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BDBM50239271 CHEMBL4069601

SMILES: COc1cc2CCN(C(c3ccccc3)c2cc1OC)C(=O)c1ccc(cc1)S(N)(=O)=O

InChI Key: InChIKey=SBTZWOUSCGFJJH-UHFFFAOYSA-N

Data: 18 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 18 hits for monomerid = 50239271   
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))
BDBM50239271
PNG
(CHEMBL4069601)
Show SMILES COc1cc2CCN(C(c3ccccc3)c2cc1OC)C(=O)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C24H24N2O5S/c1-30-21-14-18-12-13-26(24(27)17-8-10-19(11-9-17)32(25,28)29)23(16-6-4-3-5-7-16)20(18)15-22(21)31-2/h3-11,14-15,23H,12-13H2,1-2H3,(H2,25,28,29)
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4.30n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 14 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay


J Med Chem 60: 4316-4326 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00264
BindingDB Entry DOI: 10.7270/Q2RB76RW
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50239271
PNG
(CHEMBL4069601)
Show SMILES COc1cc2CCN(C(c3ccccc3)c2cc1OC)C(=O)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C24H24N2O5S/c1-30-21-14-18-12-13-26(24(27)17-8-10-19(11-9-17)32(25,28)29)23(16-6-4-3-5-7-16)20(18)15-22(21)31-2/h3-11,14-15,23H,12-13H2,1-2H3,(H2,25,28,29)
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4.30n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 14 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay


J Med Chem 60: 4316-4326 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00264
BindingDB Entry DOI: 10.7270/Q2RB76RW
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50239271
PNG
(CHEMBL4069601)
Show SMILES COc1cc2CCN(C(c3ccccc3)c2cc1OC)C(=O)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C24H24N2O5S/c1-30-21-14-18-12-13-26(24(27)17-8-10-19(11-9-17)32(25,28)29)23(16-6-4-3-5-7-16)20(18)15-22(21)31-2/h3-11,14-15,23H,12-13H2,1-2H3,(H2,25,28,29)
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4.30n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 14 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay


J Med Chem 60: 4316-4326 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00264
BindingDB Entry DOI: 10.7270/Q2RB76RW
More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50239271
PNG
(CHEMBL4069601)
Show SMILES COc1cc2CCN(C(c3ccccc3)c2cc1OC)C(=O)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C24H24N2O5S/c1-30-21-14-18-12-13-26(24(27)17-8-10-19(11-9-17)32(25,28)29)23(16-6-4-3-5-7-16)20(18)15-22(21)31-2/h3-11,14-15,23H,12-13H2,1-2H3,(H2,25,28,29)
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4.80n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay


J Med Chem 60: 4316-4326 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00264
BindingDB Entry DOI: 10.7270/Q2RB76RW
More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50239271
PNG
(CHEMBL4069601)
Show SMILES COc1cc2CCN(C(c3ccccc3)c2cc1OC)C(=O)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C24H24N2O5S/c1-30-21-14-18-12-13-26(24(27)17-8-10-19(11-9-17)32(25,28)29)23(16-6-4-3-5-7-16)20(18)15-22(21)31-2/h3-11,14-15,23H,12-13H2,1-2H3,(H2,25,28,29)
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4.90n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes


J Med Chem 60: 4316-4326 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00264
BindingDB Entry DOI: 10.7270/Q2RB76RW
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50239271
PNG
(CHEMBL4069601)
Show SMILES COc1cc2CCN(C(c3ccccc3)c2cc1OC)C(=O)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C24H24N2O5S/c1-30-21-14-18-12-13-26(24(27)17-8-10-19(11-9-17)32(25,28)29)23(16-6-4-3-5-7-16)20(18)15-22(21)31-2/h3-11,14-15,23H,12-13H2,1-2H3,(H2,25,28,29)
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4.90n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay


J Med Chem 60: 4316-4326 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00264
BindingDB Entry DOI: 10.7270/Q2RB76RW
More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50239271
PNG
(CHEMBL4069601)
Show SMILES COc1cc2CCN(C(c3ccccc3)c2cc1OC)C(=O)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C24H24N2O5S/c1-30-21-14-18-12-13-26(24(27)17-8-10-19(11-9-17)32(25,28)29)23(16-6-4-3-5-7-16)20(18)15-22(21)31-2/h3-11,14-15,23H,12-13H2,1-2H3,(H2,25,28,29)
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5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay


J Med Chem 60: 4316-4326 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00264
BindingDB Entry DOI: 10.7270/Q2RB76RW
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50239271
PNG
(CHEMBL4069601)
Show SMILES COc1cc2CCN(C(c3ccccc3)c2cc1OC)C(=O)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C24H24N2O5S/c1-30-21-14-18-12-13-26(24(27)17-8-10-19(11-9-17)32(25,28)29)23(16-6-4-3-5-7-16)20(18)15-22(21)31-2/h3-11,14-15,23H,12-13H2,1-2H3,(H2,25,28,29)
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5.40n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay


J Med Chem 60: 4316-4326 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00264
BindingDB Entry DOI: 10.7270/Q2RB76RW
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50239271
PNG
(CHEMBL4069601)
Show SMILES COc1cc2CCN(C(c3ccccc3)c2cc1OC)C(=O)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C24H24N2O5S/c1-30-21-14-18-12-13-26(24(27)17-8-10-19(11-9-17)32(25,28)29)23(16-6-4-3-5-7-16)20(18)15-22(21)31-2/h3-11,14-15,23H,12-13H2,1-2H3,(H2,25,28,29)
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6.90n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay


