BindingDB logo
myBDB logout

BDBM50040428 CHEMBL3360591

SMILES: NS(=O)(=O)c1ccc(CCNC(=O)CCCNC(=O)Nc2ccc(cc2)[N+]([O-])=O)cc1

InChI Key: InChIKey=GIXRHINNRGUEBQ-UHFFFAOYSA-N

Data: 11 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 11 hits for monomerid = 50040428   
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))
BDBM50040428
PNG
(CHEMBL3360591)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CCCNC(=O)Nc2ccc(cc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C19H23N5O6S/c20-31(29,30)17-9-3-14(4-10-17)11-13-21-18(25)2-1-12-22-19(26)23-15-5-7-16(8-6-15)24(27)28/h3-10H,1-2,11-13H2,(H,21,25)(H2,20,29,30)(H2,22,23,26)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
6.80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 22: 6768-75 (2015)


Article DOI: 10.1016/j.bmc.2014.10.041
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50040428
PNG
(CHEMBL3360591)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CCCNC(=O)Nc2ccc(cc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C19H23N5O6S/c20-31(29,30)17-9-3-14(4-10-17)11-13-21-18(25)2-1-12-22-19(26)23-15-5-7-16(8-6-15)24(27)28/h3-10H,1-2,11-13H2,(H,21,25)(H2,20,29,30)(H2,22,23,26)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
18n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 7 pre-incubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 22: 6768-75 (2015)


Article DOI: 10.1016/j.bmc.2014.10.041
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50040428
PNG
(CHEMBL3360591)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CCCNC(=O)Nc2ccc(cc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C19H23N5O6S/c20-31(29,30)17-9-3-14(4-10-17)11-13-21-18(25)2-1-12-22-19(26)23-15-5-7-16(8-6-15)24(27)28/h3-10H,1-2,11-13H2,(H,21,25)(H2,20,29,30)(H2,22,23,26)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
42n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 22: 6768-75 (2015)


Article DOI: 10.1016/j.bmc.2014.10.041
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50040428
PNG
(CHEMBL3360591)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CCCNC(=O)Nc2ccc(cc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C19H23N5O6S/c20-31(29,30)17-9-3-14(4-10-17)11-13-21-18(25)2-1-12-22-19(26)23-15-5-7-16(8-6-15)24(27)28/h3-10H,1-2,11-13H2,(H,21,25)(H2,20,29,30)(H2,22,23,26)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
43n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 12 pre-incubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 22: 6768-75 (2015)


Article DOI: 10.1016/j.bmc.2014.10.041
More data for this
Ligand-Target Pair
Carbonic Anhydrase XIV


(Homo sapiens (Human))
BDBM50040428
PNG
(CHEMBL3360591)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CCCNC(=O)Nc2ccc(cc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C19H23N5O6S/c20-31(29,30)17-9-3-14(4-10-17)11-13-21-18(25)2-1-12-22-19(26)23-15-5-7-16(8-6-15)24(27)28/h3-10H,1-2,11-13H2,(H,21,25)(H2,20,29,30)(H2,22,23,26)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
59n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 14 pre-incubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 22: 6768-75 (2015)


Article DOI: 10.1016/j.bmc.2014.10.041
More data for this
Ligand-Target Pair
Carbonic anhydrase 6 (CA-VI)


(Homo sapiens (Human))
BDBM50040428
PNG
(CHEMBL3360591)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CCCNC(=O)Nc2ccc(cc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C19H23N5O6S/c20-31(29,30)17-9-3-14(4-10-17)11-13-21-18(25)2-1-12-22-19(26)23-15-5-7-16(8-6-15)24(27)28/h3-10H,1-2,11-13H2,(H,21,25)(H2,20,29,30)(H2,22,23,26)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
>120n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 6 pre-incubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 22: 6768-75 (2015)


Article DOI: 10.1016/j.bmc.2014.10.041
More data for this
Ligand-Target Pair
Carbonic Anhydrase VA


(Homo sapiens (Human))
BDBM50040428
PNG
(CHEMBL3360591)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CCCNC(=O)Nc2ccc(cc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C19H23N5O6S/c20-31(29,30)17-9-3-14(4-10-17)11-13-21-18(25)2-1-12-22-19(26)23-15-5-7-16(8-6-15)24(27)28/h3-10H,1-2,11-13H2,(H,21,25)(H2,20,29,30)(H2,22,23,26)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
124n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 5A pre-incubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 22: 6768-75 (2015)


Article DOI: 10.1016/j.bmc.2014.10.041
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50040428
PNG
(CHEMBL3360591)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CCCNC(=O)Nc2ccc(cc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C19H23N5O6S/c20-31(29,30)17-9-3-14(4-10-17)11-13-21-18(25)2-1-12-22-19(26)23-15-5-7-16(8-6-15)24(27)28/h3-10H,1-2,11-13H2,(H,21,25)(H2,20,29,30)(H2,22,23,26)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
139n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 9 pre-incubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 22: 6768-75 (2015)


Article DOI: 10.1016/j.bmc.2014.10.041
More data for this
Ligand-Target Pair
Carbonic anhydrase 13 (CA XIII)


(Homo sapiens (Human))
BDBM50040428
PNG
(CHEMBL3360591)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CCCNC(=O)Nc2ccc(cc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C19H23N5O6S/c20-31(29,30)17-9-3-14(4-10-17)11-13-21-18(25)2-1-12-22-19(26)23-15-5-7-16(8-6-15)24(27)28/h3-10H,1-2,11-13H2,(H,21,25)(H2,20,29,30)(H2,22,23,26)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
>240n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 13 pre-incubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 22: 6768-75 (2015)


Article DOI: 10.1016/j.bmc.2014.10.041
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50040428
PNG
(CHEMBL3360591)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CCCNC(=O)Nc2ccc(cc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C19H23N5O6S/c20-31(29,30)17-9-3-14(4-10-17)11-13-21-18(25)2-1-12-22-19(26)23-15-5-7-16(8-6-15)24(27)28/h3-10H,1-2,11-13H2,(H,21,25)(H2,20,29,30)(H2,22,23,26)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
738n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 4 pre-incubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 22: 6768-75 (2015)


Article DOI: 10.1016/j.bmc.2014.10.041
More data for this
Ligand-Target Pair
Carbonic Anhydrase III


(Homo sapiens (Human))
BDBM50040428
PNG
(CHEMBL3360591)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CCCNC(=O)Nc2ccc(cc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C19H23N5O6S/c20-31(29,30)17-9-3-14(4-10-17)11-13-21-18(25)2-1-12-22-19(26)23-15-5-7-16(8-6-15)24(27)28/h3-10H,1-2,11-13H2,(H,21,25)(H2,20,29,30)(H2,22,23,26)
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
>2.10E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 3 pre-incubated for 15 mins by stopped-flow CO2 hydration assay


Bioorg Med Chem 22: 6768-75 (2015)


Article DOI: 10.1016/j.bmc.2014.10.041
More data for this
Ligand-Target Pair