Found 508 hits with Last Name = 'hurley' and Initial = 'td' 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, mitochondrial
(Homo sapiens (Human)) | BDBM50236899
(CHEMBL4099822)Show InChI InChI=1S/C17H18O3/c1-5-6-12-10(3)14-7-13-9(2)11(4)19-15(13)8-16(14)20-17(12)18/h7-8H,5-6H2,1-4H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
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| 19 | 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 full length recombinant human ALDH2 expressed in Escherichia coli assessed as reduction in dehydrogenase activity using pro... |
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, mitochondrial
(Homo sapiens (Human)) | BDBM50236900
(CHEMBL4072941)Show InChI InChI=1S/C15H14O3/c1-7-8(2)15(16)18-14-6-13-12(5-11(7)14)9(3)10(4)17-13/h5-6H,1-4H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
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| Article PubMed
| 35 | 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 In vitro for its ability to displace [3H]- spiperone from cloned human dopamine D2 short 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 | |
Retinal dehydrogenase 2
(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
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| 56 | 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 ALDH1A2 |
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, dimeric NADP-preferring
(Homo sapiens (Human)) | BDBM50447056
(CHEMBL1378094 | US9320722, CB7 | US9328112, CB7)Show InChI InChI=1S/C14H11FN2O2S/c1-10-16-13-4-2-3-5-14(13)17(10)20(18,19)12-8-6-11(15)7-9-12/h2-9H,1H3 | PDB
KEGG
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| 82 | 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 ALDH3A1 using benzaldehyde as substrate by Lineweaver-Burk plot analysis in presence of 1.5 mM NADP+ |
J Med Chem 57: 449-61 (2014)
Article DOI: 10.1021/jm401508p BindingDB Entry DOI: 10.7270/Q2VT1TKK |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Aldehyde dehydrogenase, mitochondrial
(Homo sapiens (Human)) | BDBM50236900
(CHEMBL4072941)Show InChI InChI=1S/C15H14O3/c1-7-8(2)15(16)18-14-6-13-12(5-11(7)14)9(3)10(4)17-13/h5-6H,1-4H3 | PDB MMDB
Reactome pathway KEGG
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| Article PubMed
| 87 | 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 full length recombinant human ALDH2 expressed in Escherichia coli assessed as reduction in dehydrogenase activity using pro... |
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)) | 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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| 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, dimeric NADP-preferring
(Homo sapiens (Human)) | BDBM50447056
(CHEMBL1378094 | US9320722, CB7 | US9328112, CB7)Show InChI InChI=1S/C14H11FN2O2S/c1-10-16-13-4-2-3-5-14(13)17(10)20(18,19)12-8-6-11(15)7-9-12/h2-9H,1H3 | PDB
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| 110 | 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 ALDH3A1 using benzaldehyde as substrate by Lineweaver-Burk plot analysis in presence of 100 to 500 uM NADP+ |
J Med Chem 57: 449-61 (2014)
Article DOI: 10.1021/jm401508p BindingDB Entry DOI: 10.7270/Q2VT1TKK |
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, dimeric NADP-preferring
(Homo sapiens (Human)) | BDBM50447056
(CHEMBL1378094 | US9320722, CB7 | US9328112, CB7)Show InChI InChI=1S/C14H11FN2O2S/c1-10-16-13-4-2-3-5-14(13)17(10)20(18,19)12-8-6-11(15)7-9-12/h2-9H,1H3 | PDB
KEGG
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| 200 | 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 wild-type ALDH3A1-mediated benzaldehyde oxidation |
J Med Chem 57: 449-61 (2014)
Article DOI: 10.1021/jm401508p BindingDB Entry DOI: 10.7270/Q2VT1TKK |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Aldehyde dehydrogenase, dimeric NADP-preferring
(Homo sapiens (Human)) | BDBM50447056
(CHEMBL1378094 | US9320722, CB7 | US9328112, CB7)Show InChI InChI=1S/C14H11FN2O2S/c1-10-16-13-4-2-3-5-14(13)17(10)20(18,19)12-8-6-11(15)7-9-12/h2-9H,1H3 | PDB
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| 200 | n/a | n/a | n/a | n/a | n/a | n/a | 7.5 | n/a |
Indiana University Research and Technology Corporation
US Patent
| Assay Description IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo... |
US Patent US9320722 (2016)
BindingDB Entry DOI: 10.7270/Q2V69HGB |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Aldehyde dehydrogenase, dimeric NADP-preferring
(Homo sapiens (Human)) | BDBM50447056
