Found 20 hits of ki data for polymerid = 5884 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)) | BDBM50456223
(CHEMBL4206892)Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1N1CCC(CC1)(C#N)c1ccccc1 Show InChI InChI=1S/C27H28FN5O3S/c1-37(35,36)33-15-13-32(14-16-33)26(34)23-18-30-24-8-7-21(28)17-22(24)25(23)31-11-9-27(19-29,10-12-31)20-5-3-2-4-6-20/h2-8,17-18H,9-16H2,1H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
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| 5.5 | n/a | n/a | 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 propionaldehyde as substrate and varied concentration of NAD+ as cofactor preincubated for 15 mins followed by subs... |
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 1A1
(Homo sapiens (Human)) | BDBM50456222
(CHEMBL4206272)Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1-c1ccc(cc1)C1(CC1)C#N Show InChI InChI=1S/C25H23FN4O3S/c1-34(32,33)30-12-10-29(11-13-30)24(31)21-15-28-22-7-6-19(26)14-20(22)23(21)17-2-4-18(5-3-17)25(16-27)8-9-25/h2-7,14-15H,8-13H2,1H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
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| Article PubMed
| 7.20 | n/a | n/a | 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 propionaldehyde as substrate and varied concentration of NAD+ as cofactor preincubated for 15 mins followed by subs... |
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 1A1
(Homo sapiens (Human)) | BDBM50456222
(CHEMBL4206272)Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1-c1ccc(cc1)C1(CC1)C#N Show InChI InChI=1S/C25H23FN4O3S/c1-34(32,33)30-12-10-29(11-13-30)24(31)21-15-28-22-7-6-19(26)14-20(22)23(21)17-2-4-18(5-3-17)25(16-27)8-9-25/h2-7,14-15H,8-13H2,1H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
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| Article PubMed
| 23 | n/a | n/a | 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+ as cofactor and varied concentration of propionaldehyde as substrate preincubated for 15 mins followed by subs... |
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 1A1
(Homo sapiens (Human)) | BDBM50456223
(CHEMBL4206892)Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1N1CCC(CC1)(C#N)c1ccccc1 Show InChI InChI=1S/C27H28FN5O3S/c1-37(35,36)33-15-13-32(14-16-33)26(34)23-18-30-24-8-7-21(28)17-22(24)25(23)31-11-9-27(19-29,10-12-31)20-5-3-2-4-6-20/h2-8,17-18H,9-16H2,1H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
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| 26 | n/a | n/a | 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+ as cofactor and varied concentration of propionaldehyde as substrate preincubated for 15 mins followed by subs... |
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 1A1
(Homo sapiens (Human)) | BDBM50076550
(CHEMBL3416554)Show SMILES CC(C)CCn1c(CN2CCC(CC2)C(N)=O)nc2n(C)c(=O)n(C)c(=O)c12 Show InChI InChI=1S/C19H30N6O3/c1-12(2)5-10-25-14(11-24-8-6-13(7-9-24)16(20)26)21-17-15(25)18(27)23(4)19(28)22(17)3/h12-13H,5-11H2,1-4H3,(H2,20,26) | PDB MMDB
Reactome pathway KEGG
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| PDB Article PubMed
| 96 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Indiana University
Curated by ChEMBL
| Assay Description Non-competitive tight inhibition of recombinant human ALDH1A1 using 1000 uM NAD+ as cofactor by Lineweaver-Burk plot analysis in presence of 100 to 8... |
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)) | BDBM50236904
(CHEMBL1335126)Show SMILES Cc1oc2cc3oc(=O)c(CCC(=O)N4CCCCC4)c(C)c3cc2c1C Show InChI InChI=1S/C22H25NO4/c1-13-15(3)26-19-12-20-18(11-17(13)19)14(2)16(22(25)27-20)7-8-21(24)23-9-5-4-6-10-23/h11-12H,4-10H2,1-3H3 | PDB MMDB
Reactome pathway KEGG
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| 170 | 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 Uncompetitive inhibition of full length recombinant human ALDH1A1 expressed in Escherichia coli BL21(DE3) using propionaldehyde as substrate in prese... |
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 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
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Similars
| PDB Article PubMed
| 230 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Indiana University
Curated by ChEMBL
