BDBM50503784 CHEMBL4539340

SMILES: Cc1cc(N2CC(CC2=O)c2n[nH]c(=S)n2-c2ccccc2)c(Cl)c(C)c1S(N)(=O)=O

InChI Key: InChIKey=PLTYBLRPHNEJIZ-UHFFFAOYSA-N

Data: 16 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 16 hits for monomerid = 50503784   

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))	BDBM50503784 (CHEMBL4539340) Show SMILES Cc1cc(N2CC(CC2=O)c2n[nH]c(=S)n2-c2ccccc2)c(Cl)c(C)c1S(N)(=O)=O Show InChI InChI=1S/C20H20ClN5O3S2/c1-11-8-15(17(21)12(2)18(11)31(22,28)29)25-10-13(9-16(25)27)19-23-24-20(30)26(19)14-6-4-3-5-7-14/h3-8,13H,9-10H2,1-2H3,(H,24,30)(H2,22,28,29)	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	0.5	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))	BDBM50503784 (CHEMBL4539340) Show SMILES Cc1cc(N2CC(CC2=O)c2n[nH]c(=S)n2-c2ccccc2)c(Cl)c(C)c1S(N)(=O)=O Show InChI InChI=1S/C20H20ClN5O3S2/c1-11-8-15(17(21)12(2)18(11)31(22,28)29)25-10-13(9-16(25)27)19-23-24-20(30)26(19)14-6-4-3-5-7-14/h3-8,13H,9-10H2,1-2H3,(H,24,30)(H2,22,28,29)	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	0.240	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 2 (Homo sapiens (Human))	BDBM50503784 (CHEMBL4539340) Show SMILES Cc1cc(N2CC(CC2=O)c2n[nH]c(=S)n2-c2ccccc2)c(Cl)c(C)c1S(N)(=O)=O Show InChI InChI=1S/C20H20ClN5O3S2/c1-11-8-15(17(21)12(2)18(11)31(22,28)29)25-10-13(9-16(25)27)19-23-24-20(30)26(19)14-6-4-3-5-7-14/h3-8,13H,9-10H2,1-2H3,(H,24,30)(H2,22,28,29)	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	0.0180	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))	BDBM50503784 (CHEMBL4539340) Show SMILES Cc1cc(N2CC(CC2=O)c2n[nH]c(=S)n2-c2ccccc2)c(Cl)c(C)c1S(N)(=O)=O Show InChI InChI=1S/C20H20ClN5O3S2/c1-11-8-15(17(21)12(2)18(11)31(22,28)29)25-10-13(9-16(25)27)19-23-24-20(30)26(19)14-6-4-3-5-7-14/h3-8,13H,9-10H2,1-2H3,(H,24,30)(H2,22,28,29)	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	500	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 (Homo sapiens (Human))	BDBM50503784 (CHEMBL4539340) Show SMILES Cc1cc(N2CC(CC2=O)c2n[nH]c(=S)n2-c2ccccc2)c(Cl)c(C)c1S(N)(=O)=O Show InChI InChI=1S/C20H20ClN5O3S2/c1-11-8-15(17(21)12(2)18(11)31(22,28)29)25-10-13(9-16(25)27)19-23-24-20(30)26(19)14-6-4-3-5-7-14/h3-8,13H,9-10H2,1-2H3,(H,24,30)(H2,22,28,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	17	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))	BDBM50503784 (CHEMBL4539340) Show SMILES Cc1cc(N2CC(CC2=O)c2n[nH]c(=S)n2-c2ccccc2)c(Cl)c(C)c1S(N)(=O)=O Show InChI InChI=1S/C20H20ClN5O3S2/c1-11-8-15(17(21)12(2)18(11)31(22,28)29)25-10-13(9-16(25)27)19-23-24-20(30)26(19)14-6-4-3-5-7-14/h3-8,13H,9-10H2,1-2H3,(H,24,30)(H2,22,28,29)	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	440	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 V (Homo sapiens (Human))	BDBM50503784 (CHEMBL4539340) Show SMILES Cc1cc(N2CC(CC2=O)c2n[nH]c(=S)n2-c2ccccc2)c(Cl)c(C)c1S(N)(=O)=O Show InChI InChI=1S/C20H20ClN5O3S2/c1-11-8-15(17(21)12(2)18(11)31(22,28)29)25-10-13(9-16(25)27)19-23-24-20(30)26(19)14-6-4-3-5-7-14/h3-8,13H,9-10H2,1-2H3,(H,24,30)(H2,22,28,29)	Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	40	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))	BDBM50503784 (CHEMBL4539340) Show SMILES Cc1cc(N2CC(CC2=O)c2n[nH]c(=S)n2-c2ccccc2)c(Cl)c(C)c1S(N)(=O)=O Show InChI InChI=1S/C20H20ClN5O3S2/c1-11-8-15(17(21)12(2)18(11)31(22,28)29)25-10-13(9-16(25)27)19-23-24-20(30)26(19)14-6-4-3-5-7-14/h3-8,13H,9-10H2,1-2H3,(H,24,30)(H2,22,28,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	3.10E+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 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))	BDBM50503784 (CHEMBL4539340) Show SMILES Cc1cc(N2CC(CC2=O)c2n[nH]c(=S)n2-c2ccccc2)c(Cl)c(C)c1S(N)(=O)=O Show InChI InChI=1S/C20H20ClN5O3S2/c1-11-8-15(17(21)12(2)18(11)31(22,28)29)25-10-13(9-16(25)27)19-23-24-20(30)26(19)14-6-4-3-5-7-14/h3-8,13H,9-10H2,1-2H3,(H,24,30)(H2,22,28,29)	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	8.70	n/a	n/a	n/a	n/a	n/a
