BDBM50503786 CHEMBL4555622

SMILES: Cc1cc(N2CC(CC2=O)C(=O)N\N=C\c2ccc(cc2)[N+]([O-])=O)c(Cl)c(C)c1S(N)(=O)=O

InChI Key: InChIKey=VNBKZNNTVDGEAL-NUGSKGIGSA-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 = 50503786   

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 V (Homo sapiens (Human))	BDBM50503786 (CHEMBL4555622) Show SMILES Cc1cc(N2CC(CC2=O)C(=O)N\N=C\c2ccc(cc2)[N+]([O-])=O)c(Cl)c(C)c1S(N)(=O)=O Show InChI InChI=1S/C20H20ClN5O6S/c1-11-7-16(18(21)12(2)19(11)33(22,31)32)25-10-14(8-17(25)27)20(28)24-23-9-13-3-5-15(6-4-13)26(29)30/h3-7,9,14H,8,10H2,1-2H3,(H,24,28)(H2,22,31,32)/b23-9+	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))	BDBM50503786 (CHEMBL4555622) Show SMILES Cc1cc(N2CC(CC2=O)C(=O)N\N=C\c2ccc(cc2)[N+]([O-])=O)c(Cl)c(C)c1S(N)(=O)=O Show InChI InChI=1S/C20H20ClN5O6S/c1-11-7-16(18(21)12(2)19(11)33(22,31)32)25-10-14(8-17(25)27)20(28)24-23-9-13-3-5-15(6-4-13)26(29)30/h3-7,9,14H,8,10H2,1-2H3,(H,24,28)(H2,22,31,32)/b23-9+	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	0.0210	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))	BDBM50503786 (CHEMBL4555622) Show SMILES Cc1cc(N2CC(CC2=O)C(=O)N\N=C\c2ccc(cc2)[N+]([O-])=O)c(Cl)c(C)c1S(N)(=O)=O Show InChI InChI=1S/C20H20ClN5O6S/c1-11-7-16(18(21)12(2)19(11)33(22,31)32)25-10-14(8-17(25)27)20(28)24-23-9-13-3-5-15(6-4-13)26(29)30/h3-7,9,14H,8,10H2,1-2H3,(H,24,28)(H2,22,31,32)/b23-9+	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	330	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))	BDBM50503786 (CHEMBL4555622) Show SMILES Cc1cc(N2CC(CC2=O)C(=O)N\N=C\c2ccc(cc2)[N+]([O-])=O)c(Cl)c(C)c1S(N)(=O)=O Show InChI InChI=1S/C20H20ClN5O6S/c1-11-7-16(18(21)12(2)19(11)33(22,31)32)25-10-14(8-17(25)27)20(28)24-23-9-13-3-5-15(6-4-13)26(29)30/h3-7,9,14H,8,10H2,1-2H3,(H,24,28)(H2,22,31,32)/b23-9+	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	480	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 2 (Homo sapiens (Human))	BDBM50503786 (CHEMBL4555622) Show SMILES Cc1cc(N2CC(CC2=O)C(=O)N\N=C\c2ccc(cc2)[N+]([O-])=O)c(Cl)c(C)c1S(N)(=O)=O Show InChI InChI=1S/C20H20ClN5O6S/c1-11-7-16(18(21)12(2)19(11)33(22,31)32)25-10-14(8-17(25)27)20(28)24-23-9-13-3-5-15(6-4-13)26(29)30/h3-7,9,14H,8,10H2,1-2H3,(H,24,28)(H2,22,31,32)/b23-9+	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	0.0280	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))	BDBM50503786 (CHEMBL4555622) Show SMILES Cc1cc(N2CC(CC2=O)C(=O)N\N=C\c2ccc(cc2)[N+]([O-])=O)c(Cl)c(C)c1S(N)(=O)=O Show InChI InChI=1S/C20H20ClN5O6S/c1-11-7-16(18(21)12(2)19(11)33(22,31)32)25-10-14(8-17(25)27)20(28)24-23-9-13-3-5-15(6-4-13)26(29)30/h3-7,9,14H,8,10H2,1-2H3,(H,24,28)(H2,22,31,32)/b23-9+	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	