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BDBM50171029 CHEMBL180675::Thioureido sulfonamide

SMILES: NCCCN1CCN(CCCNNC(=S)NCCc2ccc(cc2)S(N)(=O)=O)CC1

InChI Key: InChIKey=GMADAIONXCOQMH-UHFFFAOYSA-N

Data: 3 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 3 hits for monomerid = 50171029   
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 12


(Homo sapiens (Human))
BDBM50171029
PNG
(CHEMBL180675 | Thioureido sulfonamide)
Show SMILES NCCCN1CCN(CCCNNC(=S)NCCc2ccc(cc2)S(N)(=O)=O)CC1
Show InChI InChI=1S/C19H35N7O2S2/c20-8-1-11-25-13-15-26(16-14-25)12-2-9-23-24-19(29)22-10-7-17-3-5-18(6-4-17)30(21,27)28/h3-6,23H,1-2,7-16,20H2,(H2,21,27,28)(H2,22,24,29)
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PC cid
PC sid
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Article
PubMed
64n/an/an/an/an/an/an/an/a



Universita degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against catalytic domain of human carbonic anhydrase XII


Bioorg Med Chem Lett 15: 3821-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.054
BindingDB Entry DOI: 10.7270/Q2H132SW
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50171029
PNG
(CHEMBL180675 | Thioureido sulfonamide)
Show SMILES NCCCN1CCN(CCCNNC(=S)NCCc2ccc(cc2)S(N)(=O)=O)CC1
Show InChI InChI=1S/C19H35N7O2S2/c20-8-1-11-25-13-15-26(16-14-25)12-2-9-23-24-19(29)22-10-7-17-3-5-18(6-4-17)30(21,27)28/h3-6,23H,1-2,7-16,20H2,(H2,21,27,28)(H2,22,24,29)
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UniChem
Article
PubMed
185n/an/an/an/an/an/an/an/a



Universita degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against human carbonic anhydrase II


Bioorg Med Chem Lett 15: 3821-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.054
BindingDB Entry DOI: 10.7270/Q2H132SW
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50171029
PNG
(CHEMBL180675 | Thioureido sulfonamide)
Show SMILES NCCCN1CCN(CCCNNC(=S)NCCc2ccc(cc2)S(N)(=O)=O)CC1
Show InChI InChI=1S/C19H35N7O2S2/c20-8-1-11-25-13-15-26(16-14-25)12-2-9-23-24-19(29)22-10-7-17-3-5-18(6-4-17)30(21,27)28/h3-6,23H,1-2,7-16,20H2,(H2,21,27,28)(H2,22,24,29)
PDB
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CHEMBL
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PC sid
UniChem
Article
PubMed
313n/an/an/an/an/an/an/an/a



Universita degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against human carbonic anhydrase I


Bioorg Med Chem Lett 15: 3821-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.054
BindingDB Entry DOI: 10.7270/Q2H132SW
More data for this
Ligand-Target Pair