BDBM50236906 CHEMBL4072973

SMILES: Cc1c(Cc2ccccc2)c(=O)oc2cc(OS(C)(=O)=O)ccc12

InChI Key: InChIKey=FNVRQJZWEFVUOH-UHFFFAOYSA-N

Data: 4 IC50

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 = 50236906   

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
Aldehyde dehydrogenase 1A1 (ALDH1A1) (Homo sapiens (Human))	BDBM50236906 (CHEMBL4072973) Show SMILES Cc1c(Cc2ccccc2)c(=O)oc2cc(OS(C)(=O)=O)ccc12 Show InChI InChI=1S/C18H16O5S/c1-12-15-9-8-14(23-24(2,20)21)11-17(15)22-18(19)16(12)10-13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	2.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description In vitro for its ability to displace [3H]- spiperone from cloned human dopamine D2 long receptor expressed in CHO cells				J Med Chem 60: 2439-2455 (2017) Article DOI: 10.1021/acs.jmedchem.6b01825 BindingDB Entry DOI: 10.7270/Q2M32Z11
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldehyde dehydrogenase family 1 member A3 (Homo sapiens (Human))	BDBM50236906 (CHEMBL4072973) Show SMILES Cc1c(Cc2ccccc2)c(=O)oc2cc(OS(C)(=O)=O)ccc12 Show InChI InChI=1S/C18H16O5S/c1-12-15-9-8-14(23-24(2,20)21)11-17(15)22-18(19)16(12)10-13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Inhibition of full length recombinant human ALDH1A3 expressed in Escherichia coli BL21(DE3) assessed as reduction in dehydrogenase activity by measur...				J Med Chem 60: 2439-2455 (2017) Article DOI: 10.1021/acs.jmedchem.6b01825 BindingDB Entry DOI: 10.7270/Q2M32Z11
					More data for this Ligand-Target Pair
Retinal dehydrogenase 2 (Homo sapiens (Human))	BDBM50236906 (CHEMBL4072973) Show SMILES Cc1c(Cc2ccccc2)c(=O)oc2cc(OS(C)(=O)=O)ccc12 Show InChI InChI=1S/C18H16O5S/c1-12-15-9-8-14(23-24(2,20)21)11-17(15)22-18(19)16(12)10-13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Inhibition of full length recombinant human ALDH1A2 expressed in Escherichia coli BL21(DE3) assessed as reduction in dehydrogenase activity by measur...				J Med Chem 60: 2439-2455 (2017) Article DOI: 10.1021/acs.jmedchem.6b01825 BindingDB Entry DOI: 10.7270/Q2M32Z11
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase X, mitochondrial (Homo sapiens (Human))	BDBM50236906 (CHEMBL4072973) Show SMILES Cc1c(Cc2ccccc2)c(=O)oc2cc(OS(C)(=O)=O)ccc12 Show InChI InChI=1S/C18H16O5S/c1-12-15-9-8-14(23-24(2,20)21)11-17(15)22-18(19)16(12)10-13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Inhibition of full length recombinant human ALDH1B1 expressed in Escherichia coli TunerDE3 assessed as reduction in dehydrogenase activity by measuri...				J Med Chem 60: 2439-2455 (2017) Article DOI: 10.1021/acs.jmedchem.6b01825 BindingDB Entry DOI: 10.7270/Q2M32Z11
					More data for this Ligand-Target Pair