BDBM50279658 CHEMBL4164241

SMILES: COc1ccc(NC(=S)Nc2ccc3COB(O)c3c2)cc1

InChI Key: InChIKey=MGCVSDUNYUBXNB-UHFFFAOYSA-N

Data: 4 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 5 hits for monomerid = 50279658   

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 (Candida glabrata)	BDBM50279658 (CHEMBL4164241) Show SMILES COc1ccc(NC(=S)Nc2ccc3COB(O)c3c2)cc1 Show InChI InChI=1S/C15H15BN2O3S/c1-20-13-6-4-11(5-7-13)17-15(22)18-12-3-2-10-9-21-16(19)14(10)8-12/h2-8,19H,9H2,1H3,(H2,17,18,22)	KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	86	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Montpellier Curated by ChEMBL					Assay Description Inhibition of Candida glabrata Nce103 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay				ACS Med Chem Lett 8: 1194-1198 (2017) Article DOI: 10.1021/acsmedchemlett.7b00369 BindingDB Entry DOI: 10.7270/Q2SN0CHK
					More data for this Ligand-Target Pair
Carbonic Anhydrase 2 (Can2) (Cryptococcus neoformans var. grubii (Filobasidiell...)	BDBM50279658 (CHEMBL4164241) Show SMILES COc1ccc(NC(=S)Nc2ccc3COB(O)c3c2)cc1 Show InChI InChI=1S/C15H15BN2O3S/c1-20-13-6-4-11(5-7-13)17-15(22)18-12-3-2-10-9-21-16(19)14(10)8-12/h2-8,19H,9H2,1H3,(H2,17,18,22)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	89	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Montpellier Curated by ChEMBL					Assay Description Inhibition of Cryptococcus neoformans Can2 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay				ACS Med Chem Lett 8: 1194-1198 (2017) Article DOI: 10.1021/acsmedchemlett.7b00369 BindingDB Entry DOI: 10.7270/Q2SN0CHK
					More data for this Ligand-Target Pair
Carbonic anhydrase (Homo sapiens (Human))	BDBM50279658 (CHEMBL4164241) Show SMILES COc1ccc(NC(=S)Nc2ccc3COB(O)c3c2)cc1 Show InChI InChI=1S/C15H15BN2O3S/c1-20-13-6-4-11(5-7-13)17-15(22)18-12-3-2-10-9-21-16(19)14(10)8-12/h2-8,19H,9H2,1H3,(H2,17,18,22)	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	514	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Montpellier Curated by ChEMBL					Assay Description Inhibitory activity against human liver Dihydrodipicolinate reductase (DHPR)				ACS Med Chem Lett 8: 1194-1198 (2017) Article DOI: 10.1021/acsmedchemlett.7b00369 BindingDB Entry DOI: 10.7270/Q2SN0CHK
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50279658 (CHEMBL4164241) Show SMILES COc1ccc(NC(=S)Nc2ccc3COB(O)c3c2)cc1 Show InChI InChI=1S/C15H15BN2O3S/c1-20-13-6-4-11(5-7-13)17-15(22)18-12-3-2-10-9-21-16(19)14(10)8-12/h2-8,19H,9H2,1H3,(H2,17,18,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars		1.25E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50279658 (CHEMBL4164241) Show SMILES COc1ccc(NC(=S)Nc2ccc3COB(O)c3c2)cc1 Show InChI InChI=1S/C15H15BN2O3S/c1-20-13-6-4-11(5-7-13)17-15(22)18-12-3-2-10-9-21-16(19)14(10)8-12/h2-8,19H,9H2,1H3,(H2,17,18,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.25E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Montpellier Curated by ChEMBL					Assay Description Inhibitory activity against rat striatal synaptosomes Dihydrodipicolinate reductase (DHPR)				ACS Med Chem Lett 8: 1194-1198 (2017) Article DOI: 10.1021/acsmedchemlett.7b00369 BindingDB Entry DOI: 10.7270/Q2SN0CHK
					More data for this Ligand-Target Pair