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BDBM50352644 CHEMBL1822700

SMILES: CCN(CC)c1ccc2c(Oc3cc(ccc3C22N(C(=O)c3ccccc23)c2cccc(c2)S(N)(=O)=O)N(CC)CC)c1

InChI Key: InChIKey=NJYTXODBJNKKHC-UHFFFAOYSA-N

Data: 13 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 13 hits for monomerid = 50352644   
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))
BDBM50352644
PNG
(CHEMBL1822700)
Show SMILES CCN(CC)c1ccc2c(Oc3cc(ccc3C22N(C(=O)c3ccccc23)c2cccc(c2)S(N)(=O)=O)N(CC)CC)c1
Show InChI InChI=1S/C34H36N4O4S/c1-5-36(6-2)23-16-18-29-31(21-23)42-32-22-24(37(7-3)8-4)17-19-30(32)34(29)28-15-10-9-14-27(28)33(39)38(34)25-12-11-13-26(20-25)43(35,40)41/h9-22H,5-8H2,1-4H3,(H2,35,40,41)
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8.40n/an/an/an/an/an/a7.5n/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 14 preincubated for 15 mins at pH 7.5 by stopped flow CO2 hydration method


Bioorg Med Chem Lett 21: 5210-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.045
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50352644
PNG
(CHEMBL1822700)
Show SMILES CCN(CC)c1ccc2c(Oc3cc(ccc3C22N(C(=O)c3ccccc23)c2cccc(c2)S(N)(=O)=O)N(CC)CC)c1
Show InChI InChI=1S/C34H36N4O4S/c1-5-36(6-2)23-16-18-29-31(21-23)42-32-22-24(37(7-3)8-4)17-19-30(32)34(29)28-15-10-9-14-27(28)33(39)38(34)25-12-11-13-26(20-25)43(35,40)41/h9-22H,5-8H2,1-4H3,(H2,35,40,41)
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10.5n/an/an/an/an/an/a7.5n/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 preincubated for 15 mins at pH 7.5 by stopped flow CO2 hydration method


Bioorg Med Chem Lett 21: 5210-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.045
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50352644
PNG
(CHEMBL1822700)
Show SMILES CCN(CC)c1ccc2c(Oc3cc(ccc3C22N(C(=O)c3ccccc23)c2cccc(c2)S(N)(=O)=O)N(CC)CC)c1
Show InChI InChI=1S/C34H36N4O4S/c1-5-36(6-2)23-16-18-29-31(21-23)42-32-22-24(37(7-3)8-4)17-19-30(32)34(29)28-15-10-9-14-27(28)33(39)38(34)25-12-11-13-26(20-25)43(35,40)41/h9-22H,5-8H2,1-4H3,(H2,35,40,41)
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12.1n/an/an/an/an/an/a7.5n/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 preincubated for 15 mins at pH 7.5 by stopped flow CO2 hydration method


Bioorg Med Chem Lett 21: 5210-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.045
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50352644
PNG
(CHEMBL1822700)
Show SMILES CCN(CC)c1ccc2c(Oc3cc(ccc3C22N(C(=O)c3ccccc23)c2cccc(c2)S(N)(=O)=O)N(CC)CC)c1
Show InChI InChI=1S/C34H36N4O4S/c1-5-36(6-2)23-16-18-29-31(21-23)42-32-22-24(37(7-3)8-4)17-19-30(32)34(29)28-15-10-9-14-27(28)33(39)38(34)25-12-11-13-26(20-25)43(35,40)41/h9-22H,5-8H2,1-4H3,(H2,35,40,41)
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21.5n/an/an/an/an/an/a7.5n/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 preincubated for 15 mins at pH 7.5 by stopped flow CO2 hydration method


