
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81n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50230201
PNG
(CHEMBL4103176)
Show SMILES Clc1cccc(Cl)c1Nc1ccccc1CC(=O)NCCOc1ccc2ccc(=O)oc2c1
PDB
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81n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50230193
PNG
(CHEMBL4097542)
Show SMILES C[S+]([O-])c1ccc(\C=C2\C(C)=C(CC(=O)NCCOc3ccc4oc(=O)ccc4c3)c3cc(F)ccc23)cc1 |t:10|
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82n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50230200
PNG
(CHEMBL4079848)
Show SMILES CC(C(=O)NCCOc1ccc2ccc(=O)oc2c1)c1cccc(c1)C(=O)c1ccccc1
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85n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

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


(Homo sapiens (Human))
BDBM50230201
PNG
(CHEMBL4103176)
Show SMILES Clc1cccc(Cl)c1Nc1ccccc1CC(=O)NCCOc1ccc2ccc(=O)oc2c1
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90n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50230207
PNG
(CHEMBL4069089)
Show SMILES Clc1cccc(Cl)c1Nc1ccccc1CC(=O)NCCOc1ccc2oc(=O)ccc2c1
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93n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50230193
PNG
(CHEMBL4097542)
Show SMILES C[S+]([O-])c1ccc(\C=C2\C(C)=C(CC(=O)NCCOc3ccc4oc(=O)ccc4c3)c3cc(F)ccc23)cc1 |t:10|
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>100n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50230202
PNG
(CHEMBL4063405)
Show SMILES CC(C(=O)NCCOc1ccc2ccc(=O)oc2c1)c1ccc(c(F)c1)-c1ccccc1
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>100n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50230195
PNG
(CHEMBL4100903)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(=O)NCCOc1ccc2oc(=O)ccc2c1
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>100n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50230196
PNG
(CHEMBL4096350)
Show SMILES CC(C(=O)NCCOc1ccc2oc(=O)ccc2c1)c1ccc(c(F)c1)-c1ccccc1
PDB
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>100n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50230197
PNG
(CHEMBL4060402)
Show SMILES O=C(NCCOc1ccc2oc(=O)ccc2c1)C1CCn2c1ccc2C(=O)c1ccccc1
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>100n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50230198
PNG
(CHEMBL4087725)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCOc3ccc4ccc(=O)oc4c3)c2c1
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>100n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50230199
PNG
(CHEMBL4076291)
Show SMILES C[S+]([O-])c1ccc(\C=C2\C(C)=C(CC(=O)NCCOc3ccc4ccc(=O)oc4c3)c3cc(F)ccc23)cc1 |t:10|
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>100n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50230200
PNG
(CHEMBL4079848)
Show SMILES CC(C(=O)NCCOc1ccc2ccc(=O)oc2c1)c1cccc(c1)C(=O)c1ccccc1
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>100n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50230201
PNG
(CHEMBL4103176)
Show SMILES Clc1cccc(Cl)c1Nc1ccccc1CC(=O)NCCOc1ccc2ccc(=O)oc2c1
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>100n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL




J Med Chem 60: 1159-1170 (2017)

More data for this
Ligand-Target Pair
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