BDBM50040428 CHEMBL3360591

SMILES: NS(=O)(=O)c1ccc(CCNC(=O)CCCNC(=O)Nc2ccc(cc2)[N+]([O-])=O)cc1

InChI Key: InChIKey=GIXRHINNRGUEBQ-UHFFFAOYSA-N

Data: 11 KI

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 11 hits for monomerid = 50040428   

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))	BDBM50040428 (CHEMBL3360591) Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CCCNC(=O)Nc2ccc(cc2)[N+]([O-])=O)cc1 Show InChI InChI=1S/C19H23N5O6S/c20-31(29,30)17-9-3-14(4-10-17)11-13-21-18(25)2-1-12-22-19(26)23-15-5-7-16(8-6-15)24(27)28/h3-10H,1-2,11-13H2,(H,21,25)(H2,20,29,30)(H2,22,23,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	6.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human recombinant carbonic anhydrase 2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay				Bioorg Med Chem 22: 6768-75 (2015) Article DOI: 10.1016/j.bmc.2014.10.041 BindingDB Entry DOI: 10.7270/Q2697560
					More data for this Ligand-Target Pair
Carbonic anhydrase 7 (Homo sapiens (Human))	BDBM50040428 (CHEMBL3360591) Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CCCNC(=O)Nc2ccc(cc2)[N+]([O-])=O)cc1 Show InChI InChI=1S/C19H23N5O6S/c20-31(29,30)17-9-3-14(4-10-17)11-13-21-18(25)2-1-12-22-19(26)23-15-5-7-16(8-6-15)24(27)28/h3-10H,1-2,11-13H2,(H,21,25)(H2,20,29,30)(H2,22,23,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human recombinant carbonic anhydrase 7 pre-incubated for 15 mins by stopped-flow CO2 hydration assay				Bioorg Med Chem 22: 6768-75 (2015) Article DOI: 10.1016/j.bmc.2014.10.041 BindingDB Entry DOI: 10.7270/Q2697560
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50040428 (CHEMBL3360591) Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CCCNC(=O)Nc2ccc(cc2)[N+]([O-])=O)cc1 Show InChI InChI=1S/C19H23N5O6S/c20-31(29,30)17-9-3-14(4-10-17)11-13-21-18(25)2-1-12-22-19(26)23-15-5-7-16(8-6-15)24(27)28/h3-10H,1-2,11-13H2,(H,21,25)(H2,20,29,30)(H2,22,23,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	42	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human recombinant carbonic anhydrase 1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay				Bioorg Med Chem 22: 6768-75 (2015) Article DOI: 10.1016/j.bmc.2014.10.041 BindingDB Entry DOI: 10.7270/Q2697560
					More data for this Ligand-Target Pair
Carbonic anhydrase 12 (Homo sapiens (Human))	BDBM50040428 (CHEMBL3360591) Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CCCNC(=O)Nc2ccc(cc2)[N+]([O-])=O)cc1 Show InChI InChI=1S/C19H23N5O6S/c20-31(29,30)17-9-3-14(4-10-17)11-13-21-18(25)2-1-12-22-19(26)23-15-5-7-16(8-6-15)24(27)28/h3-10H,1-2,11-13H2,(H,21,25)(H2,20,29,30)(H2,22,23,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	43	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human recombinant carbonic anhydrase 12 pre-incubated for 15 mins by stopped-flow CO2 hydration assay				Bioorg Med Chem 22: 6768-75 (2015) Article DOI: 10.1016/j.bmc.2014.10.041 BindingDB Entry DOI: 10.7270/Q2697560
					More data for this Ligand-Target Pair
Carbonic Anhydrase XIV (Homo sapiens (Human))	BDBM50040428 (CHEMBL3360591) Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CCCNC(=O)Nc2ccc(cc2)[N+]([O-])=O)cc1 Show InChI InChI=1S/C19H23N5O6S/c20-31(29,30)17-9-3-14(4-10-17)11-13-21-18(25)2-1-12-22-19(26)23-15-5-7-16(8-6-15)24(27)28/h3-10H,1-2,11-13H2,(H,21,25)(H2,20,29,30)(H2,22,23,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	59	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human recombinant carbonic anhydrase 14 pre-incubated for 15 mins by stopped-flow CO2 hydration assay				Bioorg Med Chem 22: 6768-75 (2015) Article DOI: 10.1016/j.bmc.2014.10.041 BindingDB Entry DOI: 10.7270/Q2697560
					More data for this Ligand-Target Pair
