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BDBM50131682 CHEMBL3628132

SMILES: Oc1cccc(CCOc2cccc(CCOC(=O)\C=C\c3ccc(O)c(O)c3)c2)c1

InChI Key: InChIKey=NIXPUWCVVMXORF-CSKARUKUSA-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 = 50131682   
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 XIV


(Homo sapiens (human))
BDBM50131682
PNG
(CHEMBL3628132)
Show SMILES Oc1cccc(CCOc2cccc(CCOC(=O)\C=C\c3ccc(O)c(O)c3)c2)c1
Show InChI InChI=1S/C25H24O6/c26-21-5-1-3-18(15-21)11-13-30-22-6-2-4-19(16-22)12-14-31-25(29)10-8-20-7-9-23(27)24(28)17-20/h1-10,15-17,26-28H,11-14H2/b10-8+
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600n/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 6 (CA-VI)


(Homo sapiens (Human))
BDBM50131682
PNG
(CHEMBL3628132)
Show SMILES Oc1cccc(CCOc2cccc(CCOC(=O)\C=C\c3ccc(O)c(O)c3)c2)c1
Show InChI InChI=1S/C25H24O6/c26-21-5-1-3-18(15-21)11-13-30-22-6-2-4-19(16-22)12-14-31-25(29)10-8-20-7-9-23(27)24(28)17-20/h1-10,15-17,26-28H,11-14H2/b10-8+
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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 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 7


(Homo sapiens (human))
BDBM50131682
PNG
(CHEMBL3628132)
Show SMILES Oc1cccc(CCOc2cccc(CCOC(=O)\C=C\c3ccc(O)c(O)c3)c2)c1
Show InChI InChI=1S/C25H24O6/c26-21-5-1-3-18(15-21)11-13-30-22-6-2-4-19(16-22)12-14-31-25(29)10-8-20-7-9-23(27)24(28)17-20/h1-10,15-17,26-28H,11-14H2/b10-8+
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820n/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 VA


(Homo sapiens (human))
BDBM50131682
PNG
(CHEMBL3628132)
Show SMILES Oc1cccc(CCOc2cccc(CCOC(=O)\C=C\c3ccc(O)c(O)c3)c2)c1
Show InChI InChI=1S/C25H24O6/c26-21-5-1-3-18(15-21)11-13-30-22-6-2-4-19(16-22)12-14-31-25(29)10-8-20-7-9-23(27)24(28)17-20/h1-10,15-17,26-28H,11-14H2/b10-8+
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850n/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 VB


(Homo sapiens (human))
BDBM50131682
PNG
(CHEMBL3628132)
Show SMILES Oc1cccc(CCOc2cccc(CCOC(=O)\C=C\c3ccc(O)c(O)c3)c2)c1
Show InChI InChI=1S/C25H24O6/c26-21-5-1-3-18(15-21)11-13-30-22-6-2-4-19(16-22)12-14-31-25(29)10-8-20-7-9-23(27)24(28)17-20/h1-10,15-17,26-28H,11-14H2/b10-8+
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880n/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 XIII


(Mus musculus (mouse))
BDBM50131682
PNG
(CHEMBL3628132)
Show SMILES Oc1cccc(CCOc2cccc(CCOC(=O)\C=C\c3ccc(O)c(O)c3)c2)c1
Show InChI InChI=1S/C25H24O6/c26-21-5-1-3-18(15-21)11-13-30-22-6-2-4-19(16-22)12-14-31-25(29)10-8-20-7-9-23(27)24(28)17-20/h1-10,15-17,26-28H,11-14H2/b10-8+
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900n/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))
BDBM50131682
PNG
(CHEMBL3628132)
Show SMILES Oc1cccc(CCOc2cccc(CCOC(=O)\C=C\c3ccc(O)c(O)c3)c2)c1
Show InChI InChI=1S/C25H24O6/c26-21-5-1-3-18(15-21)11-13-30-22-6-2-4-19(16-22)12-14-31-25(29)10-8-20-7-9-23(27)24(28)17-20/h1-10,15-17,26-28H,11-14H2/b10-8+
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970n/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))
BDBM50131682
PNG
(CHEMBL3628132)
Show SMILES Oc1cccc(CCOc2cccc(CCOC(=O)\C=C\c3ccc(O)c(O)c3)c2)c1
Show InChI InChI=1S/C25H24O6/c26-21-5-1-3-18(15-21)11-13-30-22-6-2-4-19(16-22)12-14-31-25(29)10-8-20-7-9-23(27)24(28)17-20/h1-10,15-17,26-28H,11-14H2/b10-8+
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9.62E+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))
BDBM50131682
PNG
(CHEMBL3628132)
Show SMILES Oc1cccc(CCOc2cccc(CCOC(=O)\C=C\c3ccc(O)c(O)c3)c2)c1
Show InChI InChI=1S/C25H24O6/c26-21-5-1-3-18(15-21)11-13-30-22-6-2-4-19(16-22)12-14-31-25(29)10-8-20-7-9-23(27)24(28)17-20/h1-10,15-17,26-28H,11-14H2/b10-8+
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2.31E+4n/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))
BDBM50131682
PNG
(CHEMBL3628132)
Show SMILES Oc1cccc(CCOc2cccc(CCOC(=O)\C=C\c3ccc(O)c(O)c3)c2)c1
Show InChI InChI=1S/C25H24O6/c26-21-5-1-3-18(15-21)11-13-30-22-6-2-4-19(16-22)12-14-31-25(29)10-8-20-7-9-23(27)24(28)17-20/h1-10,15-17,26-28H,11-14H2/b10-8+
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3.32E+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))
BDBM50131682
PNG
(CHEMBL3628132)
Show SMILES Oc1cccc(CCOc2cccc(CCOC(=O)\C=C\c3ccc(O)c(O)c3)c2)c1
Show InChI InChI=1S/C25H24O6/c26-21-5-1-3-18(15-21)11-13-30-22-6-2-4-19(16-22)12-14-31-25(29)10-8-20-7-9-23(27)24(28)17-20/h1-10,15-17,26-28H,11-14H2/b10-8+
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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))
BDBM50131682
PNG
(CHEMBL3628132)
Show SMILES Oc1cccc(CCOc2cccc(CCOC(=O)\C=C\c3ccc(O)c(O)c3)c2)c1
Show InChI InChI=1S/C25H24O6/c26-21-5-1-3-18(15-21)11-13-30-22-6-2-4-19(16-22)12-14-31-25(29)10-8-20-7-9-23(27)24(28)17-20/h1-10,15-17,26-28H,11-14H2/b10-8+
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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