BDBM50288240 CHEMBL4159562

SMILES: Cl.CCCNCC(O)COc1ccc(cc1)C(=O)NCCc1ccc(cc1)S(N)(=O)=O

InChI Key: InChIKey=SKEGMIPRMMELBX-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 = 50288240   

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))	BDBM50288240 (CHEMBL4159562) Show SMILES Cl.CCCNCC(O)COc1ccc(cc1)C(=O)NCCc1ccc(cc1)S(N)(=O)=O Show InChI InChI=1S/C21H29N3O5S.ClH/c1-2-12-23-14-18(25)15-29-19-7-5-17(6-8-19)21(26)24-13-11-16-3-9-20(10-4-16)30(22,27)28;/h3-10,18,23,25H,2,11-15H2,1H3,(H,24,26)(H2,22,27,28);1H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florence Curated by ChEMBL					Assay Description 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 anhydrases; II & IX (Homo sapiens (Human))	BDBM50288240 (CHEMBL4159562) Show SMILES Cl.CCCNCC(O)COc1ccc(cc1)C(=O)NCCc1ccc(cc1)S(N)(=O)=O Show InChI InChI=1S/C21H29N3O5S.ClH/c1-2-12-23-14-18(25)15-29-19-7-5-17(6-8-19)21(26)24-13-11-16-3-9-20(10-4-16)30(22,27)28;/h3-10,18,23,25H,2,11-15H2,1H3,(H,24,26)(H2,22,27,28);1H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	7.40	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))	BDBM50288240 (CHEMBL4159562) Show SMILES Cl.CCCNCC(O)COc1ccc(cc1)C(=O)NCCc1ccc(cc1)S(N)(=O)=O Show InChI InChI=1S/C21H29N3O5S.ClH/c1-2-12-23-14-18(25)15-29-19-7-5-17(6-8-19)21(26)24-13-11-16-3-9-20(10-4-16)30(22,27)28;/h3-10,18,23,25H,2,11-15H2,1H3,(H,24,26)(H2,22,27,28);1H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	18	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))	BDBM50288240 (CHEMBL4159562) Show SMILES Cl.CCCNCC(O)COc1ccc(cc1)C(=O)NCCc1ccc(cc1)S(N)(=O)=O Show InChI InChI=1S/C21H29N3O5S.ClH/c1-2-12-23-14-18(25)15-29-19-7-5-17(6-8-19)21(26)24-13-11-16-3-9-20(10-4-16)30(22,27)28;/h3-10,18,23,25H,2,11-15H2,1H3,(H,24,26)(H2,22,27,28);1H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	52	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-1 adrenergic receptor (Homo sapiens (Human))	BDBM50288240 (CHEMBL4159562) Show SMILES Cl.CCCNCC(O)COc1ccc(cc1)C(=O)NCCc1ccc(cc1)S(N)(=O)=O Show InChI InChI=1S/C21H29N3O5S.ClH/c1-2-12-23-14-18(25)15-29-19-7-5-17(6-8-19)21(26)24-13-11-16-3-9-20(10-4-16)30(22,27)28;/h3-10,18,23,25H,2,11-15H2,1H3,(H,24,26)(H2,22,27,28);1H	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents 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
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50288240 (CHEMBL4159562) Show SMILES Cl.CCCNCC(O)COc1ccc(cc1)C(=O)NCCc1ccc(cc1)S(N)(=O)=O Show InChI InChI=1S/C21H29N3O5S.ClH/c1-2-12-23-14-18(25)15-29-19-7-5-17(6-8-19)21(26)24-13-11-16-3-9-20(10-4-16)30(22,27)28;/h3-10,18,23,25H,2,11-15H2,1H3,(H,24,26)(H2,22,27,28);1H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents 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