null

SMILES: CC(C)(C)C(=O)Nc1cc(C#N)c(Cl)cc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cn1)S(N)(=O)=O

InChI Key: InChIKey=GFGRUPJITXXZQN-UHFFFAOYSA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 10 hits for monomerid = 442718   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM442718 (US10647719, Example 2.00 | US10647719, Example 2.0...) Show SMILES CC(C)(C)C(=O)Nc1cc(C#N)c(Cl)cc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cn1)S(N)(=O)=O |c:23| Show InChI InChI=1S/C26H27ClN6O6S/c1-26(2,3)24(35)31-22-7-15(8-28)20(27)6-16(22)14-39-25(36)33-12-17-10-32(11-18(17)13-33)23(34)21-5-4-19(9-30-21)40(29,37)38/h4-7,9H,10-14H2,1-3H3,(H,31,35)(H2,29,37,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...				US Patent US10647719 (2020) BindingDB Entry DOI: 10.7270/Q2V98C4V
					More data for this Ligand-Target Pair
Ataxin-2 (Homo sapiens (Human))	BDBM442718 (US10647719, Example 2.00 | US10647719, Example 2.0...) Show SMILES CC(C)(C)C(=O)Nc1cc(C#N)c(Cl)cc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cn1)S(N)(=O)=O |c:23| Show InChI InChI=1S/C26H27ClN6O6S/c1-26(2,3)24(35)31-22-7-15(8-28)20(27)6-16(22)14-39-25(36)33-12-17-10-32(11-18(17)13-33)23(34)21-5-4-19(9-30-21)40(29,37)38/h4-7,9H,10-14H2,1-3H3,(H,31,35)(H2,29,37,38)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...				US Patent US10647719 (2020) BindingDB Entry DOI: 10.7270/Q2V98C4V
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM442718 (US10647719, Example 2.00 | US10647719, Example 2.0...) Show SMILES CC(C)(C)C(=O)Nc1cc(C#N)c(Cl)cc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cn1)S(N)(=O)=O |c:23| Show InChI InChI=1S/C26H27ClN6O6S/c1-26(2,3)24(35)31-22-7-15(8-28)20(27)6-16(22)14-39-25(36)33-12-17-10-32(11-18(17)13-33)23(34)21-5-4-19(9-30-21)40(29,37)38/h4-7,9H,10-14H2,1-3H3,(H,31,35)(H2,29,37,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...				US Patent US10647719 (2020) BindingDB Entry DOI: 10.7270/Q2V98C4V
					More data for this Ligand-Target Pair
Ataxin-2 (Homo sapiens (Human))	BDBM442718 (US10647719, Example 2.00 | US10647719, Example 2.0...) Show SMILES CC(C)(C)C(=O)Nc1cc(C#N)c(Cl)cc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cn1)S(N)(=O)=O |c:23| Show InChI InChI=1S/C26H27ClN6O6S/c1-26(2,3)24(35)31-22-7-15(8-28)20(27)6-16(22)14-39-25(36)33-12-17-10-32(11-18(17)13-33)23(34)21-5-4-19(9-30-21)40(29,37)38/h4-7,9H,10-14H2,1-3H3,(H,31,35)(H2,29,37,38)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...				US Patent US10647719 (2020) BindingDB Entry DOI: 10.7270/Q2V98C4V
					More data for this Ligand-Target Pair
Ataxin-2 (Homo sapiens (Human))	BDBM442718 (US10647719, Example 2.00 | US10647719, Example 2.0...) Show SMILES CC(C)(C)C(=O)Nc1cc(C#N)c(Cl)cc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cn1)S(N)(=O)=O |c:23| Show InChI InChI=1S/C26H27ClN6O6S/c1-26(2,3)24(35)31-22-7-15(8-28)20(27)6-16(22)14-39-25(36)33-12-17-10-32(11-18(17)13-33)23(34)21-5-4-19(9-30-21)40(29,37)38/h4-7,9H,10-14H2,1-3H3,(H,31,35)(H2,29,37,38)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.90	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...				US Patent US10647719 (2020) BindingDB Entry DOI: 10.7270/Q2V98C4V