(CHEMBL1378094 | US9320722, CB7 | US9328112, CB7)Show InChI InChI=1S/C14H11FN2O2S/c1-10-16-13-4-2-3-5-14(13)17(10)20(18,19)12-8-6-11(15)7-9-12/h2-9H,1H3 | PDB
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| 200 | n/a | n/a | n/a | n/a | n/a | n/a | 7.5 | n/a |
Indiana University Research and Technology Corporation
US Patent
| Assay Description IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate fo... |
US Patent US9320722 (2016)
BindingDB Entry DOI: 10.7270/Q2V69HGB |
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
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| 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
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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 family 1 member A3
(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
UniProtKB/SwissProt
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| 261 | 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 ALDH1A3 |
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)) | 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
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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
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| 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, mitochondrial
(Homo sapiens (Human)) | BDBM50236901
(CHEMBL4061563)Show InChI InChI=1S/C14H14O5/c1-8-6-13(15)19-12-7-10(4-5-11(8)12)18-9(2)14(16)17-3/h4-7,9H,1-3H3 | PDB MMDB
Reactome pathway KEGG
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| Article PubMed
| 310 | 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 Displacement of [3H]spiperone from human Dopamine receptor D3 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 | |
Aldehyde dehydrogenase, dimeric NADP-preferring
(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
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| 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 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 |
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
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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, dimeric NADP-preferring
(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
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| Article PubMed
| 500 | 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 |
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
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| 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
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| 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
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| 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
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| 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, mitochondrial
(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
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| 1.00E+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 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 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Aldehyde dehydrogenase, mitochondrial
(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
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| 1.10E+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 Competitive inhibition of full length recombinant human ALDH2 expressed in Escherichia coli assessed as reduction in dehydrogenase activity using pro... |
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, dimeric NADP-preferring
(Homo sapiens (Human)) | BDBM22794
(1-benzyl-2,3-dihydro-1H-indole-2,3-dione | Isatin-...)Show InChI InChI=1S/C15H11NO2/c17-14-12-8-4-5-9-13(12)16(15(14)18)10-11-6-2-1-3-7-11/h1-9H,10H2 | PDB
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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 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 |
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
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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) |
Glycogen [starch] synthase, muscle
(Homo sapiens (Human)) | BDBM50527393
(CHEMBL4446895)Show SMILES Oc1ccc(cc1)-c1c(n[nH]c1C(F)(F)F)-c1ccc(O)c(O)c1O Show InChI InChI=1S/C16H11F3N2O4/c17-16(18,19)15-11(7-1-3-8(22)4-2-7)12(20-21-15)9-5-6-10(23)14(25)13(9)24/h1-6,22-25H,(H,20,21) | PDB
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| 1.31E+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 Competitive inhibition of C-terminal 6His-tagged human GYS1 using UDPG as substrate in presence of G-6-P by 14C-glucose incorporation based Michaelis... |
