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BDBM50230199 CHEMBL4076291

SMILES: C[S+]([O-])c1ccc(\C=C2\C(C)=C(CC(=O)NCCOc3ccc4ccc(=O)oc4c3)c3cc(F)ccc23)cc1

InChI Key: InChIKey=NMYIRICXYKYTCN-YSMPRRRNNA-N

Data: 6 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 6 hits for monomerid = 50230199   
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


(Homo sapiens (Human))
BDBM50230199
PNG
(CHEMBL4076291)
Show SMILES C[S+]([O-])c1ccc(\C=C2\C(C)=C(CC(=O)NCCOc3ccc4ccc(=O)oc4c3)c3cc(F)ccc23)cc1
Show InChI InChI=1/C31H26FNO5S/c1-19-26(15-20-3-9-24(10-4-20)39(2)36)25-11-7-22(32)16-28(25)27(19)18-30(34)33-13-14-37-23-8-5-21-6-12-31(35)38-29(21)17-23/h3-12,15-17H,13-14,18H2,1-2H3,(H,33,34)/b26-15-
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7.70n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA12 preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
BindingDB Entry DOI: 10.7270/Q2PC34NX
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50230199
PNG
(CHEMBL4076291)
Show SMILES C[S+]([O-])c1ccc(\C=C2\C(C)=C(CC(=O)NCCOc3ccc4ccc(=O)oc4c3)c3cc(F)ccc23)cc1
Show InChI InChI=1/C31H26FNO5S/c1-19-26(15-20-3-9-24(10-4-20)39(2)36)25-11-7-22(32)16-28(25)27(19)18-30(34)33-13-14-37-23-8-5-21-6-12-31(35)38-29(21)17-23/h3-12,15-17H,13-14,18H2,1-2H3,(H,33,34)/b26-15-
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9n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA4 preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
BindingDB Entry DOI: 10.7270/Q2PC34NX
More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50230199
PNG
(CHEMBL4076291)
Show SMILES C[S+]([O-])c1ccc(\C=C2\C(C)=C(CC(=O)NCCOc3ccc4ccc(=O)oc4c3)c3cc(F)ccc23)cc1
Show InChI InChI=1/C31H26FNO5S/c1-19-26(15-20-3-9-24(10-4-20)39(2)36)25-11-7-22(32)16-28(25)27(19)18-30(34)33-13-14-37-23-8-5-21-6-12-31(35)38-29(21)17-23/h3-12,15-17H,13-14,18H2,1-2H3,(H,33,34)/b26-15-
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28n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA9 catalytic domain preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
BindingDB Entry DOI: 10.7270/Q2PC34NX
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50230199
PNG
(CHEMBL4076291)
Show SMILES C[S+]([O-])c1ccc(\C=C2\C(C)=C(CC(=O)NCCOc3ccc4ccc(=O)oc4c3)c3cc(F)ccc23)cc1
Show InChI InChI=1/C31H26FNO5S/c1-19-26(15-20-3-9-24(10-4-20)39(2)36)25-11-7-22(32)16-28(25)27(19)18-30(34)33-13-14-37-23-8-5-21-6-12-31(35)38-29(21)17-23/h3-12,15-17H,13-14,18H2,1-2H3,(H,33,34)/b26-15-
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>100n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA1 preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
BindingDB Entry DOI: 10.7270/Q2PC34NX
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50230199
PNG
(CHEMBL4076291)
Show SMILES C[S+]([O-])c1ccc(\C=C2\C(C)=C(CC(=O)NCCOc3ccc4ccc(=O)oc4c3)c3cc(F)ccc23)cc1
Show InChI InChI=1/C31H26FNO5S/c1-19-26(15-20-3-9-24(10-4-20)39(2)36)25-11-7-22(32)16-28(25)27(19)18-30(34)33-13-14-37-23-8-5-21-6-12-31(35)38-29(21)17-23/h3-12,15-17H,13-14,18H2,1-2H3,(H,33,34)/b26-15-
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>100n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA7 preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
BindingDB Entry DOI: 10.7270/Q2PC34NX
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50230199
PNG
(CHEMBL4076291)
Show SMILES C[S+]([O-])c1ccc(\C=C2\C(C)=C(CC(=O)NCCOc3ccc4ccc(=O)oc4c3)c3cc(F)ccc23)cc1
Show InChI InChI=1/C31H26FNO5S/c1-19-26(15-20-3-9-24(10-4-20)39(2)36)25-11-7-22(32)16-28(25)27(19)18-30(34)33-13-14-37-23-8-5-21-6-12-31(35)38-29(21)17-23/h3-12,15-17H,13-14,18H2,1-2H3,(H,33,34)/b26-15-
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PubMed
>100n/an/an/an/an/an/an/an/a



University of Florence

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CA2 preincubated for 15 mins by stopped-flow CO2 hydration assay


J Med Chem 60: 1159-1170 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01607
BindingDB Entry DOI: 10.7270/Q2PC34NX
More data for this
Ligand-Target Pair