Bioorg Med Chem Lett 21: 5210-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.045
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50352644
PNG
(CHEMBL1822700)
Show SMILES CCN(CC)c1ccc2c(Oc3cc(ccc3C22N(C(=O)c3ccccc23)c2cccc(c2)S(N)(=O)=O)N(CC)CC)c1
Show InChI InChI=1S/C34H36N4O4S/c1-5-36(6-2)23-16-18-29-31(21-23)42-32-22-24(37(7-3)8-4)17-19-30(32)34(29)28-15-10-9-14-27(28)33(39)38(34)25-12-11-13-26(20-25)43(35,40)41/h9-22H,5-8H2,1-4H3,(H2,35,40,41)
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24n/an/an/an/an/an/a7.5n/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 preincubated for 15 mins at pH 7.5 by stopped flow CO2 hydration method


Bioorg Med Chem Lett 21: 5210-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.045
More data for this
Ligand-Target Pair
Carbonic anhydrase 13 (CA XIII)


(Homo sapiens (Human))
BDBM50352644
PNG
(CHEMBL1822700)
Show SMILES CCN(CC)c1ccc2c(Oc3cc(ccc3C22N(C(=O)c3ccccc23)c2cccc(c2)S(N)(=O)=O)N(CC)CC)c1
Show InChI InChI=1S/C34H36N4O4S/c1-5-36(6-2)23-16-18-29-31(21-23)42-32-22-24(37(7-3)8-4)17-19-30(32)34(29)28-15-10-9-14-27(28)33(39)38(34)25-12-11-13-26(20-25)43(35,40)41/h9-22H,5-8H2,1-4H3,(H2,35,40,41)
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236n/an/an/an/an/an/a7.5n/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 13 preincubated for 15 mins at pH 7.5 by stopped flow CO2 hydration method


Bioorg Med Chem Lett 21: 5210-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.045
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50352644
PNG
(CHEMBL1822700)
Show SMILES CCN(CC)c1ccc2c(Oc3cc(ccc3C22N(C(=O)c3ccccc23)c2cccc(c2)S(N)(=O)=O)N(CC)CC)c1
Show InChI InChI=1S/C34H36N4O4S/c1-5-36(6-2)23-16-18-29-31(21-23)42-32-22-24(37(7-3)8-4)17-19-30(32)34(29)28-15-10-9-14-27(28)33(39)38(34)25-12-11-13-26(20-25)43(35,40)41/h9-22H,5-8H2,1-4H3,(H2,35,40,41)
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311n/an/an/an/an/an/a7.5n/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 preincubated for 15 mins at pH 7.5 by stopped flow CO2 hydration method


Bioorg Med Chem Lett 21: 5210-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.045
More data for this
Ligand-Target Pair
Carbonic Anhydrase VB


(Homo sapiens (Human))
BDBM50352644
PNG
(CHEMBL1822700)
Show SMILES CCN(CC)c1ccc2c(Oc3cc(ccc3C22N(C(=O)c3ccccc23)c2cccc(c2)S(N)(=O)=O)N(CC)CC)c1
Show InChI InChI=1S/C34H36N4O4S/c1-5-36(6-2)23-16-18-29-31(21-23)42-32-22-24(37(7-3)8-4)17-19-30(32)34(29)28-15-10-9-14-27(28)33(39)38(34)25-12-11-13-26(20-25)43(35,40)41/h9-22H,5-8H2,1-4H3,(H2,35,40,41)
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321n/an/an/an/an/an/a7.5n/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 5B preincubated for 15 mins at pH 7.5 by stopped flow CO2 hydration method


Bioorg Med Chem Lett 21: 5210-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.045
More data for this
Ligand-Target Pair
Carbonic Anhydrase VA


(Homo sapiens (Human))
BDBM50352644
PNG
(CHEMBL1822700)
Show SMILES CCN(CC)c1ccc2c(Oc3cc(ccc3C22N(C(=O)c3ccccc23)c2cccc(c2)S(N)(=O)=O)N(CC)CC)c1
Show InChI InChI=1S/C34H36N4O4S/c1-5-36(6-2)23-16-18-29-31(21-23)42-32-22-24(37(7-3)8-4)17-19-30(32)34(29)28-15-10-9-14-27(28)33(39)38(34)25-12-11-13-26(20-25)43(35,40)41/h9-22H,5-8H2,1-4H3,(H2,35,40,41)
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347n/an/an/an/an/an/a7.5n/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 5A preincubated for 15 mins at pH 7.5 by stopped flow CO2 hydration method


