BDBM50503800 CHEMBL4558235

SMILES: COc1ccc(\C=N\NC(=O)C2CN(C(=O)C2)c2cc(C)c(c(C)c2)S(N)(=O)=O)cc1

InChI Key: InChIKey=QXVXBVRIVQJMHL-FOKLQQMPSA-N

Data: 18 Kd

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 18 hits for monomerid = 50503800   

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 (Homo sapiens (Human))	BDBM50503800 (CHEMBL4558235) Show SMILES COc1ccc(\C=N\NC(=O)C2CN(C(=O)C2)c2cc(C)c(c(C)c2)S(N)(=O)=O)cc1 Show InChI InChI=1S/C21H24N4O5S/c1-13-8-17(9-14(2)20(13)31(22,28)29)25-12-16(10-19(25)26)21(27)24-23-11-15-4-6-18(30-3)7-5-15/h4-9,11,16H,10,12H2,1-3H3,(H,24,27)(H2,22,28,29)/b23-11+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a
Kaunas University of Technology Curated by ChEMBL					Assay Description Binding affinity to recombinant human CA4 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay				Bioorg Med Chem 27: 322-337 (2019) Article DOI: 10.1016/j.bmc.2018.12.011
					More data for this Ligand-Target Pair
Carbonic anhydrase (Homo sapiens (Human))	BDBM50503800 (CHEMBL4558235) Show SMILES COc1ccc(\C=N\NC(=O)C2CN(C(=O)C2)c2cc(C)c(c(C)c2)S(N)(=O)=O)cc1 Show InChI InChI=1S/C21H24N4O5S/c1-13-8-17(9-14(2)20(13)31(22,28)29)25-12-16(10-19(25)26)21(27)24-23-11-15-4-6-18(30-3)7-5-15/h4-9,11,16H,10,12H2,1-3H3,(H,24,27)(H2,22,28,29)/b23-11+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	2.10E+4	n/a	n/a	n/a	n/a	n/a
Kaunas University of Technology Curated by ChEMBL					Assay Description Binding affinity to recombinant human CA13 by DSF-based fluorescence thermal shift assay				Bioorg Med Chem 27: 322-337 (2019) Article DOI: 10.1016/j.bmc.2018.12.011
					More data for this Ligand-Target Pair
Carbonic anhydrase (Homo sapiens (Human))	BDBM50503800 (CHEMBL4558235) Show SMILES COc1ccc(\C=N\NC(=O)C2CN(C(=O)C2)c2cc(C)c(c(C)c2)S(N)(=O)=O)cc1 Show InChI InChI=1S/C21H24N4O5S/c1-13-8-17(9-14(2)20(13)31(22,28)29)25-12-16(10-19(25)26)21(27)24-23-11-15-4-6-18(30-3)7-5-15/h4-9,11,16H,10,12H2,1-3H3,(H,24,27)(H2,22,28,29)/b23-11+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	0.210	n/a	n/a	n/a	n/a	n/a
Kaunas University of Technology Curated by ChEMBL					Assay Description Binding affinity to recombinant human CA6 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay				Bioorg Med Chem 27: 322-337 (2019) Article DOI: 10.1016/j.bmc.2018.12.011
					More data for this Ligand-Target Pair
Carbonic anhydrase (Homo sapiens (Human))	BDBM50503800 (CHEMBL4558235) Show SMILES COc1ccc(\C=N\NC(=O)C2CN(C(=O)C2)c2cc(C)c(c(C)c2)S(N)(=O)=O)cc1 Show InChI InChI=1S/C21H24N4O5S/c1-13-8-17(9-14(2)20(13)31(22,28)29)25-12-16(10-19(25)26)21(27)24-23-11-15-4-6-18(30-3)7-5-15/h4-9,11,16H,10,12H2,1-3H3,(H,24,27)(H2,22,28,29)/b23-11+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a
Kaunas University of Technology Curated by ChEMBL					Assay Description Binding affinity to recombinant human CA7 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay				Bioorg Med Chem 27: 322-337 (2019) Article DOI: 10.1016/j.bmc.2018.12.011
					More data for this Ligand-Target Pair