Carbonic anhydrase 6 (CA-VI) (Homo sapiens (Human))	BDBM50040428 (CHEMBL3360591) Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CCCNC(=O)Nc2ccc(cc2)[N+]([O-])=O)cc1 Show InChI InChI=1S/C19H23N5O6S/c20-31(29,30)17-9-3-14(4-10-17)11-13-21-18(25)2-1-12-22-19(26)23-15-5-7-16(8-6-15)24(27)28/h3-10H,1-2,11-13H2,(H,21,25)(H2,20,29,30)(H2,22,23,26)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	>120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human recombinant carbonic anhydrase 6 pre-incubated for 15 mins by stopped-flow CO2 hydration assay				Bioorg Med Chem 22: 6768-75 (2015) Article DOI: 10.1016/j.bmc.2014.10.041 BindingDB Entry DOI: 10.7270/Q2697560
					More data for this Ligand-Target Pair
Carbonic Anhydrase VA (Homo sapiens (Human))	BDBM50040428 (CHEMBL3360591) Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CCCNC(=O)Nc2ccc(cc2)[N+]([O-])=O)cc1 Show InChI InChI=1S/C19H23N5O6S/c20-31(29,30)17-9-3-14(4-10-17)11-13-21-18(25)2-1-12-22-19(26)23-15-5-7-16(8-6-15)24(27)28/h3-10H,1-2,11-13H2,(H,21,25)(H2,20,29,30)(H2,22,23,26)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	124	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human recombinant carbonic anhydrase 5A pre-incubated for 15 mins by stopped-flow CO2 hydration assay				Bioorg Med Chem 22: 6768-75 (2015) Article DOI: 10.1016/j.bmc.2014.10.041 BindingDB Entry DOI: 10.7270/Q2697560
					More data for this Ligand-Target Pair
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM50040428 (CHEMBL3360591) Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CCCNC(=O)Nc2ccc(cc2)[N+]([O-])=O)cc1 Show InChI InChI=1S/C19H23N5O6S/c20-31(29,30)17-9-3-14(4-10-17)11-13-21-18(25)2-1-12-22-19(26)23-15-5-7-16(8-6-15)24(27)28/h3-10H,1-2,11-13H2,(H,21,25)(H2,20,29,30)(H2,22,23,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	139	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human recombinant carbonic anhydrase 9 pre-incubated for 15 mins by stopped-flow CO2 hydration assay				Bioorg Med Chem 22: 6768-75 (2015) Article DOI: 10.1016/j.bmc.2014.10.041 BindingDB Entry DOI: 10.7270/Q2697560
					More data for this Ligand-Target Pair
Carbonic anhydrase 13 (CA XIII) (Homo sapiens (Human))	BDBM50040428 (CHEMBL3360591) Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CCCNC(=O)Nc2ccc(cc2)[N+]([O-])=O)cc1 Show InChI InChI=1S/C19H23N5O6S/c20-31(29,30)17-9-3-14(4-10-17)11-13-21-18(25)2-1-12-22-19(26)23-15-5-7-16(8-6-15)24(27)28/h3-10H,1-2,11-13H2,(H,21,25)(H2,20,29,30)(H2,22,23,26)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	>240	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human recombinant carbonic anhydrase 13 pre-incubated for 15 mins by stopped-flow CO2 hydration assay				Bioorg Med Chem 22: 6768-75 (2015) Article DOI: 10.1016/j.bmc.2014.10.041 BindingDB Entry DOI: 10.7270/Q2697560
					More data for this Ligand-Target Pair
Carbonic anhydrase 4 (Homo sapiens (Human))	BDBM50040428 (CHEMBL3360591) Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CCCNC(=O)Nc2ccc(cc2)[N+]([O-])=O)cc1 Show InChI InChI=1S/C19H23N5O6S/c20-31(29,30)17-9-3-14(4-10-17)11-13-21-18(25)2-1-12-22-19(26)23-15-5-7-16(8-6-15)24(27)28/h3-10H,1-2,11-13H2,(H,21,25)(H2,20,29,30)(H2,22,23,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	738	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human recombinant carbonic anhydrase 4 pre-incubated for 15 mins by stopped-flow CO2 hydration assay				Bioorg Med Chem 22: 6768-75 (2015) Article DOI: 10.1016/j.bmc.2014.10.041 BindingDB Entry DOI: 10.7270/Q2697560
					More data for this Ligand-Target Pair
Carbonic Anhydrase III (Homo sapiens (Human))	BDBM50040428 (CHEMBL3360591) Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)CCCNC(=O)Nc2ccc(cc2)[N+]([O-])=O)cc1 Show InChI InChI=1S/C19H23N5O6S/c20-31(29,30)17-9-3-14(4-10-17)11-13-21-18(25)2-1-12-22-19(26)23-15-5-7-16(8-6-15)24(27)28/h3-10H,1-2,11-13H2,(H,21,25)(H2,20,29,30)(H2,22,23,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	>2.10E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of human recombinant carbonic anhydrase 3 pre-incubated for 15 mins by stopped-flow CO2 hydration assay				Bioorg Med Chem 22: 6768-75 (2015) Article DOI: 10.1016/j.bmc.2014.10.041 BindingDB Entry DOI: 10.7270/Q2697560
					More data for this Ligand-Target Pair