BDBM50369883 CHEMBL4160707

SMILES: NS(=O)(=O)c1ccc(cc1)C(=O)N1CCN[C@H](Cc2ccccc2)C1

InChI Key: InChIKey=PUFUKRGYJIGJDK-MRXNPFEDSA-N

Data: 4 KI

PDB links: 1 PDB ID matches this monomer.

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 4 hits for monomerid = 50369883   

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))	BDBM50369883 (CHEMBL4160707) Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1CCN[C@H](Cc2ccccc2)C1 |r| Show InChI InChI=1S/C18H21N3O3S/c19-25(23,24)17-8-6-15(7-9-17)18(22)21-11-10-20-16(13-21)12-14-4-2-1-3-5-14/h1-9,16,20H,10-13H2,(H2,19,23,24)/t16-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	Article PubMed	4.60	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 human membrane-anchored carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by pheno...				Eur J Med Chem 151: 363-375 (2018) Article DOI: 10.1016/j.ejmech.2018.04.002 BindingDB Entry DOI: 10.7270/Q25H7JTC
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50369883 (CHEMBL4160707) Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1CCN[C@H](Cc2ccccc2)C1 |r| Show InChI InChI=1S/C18H21N3O3S/c19-25(23,24)17-8-6-15(7-9-17)18(22)21-11-10-20-16(13-21)12-14-4-2-1-3-5-14/h1-9,16,20H,10-13H2,(H2,19,23,24)/t16-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	Article PubMed	15	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 human cytosolic carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red ba...				Eur J Med Chem 151: 363-375 (2018) Article DOI: 10.1016/j.ejmech.2018.04.002 BindingDB Entry DOI: 10.7270/Q25H7JTC
					More data for this Ligand-Target Pair
Carbonic anhydrase (Homo sapiens (Human))	BDBM50369883 (CHEMBL4160707) Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1CCN[C@H](Cc2ccccc2)C1 |r| Show InChI InChI=1S/C18H21N3O3S/c19-25(23,24)17-8-6-15(7-9-17)18(22)21-11-10-20-16(13-21)12-14-4-2-1-3-5-14/h1-9,16,20H,10-13H2,(H2,19,23,24)/t16-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	49	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 human cytosolic carbonic anhydrase 1 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red ba...				Eur J Med Chem 151: 363-375 (2018) Article DOI: 10.1016/j.ejmech.2018.04.002 BindingDB Entry DOI: 10.7270/Q25H7JTC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrases; II & IX (Homo sapiens (Human))	BDBM50369883 (CHEMBL4160707) Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1CCN[C@H](Cc2ccccc2)C1 |r| Show InChI InChI=1S/C18H21N3O3S/c19-25(23,24)17-8-6-15(7-9-17)18(22)21-11-10-20-16(13-21)12-14-4-2-1-3-5-14/h1-9,16,20H,10-13H2,(H2,19,23,24)/t16-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	Article PubMed	1.72E+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 human transmembrane tumor-associated carbonic anhydrase 9 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to tes...				Eur J Med Chem 151: 363-375 (2018) Article DOI: 10.1016/j.ejmech.2018.04.002 BindingDB Entry DOI: 10.7270/Q25H7JTC
					More data for this Ligand-Target Pair