Carbonic anhydrases; II & IX (Homo sapiens (Human))	BDBM50503800 (CHEMBL4558235) Show SMILES COc1ccc(\C=N\NC(=O)C2CN(C(=O)C2)c2cc(C)c(c(C)c2)S(N)(=O)=O)cc1 Show InChI InChI=1S/C21H24N4O5S/c1-13-8-17(9-14(2)20(13)31(22,28)29)25-12-16(10-19(25)26)21(27)24-23-11-15-4-6-18(30-3)7-5-15/h4-9,11,16H,10,12H2,1-3H3,(H,24,27)(H2,22,28,29)/b23-11+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	0.0930	n/a	n/a	n/a	n/a	n/a
Kaunas University of Technology Curated by ChEMBL					Assay Description Binding affinity to recombinant human CA9 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay				Bioorg Med Chem 27: 322-337 (2019) Article DOI: 10.1016/j.bmc.2018.12.011
					More data for this Ligand-Target Pair
Carbonic anhydrase (Homo sapiens (Human))	BDBM50503800 (CHEMBL4558235) Show SMILES COc1ccc(\C=N\NC(=O)C2CN(C(=O)C2)c2cc(C)c(c(C)c2)S(N)(=O)=O)cc1 Show InChI InChI=1S/C21H24N4O5S/c1-13-8-17(9-14(2)20(13)31(22,28)29)25-12-16(10-19(25)26)21(27)24-23-11-15-4-6-18(30-3)7-5-15/h4-9,11,16H,10,12H2,1-3H3,(H,24,27)(H2,22,28,29)/b23-11+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a
Kaunas University of Technology Curated by ChEMBL					Assay Description Binding affinity to recombinant human CA1 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay				Bioorg Med Chem 27: 322-337 (2019) Article DOI: 10.1016/j.bmc.2018.12.011
					More data for this Ligand-Target Pair
Carbonic anhydrase V (Homo sapiens (Human))	BDBM50503800 (CHEMBL4558235) Show SMILES COc1ccc(\C=N\NC(=O)C2CN(C(=O)C2)c2cc(C)c(c(C)c2)S(N)(=O)=O)cc1 Show InChI InChI=1S/C21H24N4O5S/c1-13-8-17(9-14(2)20(13)31(22,28)29)25-12-16(10-19(25)26)21(27)24-23-11-15-4-6-18(30-3)7-5-15/h4-9,11,16H,10,12H2,1-3H3,(H,24,27)(H2,22,28,29)/b23-11+	Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	0.0550	n/a	n/a	n/a	n/a	n/a
Kaunas University of Technology Curated by ChEMBL					Assay Description Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B expressed in Escherichia coli Rosetta 2 (DE3) assessed as intrinsic di...				Bioorg Med Chem 27: 322-337 (2019) Article DOI: 10.1016/j.bmc.2018.12.011
					More data for this Ligand-Target Pair
Carbonic anhydrases; II & IX (Homo sapiens (Human))	BDBM50503800 (CHEMBL4558235) Show SMILES COc1ccc(\C=N\NC(=O)C2CN(C(=O)C2)c2cc(C)c(c(C)c2)S(N)(=O)=O)cc1 Show InChI InChI=1S/C21H24N4O5S/c1-13-8-17(9-14(2)20(13)31(22,28)29)25-12-16(10-19(25)26)21(27)24-23-11-15-4-6-18(30-3)7-5-15/h4-9,11,16H,10,12H2,1-3H3,(H,24,27)(H2,22,28,29)/b23-11+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a
Kaunas University of Technology Curated by ChEMBL					Assay Description Binding affinity to recombinant human CA9 by DSF-based fluorescence thermal shift assay				Bioorg Med Chem 27: 322-337 (2019) Article DOI: 10.1016/j.bmc.2018.12.011
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50503800 (CHEMBL4558235) Show SMILES COc1ccc(\C=N\NC(=O)C2CN(C(=O)C2)c2cc(C)c(c(C)c2)S(N)(=O)=O)cc1 Show InChI InChI=1S/C21H24N4O5S/c1-13-8-17(9-14(2)20(13)31(22,28)29)25-12-16(10-19(25)26)21(27)24-23-11-15-4-6-18(30-3)7-5-15/h4-9,11,16H,10,12H2,1-3H3,(H,24,27)(H2,22,28,29)/b23-11+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a
Kaunas University of Technology Curated by ChEMBL					Assay Description Binding affinity to recombinant human CA2 by DSF-based fluorescence thermal shift assay				Bioorg Med Chem 27: 322-337 (2019) Article DOI: 10.1016/j.bmc.2018.12.011
