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BDBM50344557 2-methoxy-4-(3-(4-(nitrooxy)butoxy)-3-oxoprop-1-enyl)phenyl 4-(N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl)benzoate::CHEMBL1778436

SMILES: COc1cc(\C=C\C(=O)OCCCCO[N+]([O-])=O)ccc1OC(=O)c1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O

InChI Key: InChIKey=QDSGUMZSKDGHAJ-VZUCSPMQSA-N

Data: 5 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 5 hits for monomerid = 50344557   
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))
BDBM50344557
PNG
(2-methoxy-4-(3-(4-(nitrooxy)butoxy)-3-oxoprop-1-en...)
Show SMILES COc1cc(\C=C\C(=O)OCCCCO[N+]([O-])=O)ccc1OC(=O)c1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C23H23N5O12S3/c1-37-19-14-15(5-11-20(29)38-12-2-3-13-39-28(31)32)4-10-18(19)40-21(30)16-6-8-17(9-7-16)43(35,36)27-22-25-26-23(41-22)42(24,33)34/h4-11,14H,2-3,12-13H2,1H3,(H,25,27)(H2,24,33,34)/b11-5+
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11n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA9 catalytic domain by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
BindingDB Entry DOI: 10.7270/Q2GT5NHQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50344557
PNG
(2-methoxy-4-(3-(4-(nitrooxy)butoxy)-3-oxoprop-1-en...)
Show SMILES COc1cc(\C=C\C(=O)OCCCCO[N+]([O-])=O)ccc1OC(=O)c1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C23H23N5O12S3/c1-37-19-14-15(5-11-20(29)38-12-2-3-13-39-28(31)32)4-10-18(19)40-21(30)16-6-8-17(9-7-16)43(35,36)27-22-25-26-23(41-22)42(24,33)34/h4-11,14H,2-3,12-13H2,1H3,(H,25,27)(H2,24,33,34)/b11-5+
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14n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human CA2 by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
BindingDB Entry DOI: 10.7270/Q2GT5NHQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50344557
PNG
(2-methoxy-4-(3-(4-(nitrooxy)butoxy)-3-oxoprop-1-en...)
Show SMILES COc1cc(\C=C\C(=O)OCCCCO[N+]([O-])=O)ccc1OC(=O)c1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C23H23N5O12S3/c1-37-19-14-15(5-11-20(29)38-12-2-3-13-39-28(31)32)4-10-18(19)40-21(30)16-6-8-17(9-7-16)43(35,36)27-22-25-26-23(41-22)42(24,33)34/h4-11,14H,2-3,12-13H2,1H3,(H,25,27)(H2,24,33,34)/b11-5+
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38n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human CA4 by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
BindingDB Entry DOI: 10.7270/Q2GT5NHQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50344557
PNG
(2-methoxy-4-(3-(4-(nitrooxy)butoxy)-3-oxoprop-1-en...)
Show SMILES COc1cc(\C=C\C(=O)OCCCCO[N+]([O-])=O)ccc1OC(=O)c1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C23H23N5O12S3/c1-37-19-14-15(5-11-20(29)38-12-2-3-13-39-28(31)32)4-10-18(19)40-21(30)16-6-8-17(9-7-16)43(35,36)27-22-25-26-23(41-22)42(24,33)34/h4-11,14H,2-3,12-13H2,1H3,(H,25,27)(H2,24,33,34)/b11-5+
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43n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human CA1 by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
BindingDB Entry DOI: 10.7270/Q2GT5NHQ
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50344557
PNG
(2-methoxy-4-(3-(4-(nitrooxy)butoxy)-3-oxoprop-1-en...)
Show SMILES COc1cc(\C=C\C(=O)OCCCCO[N+]([O-])=O)ccc1OC(=O)c1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C23H23N5O12S3/c1-37-19-14-15(5-11-20(29)38-12-2-3-13-39-28(31)32)4-10-18(19)40-21(30)16-6-8-17(9-7-16)43(35,36)27-22-25-26-23(41-22)42(24,33)34/h4-11,14H,2-3,12-13H2,1H3,(H,25,27)(H2,24,33,34)/b11-5+
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43n/an/an/an/an/an/an/an/a



U.O. Oculistica Az. USL 3

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CA12 catalytic domain by CO2 hydration assay


Bioorg Med Chem Lett 21: 3216-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.046
BindingDB Entry DOI: 10.7270/Q2GT5NHQ
More data for this
Ligand-Target Pair