BDBM50503788 CHEMBL4555586

SMILES: Cc1cc(c(C)cc1N1CC(CC1=O)C(=O)N\N=C\c1ccc(cc1)[N+]([O-])=O)S(N)(=O)=O

InChI Key: InChIKey=GGHMHTCINUOUQI-LSHDLFTRSA-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 = 50503788   

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))	BDBM50503788 (CHEMBL4555586) Show SMILES Cc1cc(c(C)cc1N1CC(CC1=O)C(=O)N\N=C\c1ccc(cc1)[N+]([O-])=O)S(N)(=O)=O Show InChI InChI=1S/C20H21N5O6S/c1-12-8-18(32(21,30)31)13(2)7-17(12)24-11-15(9-19(24)26)20(27)23-22-10-14-3-5-16(6-4-14)25(28)29/h3-8,10,15H,9,11H2,1-2H3,(H,23,27)(H2,21,30,31)/b22-10+	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	0.690	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))	BDBM50503788 (CHEMBL4555586) Show SMILES Cc1cc(c(C)cc1N1CC(CC1=O)C(=O)N\N=C\c1ccc(cc1)[N+]([O-])=O)S(N)(=O)=O Show InChI InChI=1S/C20H21N5O6S/c1-12-8-18(32(21,30)31)13(2)7-17(12)24-11-15(9-19(24)26)20(27)23-22-10-14-3-5-16(6-4-14)25(28)29/h3-8,10,15H,9,11H2,1-2H3,(H,23,27)(H2,21,30,31)/b22-10+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	0.680	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 anhydrases; II & IX (Homo sapiens (Human))	BDBM50503788 (CHEMBL4555586) Show SMILES Cc1cc(c(C)cc1N1CC(CC1=O)C(=O)N\N=C\c1ccc(cc1)[N+]([O-])=O)S(N)(=O)=O Show InChI InChI=1S/C20H21N5O6S/c1-12-8-18(32(21,30)31)13(2)7-17(12)24-11-15(9-19(24)26)20(27)23-22-10-14-3-5-16(6-4-14)25(28)29/h3-8,10,15H,9,11H2,1-2H3,(H,23,27)(H2,21,30,31)/b22-10+	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	0.25	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))	BDBM50503788 (CHEMBL4555586) Show SMILES Cc1cc(c(C)cc1N1CC(CC1=O)C(=O)N\N=C\c1ccc(cc1)[N+]([O-])=O)S(N)(=O)=O Show InChI InChI=1S/C20H21N5O6S/c1-12-8-18(32(21,30)31)13(2)7-17(12)24-11-15(9-19(24)26)20(27)23-22-10-14-3-5-16(6-4-14)25(28)29/h3-8,10,15H,9,11H2,1-2H3,(H,23,27)(H2,21,30,31)/b22-10+	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	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 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))	BDBM50503788 (CHEMBL4555586) Show SMILES Cc1cc(c(C)cc1N1CC(CC1=O)C(=O)N\N=C\c1ccc(cc1)[N+]([O-])=O)S(N)(=O)=O Show InChI InChI=1S/C20H21N5O6S/c1-12-8-18(32(21,30)31)13(2)7-17(12)24-11-15(9-19(24)26)20(27)23-22-10-14-3-5-16(6-4-14)25(28)29/h3-8,10,15H,9,11H2,1-2H3,(H,23,27)(H2,21,30,31)/b22-10+	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	4.30	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 (Homo sapiens (Human))	BDBM50503788 (CHEMBL4555586) Show SMILES Cc1cc(c(C)cc1N1CC(CC1=O)C(=O)N\N=C\c1ccc(cc1)[N+]([O-])=O)S(N)(=O)=O Show InChI InChI=1S/C20H21N5O6S/c1-12-8-18(32(21,30)31)13(2)7-17(12)24-11-15(9-19(24)26)20(27)23-22-10-14-3-5-16(6-4-14)25(28)29/h3-8,10,15H,9,11H2,1-2H3,(H,23,27)(H2,21,30,31)/b22-10+	