BindingDB PrimarySearch

BDBM22794 1-benzyl-2,3-dihydro-1H-indole-2,3-dione::Isatin-based compound, 14

SMILES: O=C1N(Cc2ccccc2)c2ccccc2C1=O

InChI Key: InChIKey=SIISFRLGYDVIRG-UHFFFAOYSA-N

Data: 9 KI 5 IC50 1 EC50

PDB links: 1 PDB ID matches this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 15 hits for monomerid = 22794
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Factor XIIa (Homo sapiens (Human))	BDBM22794 (1-benzyl-2,3-dihydro-1H-indole-2,3-dione \| Isatin-...) Show SMILES O=C1N(Cc2ccccc2)c2ccccc2C1=O Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	870	-8.26	n/a	n/a	n/a	n/a	n/a	7.4	25
St. Jude Research Hospital					Assay Description CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...				J Med Chem 50: 1876-85 (2007) Article DOI: 10.1021/jm061471k BindingDB Entry DOI: 10.7270/Q2TX3CNK
St. Jude Research Hospital					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1) (Homo sapiens (Human))	BDBM22794 (1-benzyl-2,3-dihydro-1H-indole-2,3-dione \| Isatin-...) Show SMILES O=C1N(Cc2ccccc2)c2ccccc2C1=O Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Inhibition of human ALDH3A1 using benzaldehyde as substrate by Lineweaver-Burk plot analysis				J Med Chem 57: 714-22 (2014) Article DOI: 10.1021/jm401377v BindingDB Entry DOI: 10.7270/Q21V5GF2
Indiana University School of Medicine Curated by ChEMBL					More data for this Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT) (Homo sapiens (Human))	BDBM22794 (1-benzyl-2,3-dihydro-1H-indole-2,3-dione \| Isatin-...) Show SMILES O=C1N(Cc2ccccc2)c2ccccc2C1=O Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Research Hospital					Assay Description CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...				J Med Chem 50: 1876-85 (2007) Article DOI: 10.1021/jm061471k BindingDB Entry DOI: 10.7270/Q2TX3CNK
St. Jude Research Hospital					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1) (Homo sapiens (Human))	BDBM22794 (1-benzyl-2,3-dihydro-1H-indole-2,3-dione \| Isatin-...) Show SMILES O=C1N(Cc2ccccc2)c2ccccc2C1=O Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Inhibition of human ALDH3A1 by Lineweaver-Burk plot analysis in presence of NADP+				J Med Chem 57: 714-22 (2014) Article DOI: 10.1021/jm401377v BindingDB Entry DOI: 10.7270/Q21V5GF2
Indiana University School of Medicine Curated by ChEMBL					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, mitochondrial (Homo sapiens (Human))	BDBM22794 (1-benzyl-2,3-dihydro-1H-indole-2,3-dione \| Isatin-...) Show SMILES O=C1N(Cc2ccccc2)c2ccccc2C1=O Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	1.50E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Competitive inhibition of human ALDH2 using propionaldehyde as substrate by Lineweaver-Burk plot analysis				J Med Chem 57: 714-22 (2014) Article DOI: 10.1021/jm401377v BindingDB Entry DOI: 10.7270/Q21V5GF2
Indiana University School of Medicine Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Carboxylesterase 1 (Oryctolagus cuniculus (rabbit))	BDBM22794 (1-benzyl-2,3-dihydro-1H-indole-2,3-dione \| Isatin-...) Show SMILES O=C1N(Cc2ccccc2)c2ccccc2C1=O Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	1.90E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Research Hospital					Assay Description CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...				J Med Chem 50: 1876-85 (2007) Article DOI: 10.1021/jm061471k BindingDB Entry DOI: 10.7270/Q2TX3CNK
St. Jude Research Hospital					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, mitochondrial (Homo sapiens (Human))	BDBM22794 (1-benzyl-2,3-dihydro-1H-indole-2,3-dione \| Isatin-...) Show SMILES O=C1N(Cc2ccccc2)c2ccccc2C1=O Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	3.40E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Noncompetitive/mixed type inhibition of human ALDH2 by Lineweaver-Burk plot analysis in presence of NAD+				J Med Chem 57: 714-22 (2014) Article DOI: 10.1021/jm401377v BindingDB Entry DOI: 10.7270/Q21V5GF2