| Assay Description Competitive inhibition of recombinant human ALDH1A1 using 800 uM NAD+ as cofactor by Lineweaver-Burk plot analysis in presence of 100 to 800 uM aceta... |
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)) | BDBM50076740
(CHEMBL1382328)Show SMILES Cn1c2nc(CN3CCC(CC3)C(N)=O)n(CCCc3ccccc3)c2c(=O)n(C)c1=O Show InChI InChI=1S/C23H30N6O3/c1-26-21-19(22(31)27(2)23(26)32)29(12-6-9-16-7-4-3-5-8-16)18(25-21)15-28-13-10-17(11-14-28)20(24)30/h3-5,7-8,17H,6,9-15H2,1-2H3,(H2,24,30) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
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| Article PubMed
| 240 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Indiana University
Curated by ChEMBL
| Assay Description Competitive tight inhibition of recombinant human ALDH1A1 using 1000 uM NAD+ as cofactor by Lineweaver-Burk plot analysis in presence of 100 to 800 u... |
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 | |
Aldehyde dehydrogenase 1A1
(Homo sapiens (Human)) | BDBM50459608
(CHEBI:90441 | CHEMBL3276621)Show InChI InChI=1S/C12H20Cl4N2O2/c13-9(14)11(19)17-7-5-3-1-2-4-6-8-18-12(20)10(15)16/h9-10H,1-8H2,(H,17,19)(H,18,20) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
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| Article PubMed
| 285 | 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 ALDH1A1 |
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)) | BDBM50448790
(CHEMBL3128208)Show InChI InChI=1S/C9H6BrNO2/c1-4-2-5-7(6(10)3-4)11-9(13)8(5)12/h2-3H,1H3,(H,11,12,13) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
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Similars
| Article PubMed
| 290 | 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 ALDH1A1 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 |
More data for this Ligand-Target Pair | |
Aldehyde dehydrogenase 1A1
(Homo sapiens (Human)) | BDBM50459601
(CHEMBL4217738)Show SMILES Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2[nH]ncc2c1=O |(15.24,-30.22,;16.57,-30.99,;17.9,-30.22,;19.24,-30.99,;19.24,-32.53,;17.9,-33.3,;16.57,-32.52,;15.24,-33.28,;15.24,-34.82,;16.58,-35.59,;16.57,-37.13,;17.91,-37.91,;17.9,-39.45,;19.23,-40.22,;20.57,-39.45,;20.56,-37.9,;21.9,-37.13,;19.23,-37.14,;13.91,-35.59,;12.59,-34.82,;11.12,-35.31,;10.21,-34.07,;11.11,-32.82,;12.58,-33.28,;13.91,-32.51,;13.92,-30.96,)| Show InChI InChI=1S/C19H15FN4OS/c1-12-5-2-3-8-16(12)24-18(25)15-10-21-23-17(15)22-19(24)26-11-13-6-4-7-14(20)9-13/h2-10H,11H2,1H3,(H,21,23) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
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PC cid PC sid UniChem
| Article PubMed
| 380 | 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 Non-competitive inhibition of human recombinant ALDH1A1 assessed as reduction of NAD(P)H formation using varying levels of NAD+ |
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)) | BDBM30972
(8-[[4-(2-furoyl)piperazino]methyl]-7-isoamyl-1,3-d...)Show SMILES CC(C)CCn1c(CN2CCN(CC2)C(=O)c2ccco2)nc2n(C)c(=O)n(C)c(=O)c12 Show InChI InChI=1S/C22H30N6O4/c1-15(2)7-8-28-17(23-19-18(28)21(30)25(4)22(31)24(19)3)14-26-9-11-27(12-10-26)20(29)16-6-5-13-32-16/h5-6,13,15H,7-12,14H2,1-4H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
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PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| 720 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Indiana University
Curated by ChEMBL
| Assay Description Uncompetitive partial inhibition of recombinant human ALDH1A1 using 200 uM propionaldehyde as substrate by Lineweaver-Burk plot analysis in presence ... |
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)) | BDBM30972
(8-[[4-(2-furoyl)piperazino]methyl]-7-isoamyl-1,3-d...)Show SMILES CC(C)CCn1c(CN2CCN(CC2)C(=O)c2ccco2)nc2n(C)c(=O)n(C)c(=O)c12 Show InChI InChI=1S/C22H30N6O4/c1-15(2)7-8-28-17(23-19-18(28)21(30)25(4)22(31)24(19)3)14-26-9-11-27(12-10-26)20(29)16-6-5-13-32-16/h5-6,13,15H,7-12,14H2,1-4H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
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PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| 800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Indiana University
Curated by ChEMBL
| Assay Description Non-competitive partial inhibition of recombinant human ALDH1A1 using 800 uM NAD+ as cofactor by Lineweaver-Burk plot analysis in presence of 100 to ... |