Bioorg Med Chem Lett 21: 5210-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.045
More data for this
Ligand-Target Pair
Carbonic anhydrase 6 (CA-VI)


(Homo sapiens (Human))
BDBM50352644
PNG
(CHEMBL1822700)
Show SMILES CCN(CC)c1ccc2c(Oc3cc(ccc3C22N(C(=O)c3ccccc23)c2cccc(c2)S(N)(=O)=O)N(CC)CC)c1
Show InChI InChI=1S/C34H36N4O4S/c1-5-36(6-2)23-16-18-29-31(21-23)42-32-22-24(37(7-3)8-4)17-19-30(32)34(29)28-15-10-9-14-27(28)33(39)38(34)25-12-11-13-26(20-25)43(35,40)41/h9-22H,5-8H2,1-4H3,(H2,35,40,41)
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543n/an/an/an/an/an/a7.5n/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 6 preincubated for 15 mins at pH 7.5 by stopped flow CO2 hydration method


Bioorg Med Chem Lett 21: 5210-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.045
More data for this
Ligand-Target Pair
beta-Carbonic Anhydrase


(Candida albicans (Yeast))
BDBM50352644
PNG
(CHEMBL1822700)
Show SMILES CCN(CC)c1ccc2c(Oc3cc(ccc3C22N(C(=O)c3ccccc23)c2cccc(c2)S(N)(=O)=O)N(CC)CC)c1
Show InChI InChI=1S/C34H36N4O4S/c1-5-36(6-2)23-16-18-29-31(21-23)42-32-22-24(37(7-3)8-4)17-19-30(32)34(29)28-15-10-9-14-27(28)33(39)38(34)25-12-11-13-26(20-25)43(35,40)41/h9-22H,5-8H2,1-4H3,(H2,35,40,41)
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4.10E+3n/an/an/an/an/an/a8.3n/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans carbonic anhydrase preincubated for 15 mins at pH 8.3 by stopped flow CO2 hydration method


Bioorg Med Chem Lett 21: 5210-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.045
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50352644
PNG
(CHEMBL1822700)
Show SMILES CCN(CC)c1ccc2c(Oc3cc(ccc3C22N(C(=O)c3ccccc23)c2cccc(c2)S(N)(=O)=O)N(CC)CC)c1
Show InChI InChI=1S/C34H36N4O4S/c1-5-36(6-2)23-16-18-29-31(21-23)42-32-22-24(37(7-3)8-4)17-19-30(32)34(29)28-15-10-9-14-27(28)33(39)38(34)25-12-11-13-26(20-25)43(35,40)41/h9-22H,5-8H2,1-4H3,(H2,35,40,41)
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6.74E+3n/an/an/an/an/an/a7.5n/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 4 preincubated for 15 mins at pH 7.5 by stopped flow CO2 hydration method


Bioorg Med Chem Lett 21: 5210-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.045
More data for this
Ligand-Target Pair
Carbonic Anhydrase III


(Homo sapiens (Human))
BDBM50352644
PNG
(CHEMBL1822700)
Show SMILES CCN(CC)c1ccc2c(Oc3cc(ccc3C22N(C(=O)c3ccccc23)c2cccc(c2)S(N)(=O)=O)N(CC)CC)c1
Show InChI InChI=1S/C34H36N4O4S/c1-5-36(6-2)23-16-18-29-31(21-23)42-32-22-24(37(7-3)8-4)17-19-30(32)34(29)28-15-10-9-14-27(28)33(39)38(34)25-12-11-13-26(20-25)43(35,40)41/h9-22H,5-8H2,1-4H3,(H2,35,40,41)
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3.45E+4n/an/an/an/an/an/a7.5n/a



Ecole Nationale Sup£rieure de Chimie de Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 3 preincubated for 15 mins at pH 7.5 by stopped flow CO2 hydration method


Bioorg Med Chem Lett 21: 5210-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.045
More data for this
Ligand-Target Pair