					More data for this Ligand-Target Pair
Carbonic anhydrase (Homo sapiens (Human))	BDBM50503800 (CHEMBL4558235) Show SMILES COc1ccc(\C=N\NC(=O)C2CN(C(=O)C2)c2cc(C)c(c(C)c2)S(N)(=O)=O)cc1 Show InChI InChI=1S/C21H24N4O5S/c1-13-8-17(9-14(2)20(13)31(22,28)29)25-12-16(10-19(25)26)21(27)24-23-11-15-4-6-18(30-3)7-5-15/h4-9,11,16H,10,12H2,1-3H3,(H,24,27)(H2,22,28,29)/b23-11+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a
Kaunas University of Technology Curated by ChEMBL					Assay Description Binding affinity to recombinant human CA1 by DSF-based fluorescence thermal shift assay				Bioorg Med Chem 27: 322-337 (2019) Article DOI: 10.1016/j.bmc.2018.12.011
					More data for this Ligand-Target Pair
Carbonic anhydrase (Homo sapiens (Human))	BDBM50503800 (CHEMBL4558235) Show SMILES COc1ccc(\C=N\NC(=O)C2CN(C(=O)C2)c2cc(C)c(c(C)c2)S(N)(=O)=O)cc1 Show InChI InChI=1S/C21H24N4O5S/c1-13-8-17(9-14(2)20(13)31(22,28)29)25-12-16(10-19(25)26)21(27)24-23-11-15-4-6-18(30-3)7-5-15/h4-9,11,16H,10,12H2,1-3H3,(H,24,27)(H2,22,28,29)/b23-11+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	2.20E+3	n/a	n/a	n/a	n/a	n/a
Kaunas University of Technology Curated by ChEMBL					Assay Description Binding affinity to recombinant human CA4 by DSF-based fluorescence thermal shift assay				Bioorg Med Chem 27: 322-337 (2019) Article DOI: 10.1016/j.bmc.2018.12.011
					More data for this Ligand-Target Pair
Carbonic anhydrase (Homo sapiens (Human))	BDBM50503800 (CHEMBL4558235) Show SMILES COc1ccc(\C=N\NC(=O)C2CN(C(=O)C2)c2cc(C)c(c(C)c2)S(N)(=O)=O)cc1 Show InChI InChI=1S/C21H24N4O5S/c1-13-8-17(9-14(2)20(13)31(22,28)29)25-12-16(10-19(25)26)21(27)24-23-11-15-4-6-18(30-3)7-5-15/h4-9,11,16H,10,12H2,1-3H3,(H,24,27)(H2,22,28,29)/b23-11+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	1.40E+4	n/a	n/a	n/a	n/a	n/a
Kaunas University of Technology Curated by ChEMBL					Assay Description Binding affinity to recombinant human CA6 by DSF-based fluorescence thermal shift assay				Bioorg Med Chem 27: 322-337 (2019) Article DOI: 10.1016/j.bmc.2018.12.011
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50503800 (CHEMBL4558235) Show SMILES COc1ccc(\C=N\NC(=O)C2CN(C(=O)C2)c2cc(C)c(c(C)c2)S(N)(=O)=O)cc1 Show InChI InChI=1S/C21H24N4O5S/c1-13-8-17(9-14(2)20(13)31(22,28)29)25-12-16(10-19(25)26)21(27)24-23-11-15-4-6-18(30-3)7-5-15/h4-9,11,16H,10,12H2,1-3H3,(H,24,27)(H2,22,28,29)/b23-11+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	0.150	n/a	n/a	n/a	n/a	n/a
Kaunas University of Technology Curated by ChEMBL					Assay Description Binding affinity to recombinant human CA2 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay				Bioorg Med Chem 27: 322-337 (2019) Article DOI: 10.1016/j.bmc.2018.12.011
					More data for this Ligand-Target Pair
Carbonic anhydrase (Homo sapiens (Human))	BDBM50503800 (CHEMBL4558235) Show SMILES COc1ccc(\C=N\NC(=O)C2CN(C(=O)C2)c2cc(C)c(c(C)c2)S(N)(=O)=O)cc1 Show InChI InChI=1S/C21H24N4O5S/c1-13-8-17(9-14(2)20(13)31(22,28)29)25-12-16(10-19(25)26)21(27)24-23-11-15-4-6-18(30-3)7-5-15/h4-9,11,16H,10,12H2,1-3H3,(H,24,27)(H2,22,28,29)/b23-11+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a
