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BDBM50131681 CHEMBL3628131

SMILES: Oc1ccc(CCOc2ccc(CCOC(=O)\C=C\c3ccc(O)c(O)c3)cc2)cc1

InChI Key: InChIKey=NMSYSZHLZBCYSN-WUXMJOGZSA-N

Data: 12 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 12 hits for monomerid = 50131681   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Carbonic anhydrase 6 (CA-VI)


(Homo sapiens (Human))
BDBM50131681
PNG
(CHEMBL3628131)
Show SMILES Oc1ccc(CCOc2ccc(CCOC(=O)\C=C\c3ccc(O)c(O)c3)cc2)cc1
Show InChI InChI=1S/C25H24O6/c26-21-7-1-18(2-8-21)13-15-30-22-9-3-19(4-10-22)14-16-31-25(29)12-6-20-5-11-23(27)24(28)17-20/h1-12,17,26-28H,13-16H2/b12-6+
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PubMed
560n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 6 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 23: 7181-8 (2015)


Article DOI: 10.1016/j.bmc.2015.10.014
BindingDB Entry DOI: 10.7270/Q29W0HB2
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (human))
BDBM50131681
PNG
(CHEMBL3628131)
Show SMILES Oc1ccc(CCOc2ccc(CCOC(=O)\C=C\c3ccc(O)c(O)c3)cc2)cc1
Show InChI InChI=1S/C25H24O6/c26-21-7-1-18(2-8-21)13-15-30-22-9-3-19(4-10-22)14-16-31-25(29)12-6-20-5-11-23(27)24(28)17-20/h1-12,17,26-28H,13-16H2/b12-6+
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640n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 23: 7181-8 (2015)


Article DOI: 10.1016/j.bmc.2015.10.014
BindingDB Entry DOI: 10.7270/Q29W0HB2
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM50131681
PNG
(CHEMBL3628131)
Show SMILES Oc1ccc(CCOc2ccc(CCOC(=O)\C=C\c3ccc(O)c(O)c3)cc2)cc1
Show InChI InChI=1S/C25H24O6/c26-21-7-1-18(2-8-21)13-15-30-22-9-3-19(4-10-22)14-16-31-25(29)12-6-20-5-11-23(27)24(28)17-20/h1-12,17,26-28H,13-16H2/b12-6+
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730n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 23: 7181-8 (2015)


Article DOI: 10.1016/j.bmc.2015.10.014
BindingDB Entry DOI: 10.7270/Q29W0HB2
More data for this
Ligand-Target Pair
Carbonic Anhydrase VB


(Homo sapiens (human))
BDBM50131681
PNG
(CHEMBL3628131)
Show SMILES Oc1ccc(CCOc2ccc(CCOC(=O)\C=C\c3ccc(O)c(O)c3)cc2)cc1
Show InChI InChI=1S/C25H24O6/c26-21-7-1-18(2-8-21)13-15-30-22-9-3-19(4-10-22)14-16-31-25(29)12-6-20-5-11-23(27)24(28)17-20/h1-12,17,26-28H,13-16H2/b12-6+
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740n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 5B preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 23: 7181-8 (2015)


Article DOI: 10.1016/j.bmc.2015.10.014
BindingDB Entry DOI: 10.7270/Q29W0HB2
More data for this
Ligand-Target Pair
Carbonic Anhydrase VA


(Homo sapiens (human))
BDBM50131681
PNG
(CHEMBL3628131)
Show SMILES Oc1ccc(CCOc2ccc(CCOC(=O)\C=C\c3ccc(O)c(O)c3)cc2)cc1
Show InChI InChI=1S/C25H24O6/c26-21-7-1-18(2-8-21)13-15-30-22-9-3-19(4-10-22)14-16-31-25(29)12-6-20-5-11-23(27)24(28)17-20/h1-12,17,26-28H,13-16H2/b12-6+
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790n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 5A preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 23: 7181-8 (2015)


Article DOI: 10.1016/j.bmc.2015.10.014
BindingDB Entry DOI: 10.7270/Q29W0HB2
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIII


(Mus musculus (mouse))
BDBM50131681
PNG
(CHEMBL3628131)
Show SMILES Oc1ccc(CCOc2ccc(CCOC(=O)\C=C\c3ccc(O)c(O)c3)cc2)cc1
Show InChI InChI=1S/C25H24O6/c26-21-7-1-18(2-8-21)13-15-30-22-9-3-19(4-10-22)14-16-31-25(29)12-6-20-5-11-23(27)24(28)17-20/h1-12,17,26-28H,13-16H2/b12-6+
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840n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of mouse carbonic anhydrase 13 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 23: 7181-8 (2015)