0.170	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))	BDBM50503786 (CHEMBL4555622) Show SMILES Cc1cc(N2CC(CC2=O)C(=O)N\N=C\c2ccc(cc2)[N+]([O-])=O)c(Cl)c(C)c1S(N)(=O)=O Show InChI InChI=1S/C20H20ClN5O6S/c1-11-7-16(18(21)12(2)19(11)33(22,31)32)25-10-14(8-17(25)27)20(28)24-23-9-13-3-5-15(6-4-13)26(29)30/h3-7,9,14H,8,10H2,1-2H3,(H,24,28)(H2,22,31,32)/b23-9+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	56	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 2 (Homo sapiens (Human))	BDBM50503786 (CHEMBL4555622) Show SMILES Cc1cc(N2CC(CC2=O)C(=O)N\N=C\c2ccc(cc2)[N+]([O-])=O)c(Cl)c(C)c1S(N)(=O)=O Show InChI InChI=1S/C20H20ClN5O6S/c1-11-7-16(18(21)12(2)19(11)33(22,31)32)25-10-14(8-17(25)27)20(28)24-23-9-13-3-5-15(6-4-13)26(29)30/h3-7,9,14H,8,10H2,1-2H3,(H,24,28)(H2,22,31,32)/b23-9+	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	50	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 V (Homo sapiens (Human))	BDBM50503786 (CHEMBL4555622) Show SMILES Cc1cc(N2CC(CC2=O)C(=O)N\N=C\c2ccc(cc2)[N+]([O-])=O)c(Cl)c(C)c1S(N)(=O)=O Show InChI InChI=1S/C20H20ClN5O6S/c1-11-7-16(18(21)12(2)19(11)33(22,31)32)25-10-14(8-17(25)27)20(28)24-23-9-13-3-5-15(6-4-13)26(29)30/h3-7,9,14H,8,10H2,1-2H3,(H,24,28)(H2,22,31,32)/b23-9+	Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	18	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))	BDBM50503786 (CHEMBL4555622) Show SMILES Cc1cc(N2CC(CC2=O)C(=O)N\N=C\c2ccc(cc2)[N+]([O-])=O)c(Cl)c(C)c1S(N)(=O)=O Show InChI InChI=1S/C20H20ClN5O6S/c1-11-7-16(18(21)12(2)19(11)33(22,31)32)25-10-14(8-17(25)27)20(28)24-23-9-13-3-5-15(6-4-13)26(29)30/h3-7,9,14H,8,10H2,1-2H3,(H,24,28)(H2,22,31,32)/b23-9+	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	43	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))	BDBM50503786 (CHEMBL4555622) Show SMILES Cc1cc(N2CC(CC2=O)C(=O)N\N=C\c2ccc(cc2)[N+]([O-])=O)c(Cl)c(C)c1S(N)(=O)=O Show InChI InChI=1S/C20H20ClN5O6S/c1-11-7-16(18(21)12(2)19(11)33(22,31)32)25-10-14(8-17(25)27)20(28)24-23-9-13-3-5-15(6-4-13)26(29)30/h3-7,9,14H,8,10H2,1-2H3,(H,24,28)(H2,22,31,32)/b23-9+	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	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 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))	BDBM50503786 (CHEMBL4555622) Show SMILES Cc1cc(N2CC(CC2=O)C(=O)N\N=C\c2ccc(cc2)[N+]([O-])=O)c(Cl)c(C)c1S(N)(=O)=O Show InChI InChI=1S/C20H20ClN5O6S/c1-11-7-16(18(21)12(2)19(11)33(22,31)32)25-10-14(8-17(25)27)20(28)24-23-9-13-3-5-15(6-4-13)26(29)30/h3-7,9,14H,8,10H2,1-2H3,(H,24,28)(H2,22,31,32)/b23-9+	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+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 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))	