BDBM50288201 CHEMBL4167532

SMILES: Cl.NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(OCC(O)CNCCO)cc2)cc1

InChI Key: InChIKey=DMCFXJFPALOEIP-UHFFFAOYSA-N

Data: 6 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 6 hits for monomerid = 50288201   

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 anhydrases; II & IX (Homo sapiens (Human))	BDBM50288201 (CHEMBL4167532) Show SMILES Cl.NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(OCC(O)CNCCO)cc2)cc1 Show InChI InChI=1S/C20H27N3O6S.ClH/c21-30(27,28)19-7-1-15(2-8-19)9-10-23-20(26)16-3-5-18(6-4-16)29-14-17(25)13-22-11-12-24;/h1-8,17,22,24-25H,9-14H2,(H,23,26)(H2,21,27,28);1H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	5.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florence Curated by ChEMBL					Assay Description Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay				J Med Chem 61: 5380-5394 (2018) Article DOI: 10.1021/acs.jmedchem.8b00625 BindingDB Entry DOI: 10.7270/Q2XS5XX3
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50288201 (CHEMBL4167532) Show SMILES Cl.NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(OCC(O)CNCCO)cc2)cc1 Show InChI InChI=1S/C20H27N3O6S.ClH/c21-30(27,28)19-7-1-15(2-8-19)9-10-23-20(26)16-3-5-18(6-4-16)29-14-17(25)13-22-11-12-24;/h1-8,17,22,24-25H,9-14H2,(H,23,26)(H2,21,27,28);1H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	17	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florence Curated by ChEMBL					Assay Description Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay				J Med Chem 61: 5380-5394 (2018) Article DOI: 10.1021/acs.jmedchem.8b00625 BindingDB Entry DOI: 10.7270/Q2XS5XX3
					More data for this Ligand-Target Pair
Carbonic anhydrase (Homo sapiens (Human))	BDBM50288201 (CHEMBL4167532) Show SMILES Cl.NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(OCC(O)CNCCO)cc2)cc1 Show InChI InChI=1S/C20H27N3O6S.ClH/c21-30(27,28)19-7-1-15(2-8-19)9-10-23-20(26)16-3-5-18(6-4-16)29-14-17(25)13-22-11-12-24;/h1-8,17,22,24-25H,9-14H2,(H,23,26)(H2,21,27,28);1H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	28	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florence Curated by ChEMBL					Assay Description Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay				J Med Chem 61: 5380-5394 (2018) Article DOI: 10.1021/acs.jmedchem.8b00625 BindingDB Entry DOI: 10.7270/Q2XS5XX3
					More data for this Ligand-Target Pair
Carbonic anhydrase (Homo sapiens (Human))	BDBM50288201 (CHEMBL4167532) Show SMILES Cl.NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(OCC(O)CNCCO)cc2)cc1 Show InChI InChI=1S/C20H27N3O6S.ClH/c21-30(27,28)19-7-1-15(2-8-19)9-10-23-20(26)16-3-5-18(6-4-16)29-14-17(25)13-22-11-12-24;/h1-8,17,22,24-25H,9-14H2,(H,23,26)(H2,21,27,28);1H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	33	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florence Curated by ChEMBL					Assay Description Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay				J Med Chem 61: 5380-5394 (2018) Article DOI: 10.1021/acs.jmedchem.8b00625 BindingDB Entry DOI: 10.7270/Q2XS5XX3
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50288201 (CHEMBL4167532) Show SMILES Cl.NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(OCC(O)CNCCO)cc2)cc1 Show InChI InChI=1S/C20H27N3O6S.ClH/c21-30(27,28)19-7-1-15(2-8-19)9-10-23-20(26)16-3-5-18(6-4-16)29-14-17(25)13-22-11-12-24;/h1-8,17,22,24-25H,9-14H2,(H,23,26)(H2,21,27,28);1H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	<1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florence Curated by ChEMBL					Assay Description Displacement of [3H]-CGP12177 from human beta2 ADR expressed in HEK293T cell membrane after 90 mins by scintillation counting				J Med Chem 61: 5380-5394 (2018) Article DOI: 10.1021/acs.jmedchem.8b00625 BindingDB Entry DOI: 10.7270/Q2XS5XX3
					More data for this Ligand-Target Pair
Beta-1 adrenergic receptor (Homo sapiens (Human))	BDBM50288201 (CHEMBL4167532) Show SMILES Cl.NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(OCC(O)CNCCO)cc2)cc1 Show InChI InChI=1S/C20H27N3O6S.ClH/c21-30(27,28)19-7-1-15(2-8-19)9-10-23-20(26)16-3-5-18(6-4-16)29-14-17(25)13-22-11-12-24;/h1-8,17,22,24-25H,9-14H2,(H,23,26)(H2,21,27,28);1H	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	<1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florence Curated by ChEMBL					Assay Description Displacement of [3H]-CGP12177 from human beta1 ADR expressed in HEK293T cell membranes after 90 mins by scintillation counting				J Med Chem 61: 5380-5394 (2018) Article DOI: 10.1021/acs.jmedchem.8b00625 BindingDB Entry DOI: 10.7270/Q2XS5XX3
					More data for this Ligand-Target Pair