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	3.70	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 V (Homo sapiens (Human))	BDBM50503788 (CHEMBL4555586) Show SMILES Cc1cc(c(C)cc1N1CC(CC1=O)C(=O)N\N=C\c1ccc(cc1)[N+]([O-])=O)S(N)(=O)=O Show InChI InChI=1S/C20H21N5O6S/c1-12-8-18(32(21,30)31)13(2)7-17(12)24-11-15(9-19(24)26)20(27)23-22-10-14-3-5-16(6-4-14)25(28)29/h3-8,10,15H,9,11H2,1-2H3,(H,23,27)(H2,21,30,31)/b22-10+	Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	0.0110	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 anhydrase (Homo sapiens (Human))	BDBM50503788 (CHEMBL4555586) Show SMILES Cc1cc(c(C)cc1N1CC(CC1=O)C(=O)N\N=C\c1ccc(cc1)[N+]([O-])=O)S(N)(=O)=O Show InChI InChI=1S/C20H21N5O6S/c1-12-8-18(32(21,30)31)13(2)7-17(12)24-11-15(9-19(24)26)20(27)23-22-10-14-3-5-16(6-4-14)25(28)29/h3-8,10,15H,9,11H2,1-2H3,(H,23,27)(H2,21,30,31)/b22-10+	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	1.40E+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 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
Carbonic anhydrase V (Homo sapiens (Human))	BDBM50503788 (CHEMBL4555586) Show SMILES Cc1cc(c(C)cc1N1CC(CC1=O)C(=O)N\N=C\c1ccc(cc1)[N+]([O-])=O)S(N)(=O)=O Show InChI InChI=1S/C20H21N5O6S/c1-12-8-18(32(21,30)31)13(2)7-17(12)24-11-15(9-19(24)26)20(27)23-22-10-14-3-5-16(6-4-14)25(28)29/h3-8,10,15H,9,11H2,1-2H3,(H,23,27)(H2,21,30,31)/b22-10+	Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	28	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 2 (Homo sapiens (Human))	BDBM50503788 (CHEMBL4555586) Show SMILES Cc1cc(c(C)cc1N1CC(CC1=O)C(=O)N\N=C\c1ccc(cc1)[N+]([O-])=O)S(N)(=O)=O Show InChI InChI=1S/C20H21N5O6S/c1-12-8-18(32(21,30)31)13(2)7-17(12)24-11-15(9-19(24)26)20(27)23-22-10-14-3-5-16(6-4-14)25(28)29/h3-8,10,15H,9,11H2,1-2H3,(H,23,27)(H2,21,30,31)/b22-10+	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	2.10E+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))	BDBM50503788 (CHEMBL4555586) Show SMILES Cc1cc(c(C)cc1N1CC(CC1=O)C(=O)N\N=C\c1ccc(cc1)[N+]([O-])=O)S(N)(=O)=O Show InChI InChI=1S/C20H21N5O6S/c1-12-8-18(32(21,30)31)13(2)7-17(12)24-11-15(9-19(24)26)20(27)23-22-10-14-3-5-16(6-4-14)25(28)29/h3-8,10,15H,9,11H2,1-2H3,(H,23,27)(H2,21,30,31)/b22-10+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	9.90E+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 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 (Homo sapiens (Human))	BDBM50503788 (CHEMBL4555586) Show SMILES Cc1cc(c(C)cc1N1CC(CC1=O)C(=O)N\N=C\c1ccc(cc1)[N+]([O-])=O)S(N)(=O)=O Show InChI InChI=1S/C20H21N5O6S/c1-12-8-18(32(21,30)31)13(2)7-17(12)24-11-15(9-19(24)26)20(27)23-22-10-14-3-5-16(6-4-14)25(28)29/h3-8,10,15H,9,11H2,1-2H3,(H,23,27)(H2,21,30,31)/b22-10+	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	