Found 6 hits of ic50 for monomerid = 50076741 Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kJ/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
Aldehyde dehydrogenase 1A1
(Homo sapiens (Human)) | BDBM50076741
(CHEMBL3416562)Show SMILES CCOC(=O)CSc1nc2c3ccccc3sc2c(=O)n1CCCN1CCCC1 Show InChI InChI=1S/C21H25N3O3S2/c1-2-27-17(25)14-28-21-22-18-15-8-3-4-9-16(15)29-19(18)20(26)24(21)13-7-12-23-10-5-6-11-23/h3-4,8-9H,2,5-7,10-14H2,1H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
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CHEMBL MCE PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description Inhibition of ALDH1A (unknown origin) |
Eur J Med Chem 187: (2020)
Article DOI: 10.1016/j.ejmech.2019.111923 BindingDB Entry DOI: 10.7270/Q22F7RZ1 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Aldehyde dehydrogenase 1A1
(Homo sapiens (Human)) | BDBM50076741
(CHEMBL3416562)Show SMILES CCOC(=O)CSc1nc2c3ccccc3sc2c(=O)n1CCCN1CCCC1 Show InChI InChI=1S/C21H25N3O3S2/c1-2-27-17(25)14-28-21-22-18-15-8-3-4-9-16(15)29-19(18)20(26)24(21)13-7-12-23-10-5-6-11-23/h3-4,8-9H,2,5-7,10-14H2,1H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 4.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Indiana University
Curated by ChEMBL
| Assay Description Inhibition of recombinant human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis... |
J Med Chem 58: 1964-75 (2015)
Article DOI: 10.1021/jm501900s BindingDB Entry DOI: 10.7270/Q22V2HTK |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Aldehyde dehydrogenase 1A1
(Homo sapiens (Human)) | BDBM50076741
(CHEMBL3416562)Show SMILES CCOC(=O)CSc1nc2c3ccccc3sc2c(=O)n1CCCN1CCCC1 Show InChI InChI=1S/C21H25N3O3S2/c1-2-27-17(25)14-28-21-22-18-15-8-3-4-9-16(15)29-19(18)20(26)24(21)13-7-12-23-10-5-6-11-23/h3-4,8-9H,2,5-7,10-14H2,1H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 4.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as substrate by spectrophotometry |
Citation and Details
Article DOI: 10.1016/j.bmc.2021.116352 BindingDB Entry DOI: 10.7270/Q2F47SX9 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Aldehyde dehydrogenase 1A1
(Homo sapiens (Human)) | BDBM50076741
(CHEMBL3416562)Show SMILES CCOC(=O)CSc1nc2c3ccccc3sc2c(=O)n1CCCN1CCCC1 Show InChI InChI=1S/C21H25N3O3S2/c1-2-27-17(25)14-28-21-22-18-15-8-3-4-9-16(15)29-19(18)20(26)24(21)13-7-12-23-10-5-6-11-23/h3-4,8-9H,2,5-7,10-14H2,1H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 4.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2020.112940 BindingDB Entry DOI: 10.7270/Q26Q229B |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Aldehyde dehydrogenase 1A1
(Homo sapiens (Human)) | BDBM50076741
(CHEMBL3416562)Show SMILES CCOC(=O)CSc1nc2c3ccccc3sc2c(=O)n1CCCN1CCCC1 Show InChI InChI=1S/C21H25N3O3S2/c1-2-27-17(25)14-28-21-22-18-15-8-3-4-9-16(15)29-19(18)20(26)24(21)13-7-12-23-10-5-6-11-23/h3-4,8-9H,2,5-7,10-14H2,1H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 6.89E+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 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 | 3D Structure (crystal) |
Aldehyde dehydrogenase 1A1
(Homo sapiens (Human)) | BDBM50076741
(CHEMBL3416562)Show SMILES CCOC(=O)CSc1nc2c3ccccc3sc2c(=O)n1CCCN1CCCC1 Show InChI InChI=1S/C21H25N3O3S2/c1-2-27-17(25)14-28-21-22-18-15-8-3-4-9-16(15)29-19(18)20(26)24(21)13-7-12-23-10-5-6-11-23/h3-4,8-9H,2,5-7,10-14H2,1H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | >5.70E+4 | 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 | 3D Structure (crystal) |