Article DOI: 10.1016/j.bmc.2015.10.014
BindingDB Entry DOI: 10.7270/Q29W0HB2
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50131681
PNG
(CHEMBL3628131)
Show SMILES Oc1ccc(CCOc2ccc(CCOC(=O)\C=C\c3ccc(O)c(O)c3)cc2)cc1
Show InChI InChI=1S/C25H24O6/c26-21-7-1-18(2-8-21)13-15-30-22-9-3-19(4-10-22)14-16-31-25(29)12-6-20-5-11-23(27)24(28)17-20/h1-12,17,26-28H,13-16H2/b12-6+
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930n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


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


Bioorg Med Chem 23: 7181-8 (2015)


Article DOI: 10.1016/j.bmc.2015.10.014
BindingDB Entry DOI: 10.7270/Q29W0HB2
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50131681
PNG
(CHEMBL3628131)
Show SMILES Oc1ccc(CCOc2ccc(CCOC(=O)\C=C\c3ccc(O)c(O)c3)cc2)cc1
Show InChI InChI=1S/C25H24O6/c26-21-7-1-18(2-8-21)13-15-30-22-9-3-19(4-10-22)14-16-31-25(29)12-6-20-5-11-23(27)24(28)17-20/h1-12,17,26-28H,13-16H2/b12-6+
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5.23E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


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


Bioorg Med Chem 23: 7181-8 (2015)


Article DOI: 10.1016/j.bmc.2015.10.014
BindingDB Entry DOI: 10.7270/Q29W0HB2
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50131681
PNG
(CHEMBL3628131)
Show SMILES Oc1ccc(CCOc2ccc(CCOC(=O)\C=C\c3ccc(O)c(O)c3)cc2)cc1
Show InChI InChI=1S/C25H24O6/c26-21-7-1-18(2-8-21)13-15-30-22-9-3-19(4-10-22)14-16-31-25(29)12-6-20-5-11-23(27)24(28)17-20/h1-12,17,26-28H,13-16H2/b12-6+
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8.05E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


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


Bioorg Med Chem 23: 7181-8 (2015)


Article DOI: 10.1016/j.bmc.2015.10.014
BindingDB Entry DOI: 10.7270/Q29W0HB2
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (human))
BDBM50131681
PNG
(CHEMBL3628131)
Show SMILES Oc1ccc(CCOc2ccc(CCOC(=O)\C=C\c3ccc(O)c(O)c3)cc2)cc1
Show InChI InChI=1S/C25H24O6/c26-21-7-1-18(2-8-21)13-15-30-22-9-3-19(4-10-22)14-16-31-25(29)12-6-20-5-11-23(27)24(28)17-20/h1-12,17,26-28H,13-16H2/b12-6+
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2.41E+4n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 4 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 23: 7181-8 (2015)


Article DOI: 10.1016/j.bmc.2015.10.014
BindingDB Entry DOI: 10.7270/Q29W0HB2
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50131681
PNG
(CHEMBL3628131)
Show SMILES Oc1ccc(CCOc2ccc(CCOC(=O)\C=C\c3ccc(O)c(O)c3)cc2)cc1
Show InChI InChI=1S/C25H24O6/c26-21-7-1-18(2-8-21)13-15-30-22-9-3-19(4-10-22)14-16-31-25(29)12-6-20-5-11-23(27)24(28)17-20/h1-12,17,26-28H,13-16H2/b12-6+
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>5.00E+4n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 23: 7181-8 (2015)


Article DOI: 10.1016/j.bmc.2015.10.014
BindingDB Entry DOI: 10.7270/Q29W0HB2
More data for this
Ligand-Target Pair
Carbonic Anhydrase III


(Homo sapiens (human))
BDBM50131681
PNG
(CHEMBL3628131)
Show SMILES Oc1ccc(CCOc2ccc(CCOC(=O)\C=C\c3ccc(O)c(O)c3)cc2)cc1
Show InChI InChI=1S/C25H24O6/c26-21-7-1-18(2-8-21)13-15-30-22-9-3-19(4-10-22)14-16-31-25(29)12-6-20-5-11-23(27)24(28)17-20/h1-12,17,26-28H,13-16H2/b12-6+
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>5.00E+4n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 3 preincubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 23: 7181-8 (2015)


Article DOI: 10.1016/j.bmc.2015.10.014
BindingDB Entry DOI: 10.7270/Q29W0HB2
More data for this
Ligand-Target Pair