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)) | BDBM50078833
(4-Methyl-7-(diethylamino)coumarin | 7-(diethylamin...)Show InChI InChI=1S/C14H17NO2/c1-4-15(5-2)11-6-7-12-10(3)8-14(16)17-13(12)9-11/h6-9H,4-5H2,1-3H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
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Patents
Similars
| PDB Article PubMed
| 870 | 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 Non-competitive inhibition of full length recombinant human ALDH1A1 expressed in Escherichia coli BL21(DE3) assessed as reduction in dehydrogenase ac... |
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 1A1
(Homo sapiens (Human)) | BDBM50448790
(CHEMBL3128208)Show InChI InChI=1S/C9H6BrNO2/c1-4-2-5-7(6(10)3-4)11-9(13)8(5)12/h2-3H,1H3,(H,11,12,13) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
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CHEMBL MCE PC cid PC sid PDB UniChem
Similars
| Article PubMed
| 900 | 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 ALDH1A1 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 |
More data for this Ligand-Target Pair | |
Aldehyde dehydrogenase 1A1
(Homo sapiens (Human)) | BDBM50078833
(4-Methyl-7-(diethylamino)coumarin | 7-(diethylamin...)Show InChI InChI=1S/C14H17NO2/c1-4-15(5-2)11-6-7-12-10(3)8-14(16)17-13(12)9-11/h6-9H,4-5H2,1-3H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
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| 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 Non-competitive inhibition of full length recombinant human ALDH1A1 expressed in Escherichia coli BL21(DE3) assessed as reduction in dehydrogenase ac... |
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 1A1
(Homo sapiens (Human)) | BDBM50303403
(2-(4-methyl-2-oxo-2H-chromen-7-yloxy)acetonitrile ...)Show InChI InChI=1S/C12H9NO3/c1-8-6-12(14)16-11-7-9(15-5-4-13)2-3-10(8)11/h2-3,6-7H,5H2,1H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
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Similars
| Article PubMed
| 6.90E+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 Non-competitive inhibition of full length recombinant human ALDH1A1 expressed in Escherichia coli BL21(DE3) assessed as reduction in dehydrogenase ac... |
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 1A1
(Homo sapiens (Human)) | BDBM50538688
(CHEMBL4642789)Show InChI InChI=1S/C21H16N2O2/c1-25-21(24)17-11-9-15(10-12-17)18-8-5-13-23-14-19(22-20(18)23)16-6-3-2-4-7-16/h2-14H,1H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 7.95E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Pisa
Curated by ChEMBL
| Assay Description Competitive inhibition of human recombinant ALDH1A1 pre-incubated for 5 mins before acetaldehyde addition by continuous spectrometric assay relative ... |
ACS Med Chem Lett 11: 963-970 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00686 BindingDB Entry DOI: 10.7270/Q2N301G7 |
More data for this Ligand-Target Pair | |
Aldehyde dehydrogenase 1A1
(Homo sapiens (Human)) | BDBM50538685
(CHEMBL4644541)Show InChI InChI=1S/C19H13ClN2/c20-16-10-8-14(9-11-16)17-7-4-12-22-13-18(21-19(17)22)15-5-2-1-3-6-15/h1-13H | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid PDB UniChem
| Article PubMed
| 1.68E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Pisa
Curated by ChEMBL
| Assay Description Competitive inhibition of human recombinant ALDH1A1 pre-incubated for 5 mins before acetaldehyde addition by continuous spectrometric assay relative ... |
ACS Med Chem Lett 11: 963-970 (2020)
Article DOI: 10.1021/acsmedchemlett.9b00686 BindingDB Entry DOI: 10.7270/Q2N301G7 |
More data for this Ligand-Target Pair | |
Aldehyde dehydrogenase 1A1
(Homo sapiens (Human)) | BDBM50272239
(4-amino-4-methyl-pent-2-ynthioic acid S-methyl est...)Show InChI InChI=1S/C7H11NOS/c1-7(2,8)5-4-6(9)10-3/h8H2,1-3H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
| Article PubMed
| 2.80E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
INSERM
Curated by ChEMBL
| Assay Description Inhibition of ALDH1 (unknown origin) |
Eur J Med Chem 43: 906-16 (2008)
Article DOI: 10.1016/j.ejmech.2007.06.004 BindingDB Entry DOI: 10.7270/Q2D79B60 |
More data for this Ligand-Target Pair | |