BDBM50288191 CHEMBL4170860

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

InChI Key: InChIKey=AYJMGAFUVYABJX-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 = 50288191   

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))	BDBM50288191 (CHEMBL4170860) Show SMILES Cl.CC(C)NCC(O)COc1ccc(cc1)C(=O)NCCc1ccc(cc1)S(N)(=O)=O Show InChI InChI=1S/C21H29N3O5S.ClH/c1-15(2)24-13-18(25)14-29-19-7-5-17(6-8-19)21(26)23-12-11-16-3-9-20(10-4-16)30(22,27)28;/h3-10,15,18,24-25H,11-14H2,1-2H3,(H,23,26)(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 Similars	Article PubMed	3	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))	BDBM50288191 (CHEMBL4170860) Show SMILES Cl.CC(C)NCC(O)COc1ccc(cc1)C(=O)NCCc1ccc(cc1)S(N)(=O)=O Show InChI InChI=1S/C21H29N3O5S.ClH/c1-15(2)24-13-18(25)14-29-19-7-5-17(6-8-19)21(26)23-12-11-16-3-9-20(10-4-16)30(22,27)28;/h3-10,15,18,24-25H,11-14H2,1-2H3,(H,23,26)(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 Similars	Article PubMed	8.90	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
Carbonic anhydrase (Homo sapiens (Human))	BDBM50288191 (CHEMBL4170860) Show SMILES Cl.CC(C)NCC(O)COc1ccc(cc1)C(=O)NCCc1ccc(cc1)S(N)(=O)=O Show InChI InChI=1S/C21H29N3O5S.ClH/c1-15(2)24-13-18(25)14-29-19-7-5-17(6-8-19)21(26)23-12-11-16-3-9-20(10-4-16)30(22,27)28;/h3-10,15,18,24-25H,11-14H2,1-2H3,(H,23,26)(H2,22,27,28);1H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	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
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))	BDBM50288191 (CHEMBL4170860) Show SMILES Cl.CC(C)NCC(O)COc1ccc(cc1)C(=O)NCCc1ccc(cc1)S(N)(=O)=O Show InChI InChI=1S/C21H29N3O5S.ClH/c1-15(2)24-13-18(25)14-29-19-7-5-17(6-8-19)21(26)23-12-11-16-3-9-20(10-4-16)30(22,27)28;/h3-10,15,18,24-25H,11-14H2,1-2H3,(H,23,26)(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 Similars	Article PubMed	62	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
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50288191 (CHEMBL4170860) Show SMILES Cl.CC(C)NCC(O)COc1ccc(cc1)C(=O)NCCc1ccc(cc1)S(N)(=O)=O Show InChI InChI=1S/C21H29N3O5S.ClH/c1-15(2)24-13-18(25)14-29-19-7-5-17(6-8-19)21(26)23-12-11-16-3-9-20(10-4-16)30(22,27)28;/h3-10,15,18,24-25H,11-14H2,1-2H3,(H,23,26)(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 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))	BDBM50288191 (CHEMBL4170860) Show SMILES Cl.CC(C)NCC(O)COc1ccc(cc1)C(=O)NCCc1ccc(cc1)S(N)(=O)=O Show InChI InChI=1S/C21H29N3O5S.ClH/c1-15(2)24-13-18(25)14-29-19-7-5-17(6-8-19)21(26)23-12-11-16-3-9-20(10-4-16)30(22,27)28;/h3-10,15,18,24-25H,11-14H2,1-2H3,(H,23,26)(H2,22,27,28);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