BDBM50503786 (CHEMBL4555622) Show SMILES Cc1cc(N2CC(CC2=O)C(=O)N\N=C\c2ccc(cc2)[N+]([O-])=O)c(Cl)c(C)c1S(N)(=O)=O Show InChI InChI=1S/C20H20ClN5O6S/c1-11-7-16(18(21)12(2)19(11)33(22,31)32)25-10-14(8-17(25)27)20(28)24-23-9-13-3-5-15(6-4-13)26(29)30/h3-7,9,14H,8,10H2,1-2H3,(H,24,28)(H2,22,31,32)/b23-9+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	810	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))	BDBM50503786 (CHEMBL4555622) Show SMILES Cc1cc(N2CC(CC2=O)C(=O)N\N=C\c2ccc(cc2)[N+]([O-])=O)c(Cl)c(C)c1S(N)(=O)=O Show InChI InChI=1S/C20H20ClN5O6S/c1-11-7-16(18(21)12(2)19(11)33(22,31)32)25-10-14(8-17(25)27)20(28)24-23-9-13-3-5-15(6-4-13)26(29)30/h3-7,9,14H,8,10H2,1-2H3,(H,24,28)(H2,22,31,32)/b23-9+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	0.0920	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))	BDBM50503786 (CHEMBL4555622) Show SMILES Cc1cc(N2CC(CC2=O)C(=O)N\N=C\c2ccc(cc2)[N+]([O-])=O)c(Cl)c(C)c1S(N)(=O)=O Show InChI InChI=1S/C20H20ClN5O6S/c1-11-7-16(18(21)12(2)19(11)33(22,31)32)25-10-14(8-17(25)27)20(28)24-23-9-13-3-5-15(6-4-13)26(29)30/h3-7,9,14H,8,10H2,1-2H3,(H,24,28)(H2,22,31,32)/b23-9+	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	0.690	n/a	n/a	n/a	n/a	n/a
Kaunas University of Technology Curated by ChEMBL					Assay Description Binding affinity to recombinant human 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 anhydrases; II & IX (Homo sapiens (Human))	BDBM50503786 (CHEMBL4555622) Show SMILES Cc1cc(N2CC(CC2=O)C(=O)N\N=C\c2ccc(cc2)[N+]([O-])=O)c(Cl)c(C)c1S(N)(=O)=O Show InChI InChI=1S/C20H20ClN5O6S/c1-11-7-16(18(21)12(2)19(11)33(22,31)32)25-10-14(8-17(25)27)20(28)24-23-9-13-3-5-15(6-4-13)26(29)30/h3-7,9,14H,8,10H2,1-2H3,(H,24,28)(H2,22,31,32)/b23-9+	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	0.0360	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))	BDBM50503786 (CHEMBL4555622) Show SMILES Cc1cc(N2CC(CC2=O)C(=O)N\N=C\c2ccc(cc2)[N+]([O-])=O)c(Cl)c(C)c1S(N)(=O)=O Show InChI InChI=1S/C20H20ClN5O6S/c1-11-7-16(18(21)12(2)19(11)33(22,31)32)25-10-14(8-17(25)27)20(28)24-23-9-13-3-5-15(6-4-13)26(29)30/h3-7,9,14H,8,10H2,1-2H3,(H,24,28)(H2,22,31,32)/b23-9+	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	0.390	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))	BDBM50503786 (CHEMBL4555622) Show SMILES Cc1cc(N2CC(CC2=O)C(=O)N\N=C\c2ccc(cc2)[N+]([O-])=O)c(Cl)c(C)c1S(N)(=O)=O Show InChI InChI=1S/C20H20ClN5O6S/c1-11-7-16(18(21)12(2)19(11)33(22,31)32)25-10-14(8-17(25)27)20(28)24-23-9-13-3-5-15(6-4-13)26(29)30/h3-7,9,14H,8,10H2,1-2H3,(H,24,28)(H2,22,31,32)/b23-9+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	0.0630	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