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BDBM50107367 CHEMBL3601392

SMILES: COc1ccc(cc1)C1=NN(C(C1)c1c(C)nn(c1Cl)-c1ccc(cc1)S(N)(=O)=O)c1ccc(cc1)S(N)(=O)=O

InChI Key: InChIKey=CWLSBWCZNQYTAO-UHFFFAOYNA-N

Data: 4 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 4 hits for monomerid = 50107367   
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 2


(Homo sapiens (Human))
BDBM50107367
PNG
(CHEMBL3601392)
Show SMILES COc1ccc(cc1)C1=NN(C(C1)c1c(C)nn(c1Cl)-c1ccc(cc1)S(N)(=O)=O)c1ccc(cc1)S(N)(=O)=O |t:9|
Show InChI InChI=1/C26H25ClN6O5S2/c1-16-25(26(27)33(30-16)19-7-13-22(14-8-19)40(29,36)37)24-15-23(17-3-9-20(38-2)10-4-17)31-32(24)18-5-11-21(12-6-18)39(28,34)35/h3-14,24H,15H2,1-2H3,(H2,28,34,35)(H2,29,36,37)
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1.5n/an/an/an/an/an/an/an/a



Kurukshetra University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-2 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay


Bioorg Med Chem Lett 25: 3208-12 (2015)


BindingDB Entry DOI: 10.7270/Q2PC345N
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50107367
PNG
(CHEMBL3601392)
Show SMILES COc1ccc(cc1)C1=NN(C(C1)c1c(C)nn(c1Cl)-c1ccc(cc1)S(N)(=O)=O)c1ccc(cc1)S(N)(=O)=O |t:9|
Show InChI InChI=1/C26H25ClN6O5S2/c1-16-25(26(27)33(30-16)19-7-13-22(14-8-19)40(29,36)37)24-15-23(17-3-9-20(38-2)10-4-17)31-32(24)18-5-11-21(12-6-18)39(28,34)35/h3-14,24H,15H2,1-2H3,(H2,28,34,35)(H2,29,36,37)
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5.90n/an/an/an/an/an/an/an/a



Kurukshetra University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-12 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay


Bioorg Med Chem Lett 25: 3208-12 (2015)


BindingDB Entry DOI: 10.7270/Q2PC345N
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50107367
PNG
(CHEMBL3601392)
Show SMILES COc1ccc(cc1)C1=NN(C(C1)c1c(C)nn(c1Cl)-c1ccc(cc1)S(N)(=O)=O)c1ccc(cc1)S(N)(=O)=O |t:9|
Show InChI InChI=1/C26H25ClN6O5S2/c1-16-25(26(27)33(30-16)19-7-13-22(14-8-19)40(29,36)37)24-15-23(17-3-9-20(38-2)10-4-17)31-32(24)18-5-11-21(12-6-18)39(28,34)35/h3-14,24H,15H2,1-2H3,(H2,28,34,35)(H2,29,36,37)
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52n/an/an/an/an/an/an/an/a



Kurukshetra University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-9 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay


Bioorg Med Chem Lett 25: 3208-12 (2015)


BindingDB Entry DOI: 10.7270/Q2PC345N
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50107367
PNG
(CHEMBL3601392)
Show SMILES COc1ccc(cc1)C1=NN(C(C1)c1c(C)nn(c1Cl)-c1ccc(cc1)S(N)(=O)=O)c1ccc(cc1)S(N)(=O)=O |t:9|
Show InChI InChI=1/C26H25ClN6O5S2/c1-16-25(26(27)33(30-16)19-7-13-22(14-8-19)40(29,36)37)24-15-23(17-3-9-20(38-2)10-4-17)31-32(24)18-5-11-21(12-6-18)39(28,34)35/h3-14,24H,15H2,1-2H3,(H2,28,34,35)(H2,29,36,37)
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185n/an/an/an/an/an/an/an/a



Kurukshetra University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase-1 incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay


Bioorg Med Chem Lett 25: 3208-12 (2015)


BindingDB Entry DOI: 10.7270/Q2PC345N
More data for this
Ligand-Target Pair