					More data for this Ligand-Target Pair
Ataxin-2 (Homo sapiens (Human))	BDBM442718 (US10647719, Example 2.00 | US10647719, Example 2.0...) Show SMILES CC(C)(C)C(=O)Nc1cc(C#N)c(Cl)cc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cn1)S(N)(=O)=O |c:23| Show InChI InChI=1S/C26H27ClN6O6S/c1-26(2,3)24(35)31-22-7-15(8-28)20(27)6-16(22)14-39-25(36)33-12-17-10-32(11-18(17)13-33)23(34)21-5-4-19(9-30-21)40(29,37)38/h4-7,9H,10-14H2,1-3H3,(H,31,35)(H2,29,37,38)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...				US Patent US10647719 (2020) BindingDB Entry DOI: 10.7270/Q2V98C4V
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM442718 (US10647719, Example 2.00 | US10647719, Example 2.0...) Show SMILES CC(C)(C)C(=O)Nc1cc(C#N)c(Cl)cc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cn1)S(N)(=O)=O |c:23| Show InChI InChI=1S/C26H27ClN6O6S/c1-26(2,3)24(35)31-22-7-15(8-28)20(27)6-16(22)14-39-25(36)33-12-17-10-32(11-18(17)13-33)23(34)21-5-4-19(9-30-21)40(29,37)38/h4-7,9H,10-14H2,1-3H3,(H,31,35)(H2,29,37,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...				US Patent US10647719 (2020) BindingDB Entry DOI: 10.7270/Q2V98C4V
					More data for this Ligand-Target Pair
Ataxin-2 (Homo sapiens (Human))	BDBM442718 (US10647719, Example 2.00 | US10647719, Example 2.0...) Show SMILES CC(C)(C)C(=O)Nc1cc(C#N)c(Cl)cc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cn1)S(N)(=O)=O |c:23| Show InChI InChI=1S/C26H27ClN6O6S/c1-26(2,3)24(35)31-22-7-15(8-28)20(27)6-16(22)14-39-25(36)33-12-17-10-32(11-18(17)13-33)23(34)21-5-4-19(9-30-21)40(29,37)38/h4-7,9H,10-14H2,1-3H3,(H,31,35)(H2,29,37,38)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description Human carbonic anhydrase II (hCA-II) inhibition was measured by an absorbance method using 4-nitrophenyl acetate (4-NPA) as its substrate. 4-NPA can ...				US Patent US10647719 (2020) BindingDB Entry DOI: 10.7270/Q2V98C4V
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM442718 (US10647719, Example 2.00 | US10647719, Example 2.0...) Show SMILES CC(C)(C)C(=O)Nc1cc(C#N)c(Cl)cc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cn1)S(N)(=O)=O |c:23| Show InChI InChI=1S/C26H27ClN6O6S/c1-26(2,3)24(35)31-22-7-15(8-28)20(27)6-16(22)14-39-25(36)33-12-17-10-32(11-18(17)13-33)23(34)21-5-4-19(9-30-21)40(29,37)38/h4-7,9H,10-14H2,1-3H3,(H,31,35)(H2,29,37,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...				US Patent US10647719 (2020) BindingDB Entry DOI: 10.7270/Q2V98C4V
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM442718 (US10647719, Example 2.00 | US10647719, Example 2.0...) Show SMILES CC(C)(C)C(=O)Nc1cc(C#N)c(Cl)cc1COC(=O)N1CC2=C(C1)CN(C2)C(=O)c1ccc(cn1)S(N)(=O)=O |c:23| Show InChI InChI=1S/C26H27ClN6O6S/c1-26(2,3)24(35)31-22-7-15(8-28)20(27)6-16(22)14-39-25(36)33-12-17-10-32(11-18(17)13-33)23(34)21-5-4-19(9-30-21)40(29,37)38/h4-7,9H,10-14H2,1-3H3,(H,31,35)(H2,29,37,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...				US Patent US10647719 (2020) BindingDB Entry DOI: 10.7270/Q2V98C4V
					More data for this Ligand-Target Pair