Indiana University School of Medicine Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Cholinesterases (Homo sapiens (Human))	BDBM22794 (1-benzyl-2,3-dihydro-1H-indole-2,3-dione \| Isatin-...) Show SMILES O=C1N(Cc2ccccc2)c2ccccc2C1=O Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Research Hospital					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. Estimates of the competitive inhibition constants (Ki) were ob...				J Med Chem 50: 1876-85 (2007) Article DOI: 10.1021/jm061471k BindingDB Entry DOI: 10.7270/Q2TX3CNK
St. Jude Research Hospital					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM22794 (1-benzyl-2,3-dihydro-1H-indole-2,3-dione \| Isatin-...) Show SMILES O=C1N(Cc2ccccc2)c2ccccc2C1=O Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Research Hospital					Assay Description The cholinesterase assays were performed using colorimetric method reported by Ellman. Estimates of the competitive inhibition constants (Ki) were ob...				J Med Chem 50: 1876-85 (2007) Article DOI: 10.1021/jm061471k BindingDB Entry DOI: 10.7270/Q2TX3CNK
St. Jude Research Hospital					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1) (Homo sapiens (Human))	BDBM22794 (1-benzyl-2,3-dihydro-1H-indole-2,3-dione \| Isatin-...) Show SMILES O=C1N(Cc2ccccc2)c2ccccc2C1=O Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Advancing Translational Sciences Curated by ChEMBL					Assay Description Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measure...				J Med Chem 61: 4883-4903 (2018) Article DOI: 10.1021/acs.jmedchem.8b00270 BindingDB Entry DOI: 10.7270/Q2SB48BH
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 3A1 (ALDH3A1) (Homo sapiens (Human))	BDBM22794 (1-benzyl-2,3-dihydro-1H-indole-2,3-dione \| Isatin-...) Show SMILES O=C1N(Cc2ccccc2)c2ccccc2C1=O Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	7.70E+3	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 human ALDH3A1 expressed in Escherichia coli BL21 (DE3) using benzaldehyde as substrate preincubated for 2 mins followed by ...				J Med Chem 57: 714-22 (2014) Article DOI: 10.1021/jm401377v BindingDB Entry DOI: 10.7270/Q21V5GF2
Indiana University School of Medicine Curated by ChEMBL					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, mitochondrial (Homo sapiens (Human))	BDBM22794 (1-benzyl-2,3-dihydro-1H-indole-2,3-dione \| Isatin-...) Show SMILES O=C1N(Cc2ccccc2)c2ccccc2C1=O Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	8.20E+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 human ALDH2 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence ...				J Med Chem 57: 714-22 (2014) Article DOI: 10.1021/jm401377v BindingDB Entry DOI: 10.7270/Q21V5GF2
Indiana University School of Medicine Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldehyde dehydrogenase 1A1 (ALDH1A1) (Homo sapiens (Human))	BDBM22794 (1-benzyl-2,3-dihydro-1H-indole-2,3-dione \| Isatin-...) Show SMILES O=C1N(Cc2ccccc2)c2ccccc2C1=O Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Inhibition of human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presenc...				J Med Chem 57: 714-22 (2014) Article DOI: 10.1021/jm401377v BindingDB Entry DOI: 10.7270/Q21V5GF2
Indiana University School of Medicine Curated by ChEMBL					More data for this Ligand-Target Pair
Aldehyde dehydrogenase 1A1 (ALDH1A1) (Homo sapiens (Human))	BDBM22794 (1-benzyl-2,3-dihydro-1H-indole-2,3-dione \| Isatin-...) Show SMILES O=C1N(Cc2ccccc2)c2ccccc2C1=O Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	4.87E+3	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Advancing Translational Sciences Curated by ChEMBL					Assay Description Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay				J Med Chem 61: 4883-4903 (2018) Article DOI: 10.1021/acs.jmedchem.8b00270 BindingDB Entry DOI: 10.7270/Q2SB48BH
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M1 (Homo sapiens (Human))	BDBM22794 (1-benzyl-2,3-dihydro-1H-indole-2,3-dione \| Isatin-...) Show SMILES O=C1N(Cc2ccccc2)c2ccccc2C1=O Show InChI	UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	10	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Positive allosteric modulator activity at human muscarinic receptor subtype 1 expressed in CHO-K1 cells by calcium mobilization assay				Bioorg Med Chem Lett 25: 384-8 (2014) Article DOI: 10.1016/j.bmcl.2014.11.011 BindingDB Entry DOI: 10.7270/Q24X59D5
Vanderbilt University Medical Center Curated by ChEMBL					More data for this Ligand-Target Pair