Found 8 hits for monomerid = 50459588 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
(Homo sapiens (Human)) | BDBM50459588
(CHEMBL4210115)Show SMILES Fc1cccc(CSc2nc3nn(cc3c(=O)n2-c2ccccc2)C2COC2)c1 Show InChI InChI=1S/C21H17FN4O2S/c22-15-6-4-5-14(9-15)13-29-21-23-19-18(10-25(24-19)17-11-28-12-17)20(27)26(21)16-7-2-1-3-8-16/h1-10,17H,11-13H2 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid PDB UniChem
| PDB Article PubMed
| n/a | n/a | 80 | 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 recombinant ALDH1A1 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry |
J Med Chem 61: 8754-8773 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Aldehyde dehydrogenase family 1 member A3
(Homo sapiens (Human)) | BDBM50459588
(CHEMBL4210115)Show SMILES Fc1cccc(CSc2nc3nn(cc3c(=O)n2-c2ccccc2)C2COC2)c1 Show InChI InChI=1S/C21H17FN4O2S/c22-15-6-4-5-14(9-15)13-29-21-23-19-18(10-25(24-19)17-11-28-12-17)20(27)26(21)16-7-2-1-3-8-16/h1-10,17H,11-13H2 | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| PC cid PC sid PDB UniChem
| Article PubMed
| n/a | n/a | 1.00E+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 ALDH1A3 in human PEO1 cells assessed as reduction in aldefluor positive cells incubated for 30 mins by aldefluor assay |
J Med Chem 61: 8754-8773 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6 |
More data for this Ligand-Target Pair | |
Aldehyde dehydrogenase family 1 member A3
(Homo sapiens (Human)) | BDBM50459588
(CHEMBL4210115)Show SMILES Fc1cccc(CSc2nc3nn(cc3c(=O)n2-c2ccccc2)C2COC2)c1 Show InChI InChI=1S/C21H17FN4O2S/c22-15-6-4-5-14(9-15)13-29-21-23-19-18(10-25(24-19)17-11-28-12-17)20(27)26(21)16-7-2-1-3-8-16/h1-10,17H,11-13H2 | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| PC cid PC sid PDB UniChem
| Article PubMed
| n/a | n/a | 1.00E+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 ALDH1A3 in human OVCAR5 cells assessed as reduction in aldefluor positive cells incubated for 30 mins by aldefluor assay |
J Med Chem 61: 8754-8773 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6 |
More data for this Ligand-Target Pair | |
Aldehyde dehydrogenase family 1 member A3
(Homo sapiens (Human)) | BDBM50459588
(CHEMBL4210115)Show SMILES Fc1cccc(CSc2nc3nn(cc3c(=O)n2-c2ccccc2)C2COC2)c1 Show InChI InChI=1S/C21H17FN4O2S/c22-15-6-4-5-14(9-15)13-29-21-23-19-18(10-25(24-19)17-11-28-12-17)20(27)26(21)16-7-2-1-3-8-16/h1-10,17H,11-13H2 | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| PC cid PC sid PDB UniChem
| | n/a | n/a | 120 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this Ligand-Target Pair | |
Retinal dehydrogenase 2
(Homo sapiens (Human)) | BDBM50459588
(CHEMBL4210115)Show SMILES Fc1cccc(CSc2nc3nn(cc3c(=O)n2-c2ccccc2)C2COC2)c1 Show InChI InChI=1S/C21H17FN4O2S/c22-15-6-4-5-14(9-15)13-29-21-23-19-18(10-25(24-19)17-11-28-12-17)20(27)26(21)16-7-2-1-3-8-16/h1-10,17H,11-13H2 | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| PC cid PC sid PDB UniChem
| Article PubMed
| n/a | n/a | 250 | 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 recombinant ALDH1A2 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry |
J Med Chem 61: 8754-8773 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6 |
More data for this Ligand-Target Pair | |
Aldehyde dehydrogenase 1A1
(Homo sapiens (Human)) | BDBM50459588
(CHEMBL4210115)Show SMILES Fc1cccc(CSc2nc3nn(cc3c(=O)n2-c2ccccc2)C2COC2)c1 Show InChI InChI=1S/C21H17FN4O2S/c22-15-6-4-5-14(9-15)13-29-21-23-19-18(10-25(24-19)17-11-28-12-17)20(27)26(21)16-7-2-1-3-8-16/h1-10,17H,11-13H2 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid PDB UniChem
| PDB
| n/a | n/a | 80 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Retinal dehydrogenase 2
(Homo sapiens (Human)) | BDBM50459588
(CHEMBL4210115)Show SMILES Fc1cccc(CSc2nc3nn(cc3c(=O)n2-c2ccccc2)C2COC2)c1 Show InChI InChI=1S/C21H17FN4O2S/c22-15-6-4-5-14(9-15)13-29-21-23-19-18(10-25(24-19)17-11-28-12-17)20(27)26(21)16-7-2-1-3-8-16/h1-10,17H,11-13H2 | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| PC cid PC sid PDB UniChem
| | n/a | n/a | 250 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this Ligand-Target Pair | |
Aldehyde dehydrogenase family 1 member A3
(Homo sapiens (Human)) | BDBM50459588
(CHEMBL4210115)Show SMILES Fc1cccc(CSc2nc3nn(cc3c(=O)n2-c2ccccc2)C2COC2)c1 Show InChI InChI=1S/C21H17FN4O2S/c22-15-6-4-5-14(9-15)13-29-21-23-19-18(10-25(24-19)17-11-28-12-17)20(27)26(21)16-7-2-1-3-8-16/h1-10,17H,11-13H2 | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| PC cid PC sid PDB UniChem
| Article PubMed
| n/a | n/a | 120 | 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 recombinant ALDH1A3 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry |
J Med Chem 61: 8754-8773 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00930 BindingDB Entry DOI: 10.7270/Q2V127F6 |
More data for this Ligand-Target Pair | |