J Med Chem 63: 3538-3551 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01851 BindingDB Entry DOI: 10.7270/Q2MS3X64 |
More data for this Ligand-Target Pair | |
Aldehyde dehydrogenase, mitochondrial
(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
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| 2.20E+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 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 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Aldehyde dehydrogenase, mitochondrial
(Homo sapiens (Human)) | BDBM50236910
(CHEMBL4083412)Show InChI InChI=1S/C11H8BrNO3/c1-6(13-15)9-5-7-4-8(12)2-3-10(7)16-11(9)14/h2-5,15H,1H3/b13-6+ | PDB MMDB
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| 2.40E+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 Competitive inhibition of full length recombinant human ALDH2 expressed in Escherichia coli assessed as reduction in dehydrogenase activity using pro... |
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, dimeric NADP-preferring
(Homo sapiens (Human)) | BDBM22794
(1-benzyl-2,3-dihydro-1H-indole-2,3-dione | Isatin-...)Show InChI InChI=1S/C15H11NO2/c17-14-12-8-4-5-9-13(12)16(15(14)18)10-11-6-2-1-3-7-11/h1-9H,10H2 | PDB
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| 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 |
More data for this Ligand-Target Pair | |
Aldehyde dehydrogenase, dimeric NADP-preferring
(Homo sapiens (Human)) | BDBM109210
(CB29)Show SMILES CC(=O)Nc1ccc(Nc2ccc(cc2[N+]([O-])=O)S(C)(=O)=O)cc1 Show InChI InChI=1S/C15H15N3O5S/c1-10(19)16-11-3-5-12(6-4-11)17-14-8-7-13(24(2,22)23)9-15(14)18(20)21/h3-9,17H,1-2H3,(H,16,19) | PDB
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| 4.70E+3 | n/a | 1.60E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Indiana University School of Medicine, 635 Barnhill Drive, Indianapolis, IN, 46202 (USA)
| Assay Description To determine the IC50 values for CB29 and its analogues, propionaldehyde was used as the substrate for ALDH1A1 and ALDH2 and benzaldehyde was used as... |
Chembiochem 15: 701-712 (2014)
Article DOI: 10.1002/cbic.201300625 BindingDB Entry DOI: 10.7270/Q2V986PZ |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Aldehyde dehydrogenase, mitochondrial
(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
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| 5.60E+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 Mixed-type non-competitive inhibition of full length recombinant human ALDH2 expressed in Escherichia coli assessed as reduction in dehydrogenase act... |
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)) | 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
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| 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, mitochondrial
(Homo sapiens (Human)) | BDBM22794
(1-benzyl-2,3-dihydro-1H-indole-2,3-dione | Isatin-...)Show InChI InChI=1S/C15H11NO2/c17-14-12-8-4-5-9-13(12)16(15(14)18)10-11-6-2-1-3-7-11/h1-9H,10H2 | PDB MMDB
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| 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 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Aldehyde dehydrogenase, mitochondrial
(Homo sapiens (Human)) | BDBM22794
(1-benzyl-2,3-dihydro-1H-indole-2,3-dione | Isatin-...)Show InChI InChI=1S/C15H11NO2/c17-14-12-8-4-5-9-13(12)16(15(14)18)10-11-6-2-1-3-7-11/h1-9H,10H2 | PDB MMDB
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| 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 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Aldehyde dehydrogenase 1A1
(Homo sapiens (Human)) | BDBM22794
(1-benzyl-2,3-dihydro-1H-indole-2,3-dione | Isatin-...)Show InChI InChI=1S/C15H11NO2/c17-14-12-8-4-5-9-13(12)16(15(14)18)10-11-6-2-1-3-7-11/h1-9H,10H2 | PDB MMDB
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| 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 |
More data for this Ligand-Target Pair | |
Retinal dehydrogenase 2
(Homo sapiens (Human)) | BDBM50567384
(CHEMBL4849586)Show SMILES CC(Sc1nc2nn(cc2c(=O)n1-c1ccccc1)C1COC1)c1ccccn1 | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 21 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of human ALDH1A2 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery |
Citation and Details
Article DOI: 10.1016/j.ejmech.2020.113060 BindingDB Entry DOI: 10.7270/Q2N58R5M |
More data for this Ligand-Target Pair | |
Aldehyde dehydrogenase family 1 member A3
(Homo sapiens (Human)) | BDBM50567363
(CHEMBL4876602)Show SMILES C[C@@H](Sc1nc2n(C)ncc2c(=O)n1-c1ccccc1)c1ccccc1 |r| | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| PC cid PC sid PDB UniChem
