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BDBM50098354 CHEMBL3594418

SMILES: CSc1nn(CC(=O)Nc2nc3ccc(cc3s2)S(N)(=O)=O)c(NC(=S)Nc2ccccc2)c1C#N

InChI Key: InChIKey=CINWICXFRLTDDQ-UHFFFAOYSA-N

Data: 4 KI

Find this compound or compounds like it in BindingDB or PDB:
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Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50098354   
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 9


(Homo sapiens (Human))
BDBM50098354
PNG
(CHEMBL3594418)
Show SMILES CSc1nn(CC(=O)Nc2nc3ccc(cc3s2)S(N)(=O)=O)c(NC(=S)Nc2ccccc2)c1C#N
Show InChI InChI=1S/C21H18N8O3S4/c1-34-19-14(10-22)18(27-20(33)24-12-5-3-2-4-6-12)29(28-19)11-17(30)26-21-25-15-8-7-13(36(23,31)32)9-16(15)35-21/h2-9H,11H2,1H3,(H2,23,31,32)(H2,24,27,33)(H,25,26,30)
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Article
PubMed
3.90n/an/an/an/an/an/an/an/a



Jazan University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 9 by by stopped flow CO2 hydration method


Bioorg Med Chem 23: 4989-99 (2015)


Article DOI: 10.1016/j.bmc.2015.05.019
BindingDB Entry DOI: 10.7270/Q2668FX2
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50098354
PNG
(CHEMBL3594418)
Show SMILES CSc1nn(CC(=O)Nc2nc3ccc(cc3s2)S(N)(=O)=O)c(NC(=S)Nc2ccccc2)c1C#N
Show InChI InChI=1S/C21H18N8O3S4/c1-34-19-14(10-22)18(27-20(33)24-12-5-3-2-4-6-12)29(28-19)11-17(30)26-21-25-15-8-7-13(36(23,31)32)9-16(15)35-21/h2-9H,11H2,1H3,(H2,23,31,32)(H2,24,27,33)(H,25,26,30)
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Article
PubMed
4.70n/an/an/an/an/an/an/an/a



Jazan University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2 by by stopped flow CO2 hydration method


Bioorg Med Chem 23: 4989-99 (2015)


Article DOI: 10.1016/j.bmc.2015.05.019
BindingDB Entry DOI: 10.7270/Q2668FX2
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50098354
PNG
(CHEMBL3594418)
Show SMILES CSc1nn(CC(=O)Nc2nc3ccc(cc3s2)S(N)(=O)=O)c(NC(=S)Nc2ccccc2)c1C#N
Show InChI InChI=1S/C21H18N8O3S4/c1-34-19-14(10-22)18(27-20(33)24-12-5-3-2-4-6-12)29(28-19)11-17(30)26-21-25-15-8-7-13(36(23,31)32)9-16(15)35-21/h2-9H,11H2,1H3,(H2,23,31,32)(H2,24,27,33)(H,25,26,30)
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Article
PubMed
5.60n/an/an/an/an/an/an/an/a



Jazan University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 12 by by stopped flow CO2 hydration method


Bioorg Med Chem 23: 4989-99 (2015)


Article DOI: 10.1016/j.bmc.2015.05.019
BindingDB Entry DOI: 10.7270/Q2668FX2
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50098354
PNG
(CHEMBL3594418)
Show SMILES CSc1nn(CC(=O)Nc2nc3ccc(cc3s2)S(N)(=O)=O)c(NC(=S)Nc2ccccc2)c1C#N
Show InChI InChI=1S/C21H18N8O3S4/c1-34-19-14(10-22)18(27-20(33)24-12-5-3-2-4-6-12)29(28-19)11-17(30)26-21-25-15-8-7-13(36(23,31)32)9-16(15)35-21/h2-9H,11H2,1H3,(H2,23,31,32)(H2,24,27,33)(H,25,26,30)
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Article
PubMed
160n/an/an/an/an/an/an/an/a



Jazan University

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 1 by by stopped flow CO2 hydration method


Bioorg Med Chem 23: 4989-99 (2015)


Article DOI: 10.1016/j.bmc.2015.05.019
BindingDB Entry DOI: 10.7270/Q2668FX2
More data for this
Ligand-Target Pair