J Med Chem 60: 4316-4326 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00264
BindingDB Entry DOI: 10.7270/Q2RB76RW
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50239271
PNG
(CHEMBL4069601)
Show SMILES COc1cc2CCN(C(c3ccccc3)c2cc1OC)C(=O)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C24H24N2O5S/c1-30-21-14-18-12-13-26(24(27)17-8-10-19(11-9-17)32(25,28)29)23(16-6-4-3-5-7-16)20(18)15-22(21)31-2/h3-11,14-15,23H,12-13H2,1-2H3,(H2,25,28,29)
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7.30n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay


J Med Chem 60: 4316-4326 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00264
BindingDB Entry DOI: 10.7270/Q2RB76RW
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50239271
PNG
(CHEMBL4069601)
Show SMILES COc1cc2CCN(C(c3ccccc3)c2cc1OC)C(=O)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C24H24N2O5S/c1-30-21-14-18-12-13-26(24(27)17-8-10-19(11-9-17)32(25,28)29)23(16-6-4-3-5-7-16)20(18)15-22(21)31-2/h3-11,14-15,23H,12-13H2,1-2H3,(H2,25,28,29)
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8.90n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay


J Med Chem 60: 4316-4326 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00264
BindingDB Entry DOI: 10.7270/Q2RB76RW
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50239271
PNG
(CHEMBL4069601)
Show SMILES COc1cc2CCN(C(c3ccccc3)c2cc1OC)C(=O)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C24H24N2O5S/c1-30-21-14-18-12-13-26(24(27)17-8-10-19(11-9-17)32(25,28)29)23(16-6-4-3-5-7-16)20(18)15-22(21)31-2/h3-11,14-15,23H,12-13H2,1-2H3,(H2,25,28,29)
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9.20n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay


J Med Chem 60: 4316-4326 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00264
BindingDB Entry DOI: 10.7270/Q2RB76RW
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50239271
PNG
(CHEMBL4069601)
Show SMILES COc1cc2CCN(C(c3ccccc3)c2cc1OC)C(=O)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C24H24N2O5S/c1-30-21-14-18-12-13-26(24(27)17-8-10-19(11-9-17)32(25,28)29)23(16-6-4-3-5-7-16)20(18)15-22(21)31-2/h3-11,14-15,23H,12-13H2,1-2H3,(H2,25,28,29)
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16n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay


J Med Chem 60: 4316-4326 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00264
BindingDB Entry DOI: 10.7270/Q2RB76RW
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50239271
PNG
(CHEMBL4069601)
Show SMILES COc1cc2CCN(C(c3ccccc3)c2cc1OC)C(=O)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C24H24N2O5S/c1-30-21-14-18-12-13-26(24(27)17-8-10-19(11-9-17)32(25,28)29)23(16-6-4-3-5-7-16)20(18)15-22(21)31-2/h3-11,14-15,23H,12-13H2,1-2H3,(H2,25,28,29)
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16n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay


J Med Chem 60: 4316-4326 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00264
BindingDB Entry DOI: 10.7270/Q2RB76RW
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50239271
PNG
(CHEMBL4069601)
Show SMILES COc1cc2CCN(C(c3ccccc3)c2cc1OC)C(=O)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C24H24N2O5S/c1-30-21-14-18-12-13-26(24(27)17-8-10-19(11-9-17)32(25,28)29)23(16-6-4-3-5-7-16)20(18)15-22(21)31-2/h3-11,14-15,23H,12-13H2,1-2H3,(H2,25,28,29)
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17n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay


J Med Chem 60: 4316-4326 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00264
BindingDB Entry DOI: 10.7270/Q2RB76RW
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50239271
PNG
(CHEMBL4069601)
Show SMILES COc1cc2CCN(C(c3ccccc3)c2cc1OC)C(=O)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C24H24N2O5S/c1-30-21-14-18-12-13-26(24(27)17-8-10-19(11-9-17)32(25,28)29)23(16-6-4-3-5-7-16)20(18)15-22(21)31-2/h3-11,14-15,23H,12-13H2,1-2H3,(H2,25,28,29)
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20n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay


J Med Chem 60: 4316-4326 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00264
BindingDB Entry DOI: 10.7270/Q2RB76RW
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50239271
PNG
(CHEMBL4069601)
Show SMILES COc1cc2CCN(C(c3ccccc3)c2cc1OC)C(=O)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C24H24N2O5S/c1-30-21-14-18-12-13-26(24(27)17-8-10-19(11-9-17)32(25,28)29)23(16-6-4-3-5-7-16)20(18)15-22(21)31-2/h3-11,14-15,23H,12-13H2,1-2H3,(H2,25,28,29)
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46n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay


J Med Chem 60: 4316-4326 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00264
BindingDB Entry DOI: 10.7270/Q2RB76RW
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50239271
PNG
(CHEMBL4069601)
Show SMILES COc1cc2CCN(C(c3ccccc3)c2cc1OC)C(=O)c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C24H24N2O5S/c1-30-21-14-18-12-13-26(24(27)17-8-10-19(11-9-17)32(25,28)29)23(16-6-4-3-5-7-16)20(18)15-22(21)31-2/h3-11,14-15,23H,12-13H2,1-2H3,(H2,25,28,29)
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PubMed
60n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Messina

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay


J Med Chem 60: 4316-4326 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00264
BindingDB Entry DOI: 10.7270/Q2RB76RW
More data for this
Ligand-Target Pair