| Article PubMed
| n/a | n/a | 34 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of human ALDH1A3 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery |
Citation and Details
Article DOI: 10.1016/j.ejmech.2020.113060 BindingDB Entry DOI: 10.7270/Q2N58R5M |
More data for this Ligand-Target Pair | |
Aldehyde dehydrogenase 1A1
(Homo sapiens (Human)) | BDBM50448806
(CHEMBL3128209)Show InChI InChI=1S/C13H15NO2/c1-2-3-6-9-14-11-8-5-4-7-10(11)12(15)13(14)16/h4-5,7-8H,2-3,6,9H2,1H3 | PDB MMDB
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| n/a | n/a | 40 | 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 |
More data for this Ligand-Target Pair | |
Retinal dehydrogenase 2
(Homo sapiens (Human)) | BDBM50567363
(CHEMBL4876602)Show SMILES C[C@@H](Sc1nc2n(C)ncc2c(=O)n1-c1ccccc1)c1ccccc1 |r| | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| PC cid PC sid PDB UniChem
| Article PubMed
| n/a | n/a | 40 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of human ALDH1A2 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery |
Citation and Details
Article DOI: 10.1016/j.ejmech.2020.113060 BindingDB Entry DOI: 10.7270/Q2N58R5M |
More data for this Ligand-Target Pair | |
Aldehyde dehydrogenase family 1 member A3
(Homo sapiens (Human)) | BDBM50567386
(CHEMBL4861872)Show SMILES CC(Sc1nc2nn(cc2c(=O)n1-c1ccccc1)C1(C)COC1)c1ccccc1 | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 50 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of human ALDH1A3 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery |
Citation and Details
Article DOI: 10.1016/j.ejmech.2020.113060 BindingDB Entry DOI: 10.7270/Q2N58R5M |
More data for this Ligand-Target Pair | |
Aldehyde dehydrogenase 1A1
(Homo sapiens (Human)) | BDBM47880
(1-(3-phenylpropyl)indole-2,3-dione | 1-(3-phenylpr...)Show InChI InChI=1S/C17H15NO2/c19-16-14-10-4-5-11-15(14)18(17(16)20)12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11H,6,9,12H2 | PDB MMDB
Reactome pathway KEGG
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Similars
| Article PubMed
| n/a | n/a | 50 | 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 |
More data for this Ligand-Target Pair | |
Aldehyde dehydrogenase, mitochondrial
(Homo sapiens (Human)) | BDBM50448802
(CHEMBL3128207)Show InChI InChI=1S/C16H12BrNO2/c17-12-6-7-14-13(10-12)15(19)16(20)18(14)9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2 | PDB MMDB
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| Article PubMed
| n/a | n/a | 50 | 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 |
More data for this Ligand-Target Pair | |
Aldehyde dehydrogenase 1A1
(Homo sapiens (Human)) | BDBM50076742
(CHEBI:86194 | CHEMBL3416563)Show InChI InChI=1S/C11H15NO/c1-3-12(4-2)11-7-5-10(9-13)6-8-11/h5-9H,3-4H2,1-2H3 | PDB MMDB
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| Article PubMed
| n/a | n/a | 57 | 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 | |
Aldehyde dehydrogenase 1A1
(Homo sapiens (Human)) | BDBM50076742
(CHEBI:86194 | CHEMBL3416563)Show InChI InChI=1S/C11H15NO/c1-3-12(4-2)11-7-5-10(9-13)6-8-11/h5-9H,3-4H2,1-2H3 | 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
| Article PubMed
| n/a | n/a | 57 | 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 | |
Retinal dehydrogenase 2
(Homo sapiens (Human)) | BDBM50567385
(CHEMBL4846203)Show SMILES CC(Sc1nc2nn(cc2c(=O)n1-c1ccccc1)C1COC1)c1cccnc1 | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 58 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of human ALDH1A2 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery |
Citation and Details
Article DOI: 10.1016/j.ejmech.2020.113060 BindingDB Entry DOI: 10.7270/Q2N58R5M |
More data for this Ligand-Target Pair | |
Aldehyde dehydrogenase 1A1
(Homo sapiens (Human)) | BDBM50133625
(1-Benzyl-5-chloro-1H-indole-2,3-dione | CHEMBL3366...)Show InChI InChI=1S/C15H10ClNO2/c16-11-6-7-13-12(8-11)14(18)15(19)17(13)9-10-4-2-1-3-5-10/h1-8H,9H2 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 60 | 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 |
More data for this Ligand-Target Pair | |
Aldehyde dehydrogenase family 1 member A3
(Homo sapiens (Human)) | BDBM50567382
(CHEMBL4859904)Show SMILES CC(Sc1nc2nn(CC3COC3)cc2c(=O)n1-c1ccccc1)c1ccccc1 | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 60 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of human ALDH1A3 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery |
Citation and Details
Article DOI: 10.1016/j.ejmech.2020.113060 BindingDB Entry DOI: 10.7270/Q2N58R5M |
More data for this Ligand-Target Pair | |