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BDBM50211513 CHEMBL3936291

SMILES: NS(=O)(=O)c1ccc(NC(=O)c2c(NC(=O)c3ccccc3)onc2-c2c(Cl)cccc2Cl)cc1

InChI Key: InChIKey=XCMWGESLCUAXCF-UHFFFAOYSA-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 = 50211513   
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))
BDBM50211513
PNG
(CHEMBL3936291)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)c2c(NC(=O)c3ccccc3)onc2-c2c(Cl)cccc2Cl)cc1 |(15.83,-4.94,;14.49,-5.71,;12.94,-5.71,;13.71,-4.37,;14.49,-7.25,;15.82,-8.01,;15.83,-9.55,;14.5,-10.32,;14.5,-11.86,;15.83,-12.62,;17.16,-11.85,;15.84,-14.15,;14.6,-15.06,;13.14,-14.59,;11.99,-15.63,;12.32,-17.15,;10.52,-15.17,;10.19,-13.65,;8.72,-13.19,;7.57,-14.23,;7.91,-15.75,;9.39,-16.21,;15.08,-16.51,;16.62,-16.51,;17.08,-15.04,;18.62,-15.04,;19.39,-16.38,;18.62,-17.72,;20.94,-16.38,;21.7,-15.04,;20.92,-13.7,;19.38,-13.71,;18.6,-12.37,;13.17,-9.55,;13.17,-8.02,)|
Show InChI InChI=1S/C23H16Cl2N4O5S/c24-16-7-4-8-17(25)18(16)20-19(22(31)27-14-9-11-15(12-10-14)35(26,32)33)23(34-29-20)28-21(30)13-5-2-1-3-6-13/h1-12H,(H,27,31)(H,28,30)(H2,26,32,33)
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Article
PubMed
151n/an/an/an/an/an/an/an/a



Abant Izzet Baysal University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 2 assessed as reduction in CO2 hydration preincubated for 15 mins by stopped flow assay


Bioorg Med Chem 25: 1456-1464 (2017)


Article DOI: 10.1016/j.bmc.2017.01.008
BindingDB Entry DOI: 10.7270/Q2MS3VXQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50211513
PNG
(CHEMBL3936291)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)c2c(NC(=O)c3ccccc3)onc2-c2c(Cl)cccc2Cl)cc1 |(15.83,-4.94,;14.49,-5.71,;12.94,-5.71,;13.71,-4.37,;14.49,-7.25,;15.82,-8.01,;15.83,-9.55,;14.5,-10.32,;14.5,-11.86,;15.83,-12.62,;17.16,-11.85,;15.84,-14.15,;14.6,-15.06,;13.14,-14.59,;11.99,-15.63,;12.32,-17.15,;10.52,-15.17,;10.19,-13.65,;8.72,-13.19,;7.57,-14.23,;7.91,-15.75,;9.39,-16.21,;15.08,-16.51,;16.62,-16.51,;17.08,-15.04,;18.62,-15.04,;19.39,-16.38,;18.62,-17.72,;20.94,-16.38,;21.7,-15.04,;20.92,-13.7,;19.38,-13.71,;18.6,-12.37,;13.17,-9.55,;13.17,-8.02,)|
Show InChI InChI=1S/C23H16Cl2N4O5S/c24-16-7-4-8-17(25)18(16)20-19(22(31)27-14-9-11-15(12-10-14)35(26,32)33)23(34-29-20)28-21(30)13-5-2-1-3-6-13/h1-12H,(H,27,31)(H,28,30)(H2,26,32,33)
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444n/an/an/an/an/an/an/an/a



Abant Izzet Baysal University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 4 assessed as reduction in CO2 hydration preincubated for 15 mins by stopped flow assay


Bioorg Med Chem 25: 1456-1464 (2017)


Article DOI: 10.1016/j.bmc.2017.01.008
BindingDB Entry DOI: 10.7270/Q2MS3VXQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50211513
PNG
(CHEMBL3936291)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)c2c(NC(=O)c3ccccc3)onc2-c2c(Cl)cccc2Cl)cc1 |(15.83,-4.94,;14.49,-5.71,;12.94,-5.71,;13.71,-4.37,;14.49,-7.25,;15.82,-8.01,;15.83,-9.55,;14.5,-10.32,;14.5,-11.86,;15.83,-12.62,;17.16,-11.85,;15.84,-14.15,;14.6,-15.06,;13.14,-14.59,;11.99,-15.63,;12.32,-17.15,;10.52,-15.17,;10.19,-13.65,;8.72,-13.19,;7.57,-14.23,;7.91,-15.75,;9.39,-16.21,;15.08,-16.51,;16.62,-16.51,;17.08,-15.04,;18.62,-15.04,;19.39,-16.38,;18.62,-17.72,;20.94,-16.38,;21.7,-15.04,;20.92,-13.7,;19.38,-13.71,;18.6,-12.37,;13.17,-9.55,;13.17,-8.02,)|
Show InChI InChI=1S/C23H16Cl2N4O5S/c24-16-7-4-8-17(25)18(16)20-19(22(31)27-14-9-11-15(12-10-14)35(26,32)33)23(34-29-20)28-21(30)13-5-2-1-3-6-13/h1-12H,(H,27,31)(H,28,30)(H2,26,32,33)
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701n/an/an/an/an/an/an/an/a



Abant Izzet Baysal University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 7 assessed as reduction in CO2 hydration preincubated for 15 mins by stopped flow assay


Bioorg Med Chem 25: 1456-1464 (2017)


Article DOI: 10.1016/j.bmc.2017.01.008
BindingDB Entry DOI: 10.7270/Q2MS3VXQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50211513
PNG
(CHEMBL3936291)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)c2c(NC(=O)c3ccccc3)onc2-c2c(Cl)cccc2Cl)cc1 |(15.83,-4.94,;14.49,-5.71,;12.94,-5.71,;13.71,-4.37,;14.49,-7.25,;15.82,-8.01,;15.83,-9.55,;14.5,-10.32,;14.5,-11.86,;15.83,-12.62,;17.16,-11.85,;15.84,-14.15,;14.6,-15.06,;13.14,-14.59,;11.99,-15.63,;12.32,-17.15,;10.52,-15.17,;10.19,-13.65,;8.72,-13.19,;7.57,-14.23,;7.91,-15.75,;9.39,-16.21,;15.08,-16.51,;16.62,-16.51,;17.08,-15.04,;18.62,-15.04,;19.39,-16.38,;18.62,-17.72,;20.94,-16.38,;21.7,-15.04,;20.92,-13.7,;19.38,-13.71,;18.6,-12.37,;13.17,-9.55,;13.17,-8.02,)|
Show InChI InChI=1S/C23H16Cl2N4O5S/c24-16-7-4-8-17(25)18(16)20-19(22(31)27-14-9-11-15(12-10-14)35(26,32)33)23(34-29-20)28-21(30)13-5-2-1-3-6-13/h1-12H,(H,27,31)(H,28,30)(H2,26,32,33)
PDB
MMDB

NCI pathway
Reactome pathway
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Article
PubMed
3.66E+3n/an/an/an/an/an/an/an/a



Abant Izzet Baysal University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human carbonic anhydrase 1 assessed as reduction in CO2 hydration preincubated for 15 mins by stopped flow assay


Bioorg Med Chem 25: 1456-1464 (2017)


Article DOI: 10.1016/j.bmc.2017.01.008
BindingDB Entry DOI: 10.7270/Q2MS3VXQ
More data for this
Ligand-Target Pair