1.30E+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 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))	BDBM50503788 (CHEMBL4555586) Show SMILES Cc1cc(c(C)cc1N1CC(CC1=O)C(=O)N\N=C\c1ccc(cc1)[N+]([O-])=O)S(N)(=O)=O Show InChI InChI=1S/C20H21N5O6S/c1-12-8-18(32(21,30)31)13(2)7-17(12)24-11-15(9-19(24)26)20(27)23-22-10-14-3-5-16(6-4-14)25(28)29/h3-8,10,15H,9,11H2,1-2H3,(H,23,27)(H2,21,30,31)/b22-10+	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	6.20E+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 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))	BDBM50503788 (CHEMBL4555586) Show SMILES Cc1cc(c(C)cc1N1CC(CC1=O)C(=O)N\N=C\c1ccc(cc1)[N+]([O-])=O)S(N)(=O)=O Show InChI InChI=1S/C20H21N5O6S/c1-12-8-18(32(21,30)31)13(2)7-17(12)24-11-15(9-19(24)26)20(27)23-22-10-14-3-5-16(6-4-14)25(28)29/h3-8,10,15H,9,11H2,1-2H3,(H,23,27)(H2,21,30,31)/b22-10+	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	1.70E+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 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))	BDBM50503788 (CHEMBL4555586) Show SMILES Cc1cc(c(C)cc1N1CC(CC1=O)C(=O)N\N=C\c1ccc(cc1)[N+]([O-])=O)S(N)(=O)=O Show InChI InChI=1S/C20H21N5O6S/c1-12-8-18(32(21,30)31)13(2)7-17(12)24-11-15(9-19(24)26)20(27)23-22-10-14-3-5-16(6-4-14)25(28)29/h3-8,10,15H,9,11H2,1-2H3,(H,23,27)(H2,21,30,31)/b22-10+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	0.220	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 anhydrases; II & IX (Homo sapiens (Human))	BDBM50503788 (CHEMBL4555586) Show SMILES Cc1cc(c(C)cc1N1CC(CC1=O)C(=O)N\N=C\c1ccc(cc1)[N+]([O-])=O)S(N)(=O)=O Show InChI InChI=1S/C20H21N5O6S/c1-12-8-18(32(21,30)31)13(2)7-17(12)24-11-15(9-19(24)26)20(27)23-22-10-14-3-5-16(6-4-14)25(28)29/h3-8,10,15H,9,11H2,1-2H3,(H,23,27)(H2,21,30,31)/b22-10+	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	1.10E+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 (Homo sapiens (Human))	BDBM50503788 (CHEMBL4555586) Show SMILES Cc1cc(c(C)cc1N1CC(CC1=O)C(=O)N\N=C\c1ccc(cc1)[N+]([O-])=O)S(N)(=O)=O Show InChI InChI=1S/C20H21N5O6S/c1-12-8-18(32(21,30)31)13(2)7-17(12)24-11-15(9-19(24)26)20(27)23-22-10-14-3-5-16(6-4-14)25(28)29/h3-8,10,15H,9,11H2,1-2H3,(H,23,27)(H2,21,30,31)/b22-10+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	320	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))	BDBM50503788 (CHEMBL4555586) Show SMILES Cc1cc(c(C)cc1N1CC(CC1=O)C(=O)N\N=C\c1ccc(cc1)[N+]([O-])=O)S(N)(=O)=O Show InChI InChI=1S/C20H21N5O6S/c1-12-8-18(32(21,30)31)13(2)7-17(12)24-11-15(9-19(24)26)20(27)23-22-10-14-3-5-16(6-4-14)25(28)29/h3-8,10,15H,9,11H2,1-2H3,(H,23,27)(H2,21,30,31)/b22-10+	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	0.380	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