Kaunas University of Technology Curated by ChEMBL					Assay Description Binding affinity to recombinant human CA12 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay				Bioorg Med Chem 27: 322-337 (2019) Article DOI: 10.1016/j.bmc.2018.12.011
					More data for this Ligand-Target Pair
Carbonic anhydrase V (Homo sapiens (Human))	BDBM50503800 (CHEMBL4558235) Show SMILES COc1ccc(\C=N\NC(=O)C2CN(C(=O)C2)c2cc(C)c(c(C)c2)S(N)(=O)=O)cc1 Show InChI InChI=1S/C21H24N4O5S/c1-13-8-17(9-14(2)20(13)31(22,28)29)25-12-16(10-19(25)26)21(27)24-23-11-15-4-6-18(30-3)7-5-15/h4-9,11,16H,10,12H2,1-3H3,(H,24,27)(H2,22,28,29)/b23-11+	Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	670	n/a	n/a	n/a	n/a	n/a
Kaunas University of Technology Curated by ChEMBL					Assay Description Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B expressed in Escherichia coli Rosetta 2 (DE3) by DSF-based fluorescenc...				Bioorg Med Chem 27: 322-337 (2019) Article DOI: 10.1016/j.bmc.2018.12.011
					More data for this Ligand-Target Pair
Carbonic anhydrase (Homo sapiens (Human))	BDBM50503800 (CHEMBL4558235) Show SMILES COc1ccc(\C=N\NC(=O)C2CN(C(=O)C2)c2cc(C)c(c(C)c2)S(N)(=O)=O)cc1 Show InChI InChI=1S/C21H24N4O5S/c1-13-8-17(9-14(2)20(13)31(22,28)29)25-12-16(10-19(25)26)21(27)24-23-11-15-4-6-18(30-3)7-5-15/h4-9,11,16H,10,12H2,1-3H3,(H,24,27)(H2,22,28,29)/b23-11+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	1.80E+4	n/a	n/a	n/a	n/a	n/a
Kaunas University of Technology Curated by ChEMBL					Assay Description Binding affinity to recombinant human CA7 by DSF-based fluorescence thermal shift assay				Bioorg Med Chem 27: 322-337 (2019) Article DOI: 10.1016/j.bmc.2018.12.011
					More data for this Ligand-Target Pair
Carbonic anhydrase (Homo sapiens (Human))	BDBM50503800 (CHEMBL4558235) Show SMILES COc1ccc(\C=N\NC(=O)C2CN(C(=O)C2)c2cc(C)c(c(C)c2)S(N)(=O)=O)cc1 Show InChI InChI=1S/C21H24N4O5S/c1-13-8-17(9-14(2)20(13)31(22,28)29)25-12-16(10-19(25)26)21(27)24-23-11-15-4-6-18(30-3)7-5-15/h4-9,11,16H,10,12H2,1-3H3,(H,24,27)(H2,22,28,29)/b23-11+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	3.10	n/a	n/a	n/a	n/a	n/a
Kaunas University of Technology Curated by ChEMBL					Assay Description Binding affinity to recombinant human CA13 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay				Bioorg Med Chem 27: 322-337 (2019) Article DOI: 10.1016/j.bmc.2018.12.011
					More data for this Ligand-Target Pair
Carbonic anhydrase (Homo sapiens (Human))	BDBM50503800 (CHEMBL4558235) Show SMILES COc1ccc(\C=N\NC(=O)C2CN(C(=O)C2)c2cc(C)c(c(C)c2)S(N)(=O)=O)cc1 Show InChI InChI=1S/C21H24N4O5S/c1-13-8-17(9-14(2)20(13)31(22,28)29)25-12-16(10-19(25)26)21(27)24-23-11-15-4-6-18(30-3)7-5-15/h4-9,11,16H,10,12H2,1-3H3,(H,24,27)(H2,22,28,29)/b23-11+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	1.80E+4	n/a	n/a	n/a	n/a	n/a
Kaunas University of Technology Curated by ChEMBL					Assay Description Binding affinity to recombinant human CA12 by DSF-based fluorescence thermal shift assay				Bioorg Med Chem 27: 322-337 (2019) Article DOI: 10.1016/j.bmc.2018.12.011
					More data for this Ligand-Target Pair