Kaunas University of Technology Curated by ChEMBL					Assay Description Binding affinity to recombinant human 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 anhydrases; II & IX (Homo sapiens (Human))	BDBM50503784 (CHEMBL4539340) Show SMILES Cc1cc(N2CC(CC2=O)c2n[nH]c(=S)n2-c2ccccc2)c(Cl)c(C)c1S(N)(=O)=O Show InChI InChI=1S/C20H20ClN5O3S2/c1-11-8-15(17(21)12(2)18(11)31(22,28)29)25-10-13(9-16(25)27)19-23-24-20(30)26(19)14-6-4-3-5-7-14/h3-8,13H,9-10H2,1-2H3,(H,24,30)(H2,22,28,29)	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	0.0320	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 2 (Homo sapiens (Human))	BDBM50503784 (CHEMBL4539340) Show SMILES Cc1cc(N2CC(CC2=O)c2n[nH]c(=S)n2-c2ccccc2)c(Cl)c(C)c1S(N)(=O)=O Show InChI InChI=1S/C20H20ClN5O3S2/c1-11-8-15(17(21)12(2)18(11)31(22,28)29)25-10-13(9-16(25)27)19-23-24-20(30)26(19)14-6-4-3-5-7-14/h3-8,13H,9-10H2,1-2H3,(H,24,30)(H2,22,28,29)	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	33	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 anhydrases; II & IX (Homo sapiens (Human))	BDBM50503784 (CHEMBL4539340) Show SMILES Cc1cc(N2CC(CC2=O)c2n[nH]c(=S)n2-c2ccccc2)c(Cl)c(C)c1S(N)(=O)=O Show InChI InChI=1S/C20H20ClN5O3S2/c1-11-8-15(17(21)12(2)18(11)31(22,28)29)25-10-13(9-16(25)27)19-23-24-20(30)26(19)14-6-4-3-5-7-14/h3-8,13H,9-10H2,1-2H3,(H,24,30)(H2,22,28,29)	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	89	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))	BDBM50503784 (CHEMBL4539340) Show SMILES Cc1cc(N2CC(CC2=O)c2n[nH]c(=S)n2-c2ccccc2)c(Cl)c(C)c1S(N)(=O)=O Show InChI InChI=1S/C20H20ClN5O3S2/c1-11-8-15(17(21)12(2)18(11)31(22,28)29)25-10-13(9-16(25)27)19-23-24-20(30)26(19)14-6-4-3-5-7-14/h3-8,13H,9-10H2,1-2H3,(H,24,30)(H2,22,28,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	0.350	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 V (Homo sapiens (Human))	BDBM50503784 (CHEMBL4539340) Show SMILES Cc1cc(N2CC(CC2=O)c2n[nH]c(=S)n2-c2ccccc2)c(Cl)c(C)c1S(N)(=O)=O Show InChI InChI=1S/C20H20ClN5O3S2/c1-11-8-15(17(21)12(2)18(11)31(22,28)29)25-10-13(9-16(25)27)19-23-24-20(30)26(19)14-6-4-3-5-7-14/h3-8,13H,9-10H2,1-2H3,(H,24,30)(H2,22,28,29)	Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	0.0250	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))	BDBM50503784 (CHEMBL4539340) Show SMILES Cc1cc(N2CC(CC2=O)c2n[nH]c(=S)n2-c2ccccc2)c(Cl)c(C)c1S(N)(=O)=O Show InChI InChI=1S/C20H20ClN5O3S2/c1-11-8-15(17(21)12(2)18(11)31(22,28)29)25-10-13(9-16(25)27)19-23-24-20(30)26(19)14-6-4-3-5-7-14/h3-8,13H,9-10H2,1-2H3,(H,24,30)(H2,22,28,29)	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	0.00420	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 anhydrase (Homo sapiens (Human))	BDBM50503784 (CHEMBL4539340) Show SMILES Cc1cc(N2CC(CC2=O)c2n[nH]c(=S)n2-c2ccccc2)c(Cl)c(C)c1S(N)(=O)=O Show InChI InChI=1S/C20H20ClN5O3S2/c1-11-8-15(17(21)12(2)18(11)31(22,28)29)25-10-13(9-16(25)27)19-23-24-20(30)26(19)14-6-4-3-5-7-14/h3-8,13H,9-10H2,1-2H3,(H,24,30)(H2,22,28,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	0.0190	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