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BDBM50329834 2-Chloro-5-[(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylsulfanyl)acetyl]ben-zenesulfonamide::2-chloro-5-[(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylsulfanyl)acetyl]benzenesulfonamide::CHEMBL1232443

SMILES: NS(=O)(=O)c1cc(ccc1Cl)C(=O)CSc1nc2cc3OCCOc3cc2[nH]1

InChI Key: InChIKey=CPDWGRXCTGPNOE-UHFFFAOYSA-N

Data: 8 Kd

PDB links: 1 PDB ID matches this monomer.

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 8 hits for monomerid = 50329834   
Target
(Institution)
LigandTarget
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 1


(Homo sapiens (human))
BDBM50329834
PNG
(2-Chloro-5-[(6,7-dihydro-1H-[1,4]dioxino[2,3-f]ben...)
Show SMILES NS(=O)(=O)c1cc(ccc1Cl)C(=O)CSc1nc2cc3OCCOc3cc2[nH]1
Show InChI InChI=1S/C17H14ClN3O5S2/c18-10-2-1-9(5-16(10)28(19,23)24)13(22)8-27-17-20-11-6-14-15(7-12(11)21-17)26-4-3-25-14/h1-2,5-7H,3-4,8H2,(H,20,21)(H2,19,23,24)
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n/an/an/a 3.10E+3n/an/an/an/an/a



Institute of Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50329834
PNG
(2-Chloro-5-[(6,7-dihydro-1H-[1,4]dioxino[2,3-f]ben...)
Show SMILES NS(=O)(=O)c1cc(ccc1Cl)C(=O)CSc1nc2cc3OCCOc3cc2[nH]1
Show InChI InChI=1S/C17H14ClN3O5S2/c18-10-2-1-9(5-16(10)28(19,23)24)13(22)8-27-17-20-11-6-14-15(7-12(11)21-17)26-4-3-25-14/h1-2,5-7H,3-4,8H2,(H,20,21)(H2,19,23,24)
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n/an/an/a 20n/an/an/an/an/a



Institute of Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM50329834
PNG
(2-Chloro-5-[(6,7-dihydro-1H-[1,4]dioxino[2,3-f]ben...)
Show SMILES NS(=O)(=O)c1cc(ccc1Cl)C(=O)CSc1nc2cc3OCCOc3cc2[nH]1
Show InChI InChI=1S/C17H14ClN3O5S2/c18-10-2-1-9(5-16(10)28(19,23)24)13(22)8-27-17-20-11-6-14-15(7-12(11)21-17)26-4-3-25-14/h1-2,5-7H,3-4,8H2,(H,20,21)(H2,19,23,24)
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n/an/an/a 100n/an/an/an/an/a



Institute of Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 13 (CA XIII)


(Homo sapiens (Human))
BDBM50329834
PNG
(2-Chloro-5-[(6,7-dihydro-1H-[1,4]dioxino[2,3-f]ben...)
Show SMILES NS(=O)(=O)c1cc(ccc1Cl)C(=O)CSc1nc2cc3OCCOc3cc2[nH]1
Show InChI InChI=1S/C17H14ClN3O5S2/c18-10-2-1-9(5-16(10)28(19,23)24)13(22)8-27-17-20-11-6-14-15(7-12(11)21-17)26-4-3-25-14/h1-2,5-7H,3-4,8H2,(H,20,21)(H2,19,23,24)
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n/an/an/a 300n/an/an/an/an/a



Institute of Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 13 by isothermal titration calorimetry assay


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (human))
BDBM50329834
PNG
(2-Chloro-5-[(6,7-dihydro-1H-[1,4]dioxino[2,3-f]ben...)
Show SMILES NS(=O)(=O)c1cc(ccc1Cl)C(=O)CSc1nc2cc3OCCOc3cc2[nH]1
Show InChI InChI=1S/C17H14ClN3O5S2/c18-10-2-1-9(5-16(10)28(19,23)24)13(22)8-27-17-20-11-6-14-15(7-12(11)21-17)26-4-3-25-14/h1-2,5-7H,3-4,8H2,(H,20,21)(H2,19,23,24)
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n/an/an/a 2.20E+3n/an/an/an/an/a



Institute of Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 1 by isothermal titration calorimetry assay


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50329834
PNG
(2-Chloro-5-[(6,7-dihydro-1H-[1,4]dioxino[2,3-f]ben...)
Show SMILES NS(=O)(=O)c1cc(ccc1Cl)C(=O)CSc1nc2cc3OCCOc3cc2[nH]1
Show InChI InChI=1S/C17H14ClN3O5S2/c18-10-2-1-9(5-16(10)28(19,23)24)13(22)8-27-17-20-11-6-14-15(7-12(11)21-17)26-4-3-25-14/h1-2,5-7H,3-4,8H2,(H,20,21)(H2,19,23,24)
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n/an/an/a 1.80E+3n/an/an/an/an/a



Institute of Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 2 by isothermal titration calorimetry assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 7


(Homo sapiens (human))
BDBM50329834
PNG
(2-Chloro-5-[(6,7-dihydro-1H-[1,4]dioxino[2,3-f]ben...)
Show SMILES NS(=O)(=O)c1cc(ccc1Cl)C(=O)CSc1nc2cc3OCCOc3cc2[nH]1
Show InChI InChI=1S/C17H14ClN3O5S2/c18-10-2-1-9(5-16(10)28(19,23)24)13(22)8-27-17-20-11-6-14-15(7-12(11)21-17)26-4-3-25-14/h1-2,5-7H,3-4,8H2,(H,20,21)(H2,19,23,24)
PDB
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PC sid
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PubMed
n/an/an/a 1.10E+3n/an/an/an/an/a



Institute of Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 7 by isothermal titration calorimetry assay


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 13 (CA XIII)


(Homo sapiens (Human))
BDBM50329834
PNG
(2-Chloro-5-[(6,7-dihydro-1H-[1,4]dioxino[2,3-f]ben...)
Show SMILES NS(=O)(=O)c1cc(ccc1Cl)C(=O)CSc1nc2cc3OCCOc3cc2[nH]1
Show InChI InChI=1S/C17H14ClN3O5S2/c18-10-2-1-9(5-16(10)28(19,23)24)13(22)8-27-17-20-11-6-14-15(7-12(11)21-17)26-4-3-25-14/h1-2,5-7H,3-4,8H2,(H,20,21)(H2,19,23,24)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem
AffyNet 
Article
PubMed
n/an/an/a 100n/an/an/an/an/a



Institute of Biotechnology

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay


Citation and Details
More data for this
Ligand-Target Pair