Found 575 hits for monomerid = 55151,96613,50005711,103537,50003616,50015112,50015142,50015152,50015094,50015184,50061625,50207561,50220259,50229193,50238632 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 |
Histone deacetylase 1
(Homo sapiens (Human)) | BDBM50005711
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r| Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
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| Article PubMed
| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
St Jude Children's Research Hospital
Curated by ChEMBL
| Assay Description Inhibition of human HDAC1 |
Bioorg Med Chem 23: 5151-5 (2015)
Article DOI: 10.1016/j.bmc.2014.12.066 BindingDB Entry DOI: 10.7270/Q2B859V9 |
More data for this Ligand-Target Pair | |
Histone deacetylase 1
(Homo sapiens (Human)) | BDBM50005711
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r| Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
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| Article PubMed
| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Indian CSIR-Central Drug Research Institute
Curated by ChEMBL
| Assay Description Inhibition of HDAC1 (unknown origin) |
Eur J Med Chem 158: 620-706 (2018)
Article DOI: 10.1016/j.ejmech.2018.08.073 BindingDB Entry DOI: 10.7270/Q2HT2STK |
More data for this Ligand-Target Pair | |
Histone deacetylase 3
(Homo sapiens (Human)) | BDBM50005711
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r| Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1 | PDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
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| Article PubMed
| 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
St Jude Children's Research Hospital
Curated by ChEMBL
| Assay Description Inhibition of human HDAC3 |
Bioorg Med Chem 23: 5151-5 (2015)
Article DOI: 10.1016/j.bmc.2014.12.066 BindingDB Entry DOI: 10.7270/Q2B859V9 |
More data for this Ligand-Target Pair | |
Histone deacetylase 6
(Homo sapiens (Human)) | BDBM50005711
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r| Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
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| PDB Article PubMed
| 0.580 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institute of Pharmacy, Faculty of Chemistry and Pharmacy , University of Regensburg , 93040 Regensburg , Germany.
Curated by ChEMBL
| Assay Description Inhibition of full length recombinant human N-terminal GST-tagged HDAC6 expressed in baculovirus-infected Sf9 insect cells using RHKK(Ac)AMC as subst... |
J Med Chem 61: 3454-3477 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01593 BindingDB Entry DOI: 10.7270/Q24B33S0 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Histone deacetylase 1
(Homo sapiens (Human)) | BDBM50005711
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r| Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
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| Article PubMed
| 0.640 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institute of Pharmacy, Faculty of Chemistry and Pharmacy , University of Regensburg , 93040 Regensburg , Germany.
Curated by ChEMBL
| Assay Description Inhibition of recombinant human C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus-infected Sf21 insect cells using RHKK(Ac)AMC as substrate a... |
J Med Chem 61: 3454-3477 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01593 BindingDB Entry DOI: 10.7270/Q24B33S0 |
More data for this Ligand-Target Pair | |
Histone deacetylase 2
(Homo sapiens (Human)) | BDBM50005711
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r| Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
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| Article PubMed
| 0.700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
St Jude Children's Research Hospital
Curated by ChEMBL
| Assay Description Inhibition of human HDAC2 |
Bioorg Med Chem 23: 5151-5 (2015)
Article DOI: 10.1016/j.bmc.2014.12.066 BindingDB Entry DOI: 10.7270/Q2B859V9 |
More data for this Ligand-Target Pair | |
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
(Homo sapiens (Human)) | BDBM50005711
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r| Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia antibodypedia GoogleScholar AffyNet
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| Article PubMed
| 0.840 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institute of Pharmacy, Faculty of Chemistry and Pharmacy , University of Regensburg , 93040 Regensburg , Germany.
Curated by ChEMBL
| Assay Description Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged recombinant human NCOR2 (395 to 489 residues) expressed... |
J Med Chem 61: 3454-3477 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01593 BindingDB Entry DOI: 10.7270/Q24B33S0 |
More data for this Ligand-Target Pair | |
Histone deacetylase 1
(Homo sapiens (Human)) | BDBM50005711
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r| Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
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| Article PubMed
| 0.870 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Connecticut
Curated by ChEMBL
| Assay Description Inhibition of human recombinant HDAC1 by Michaelis-Menten equation analysis |
ACS Med Chem Lett 4: 757-61 (2013)
Article DOI: 10.1021/ml400158k BindingDB Entry DOI: 10.7270/Q28055HS |
More data for this Ligand-Target Pair | |
Histone deacetylase 6
(Homo sapiens (Human)) | BDBM50005711
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r| Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
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| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
St Jude Children's Research Hospital
Curated by ChEMBL
| Assay Description Inhibition of human HDAC6 |
Bioorg Med Chem 23: 5151-5 (2015)
Article DOI: 10.1016/j.bmc.2014.12.066 BindingDB Entry DOI: 10.7270/Q2B859V9 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Histone deacetylase 2
(Homo sapiens (Human)) | BDBM50005711
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r| Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
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| Article PubMed
| 1.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Connecticut
Curated by ChEMBL
| Assay Description Inhibition of human recombinant HDAC2 by Michaelis-Menten equation analysis |
ACS Med Chem Lett 4: 757-61 (2013)
Article DOI: 10.1021/ml400158k BindingDB Entry DOI: 10.7270/Q28055HS |
More data for this Ligand-Target Pair | |
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
(Homo sapiens (Human)) | BDBM50238632
((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]2CCCCN2C1=O |r| Show InChI InChI=1S/C34H49N5O6/c1-5-22(3)30-34(44)38-19-13-12-18-29(38)33(43)35-26(16-9-7-8-14-24(40)6-2)31(41)36-27(32(42)37-30)20-23-21-39(45-4)28-17-11-10-15-25(23)28/h10-11,15,17,21-22,26-27,29-30H,5-9,12-14,16,18-20H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/t22-,26-,27-,29+,30-/m0/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
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| Article PubMed
| 1.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Broad Institute of Harvard and MIT
Curated by ChEMBL
| Assay Description Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3... |
Bioorg Med Chem Lett 18: 2809-12 (2008)
Article DOI: 10.1016/j.bmcl.2008.04.007 BindingDB Entry DOI: 10.7270/Q2ST7QR7 |
More data for this Ligand-Target Pair | |
Histone deacetylase 6
(Homo sapiens (Human)) | BDBM50005711
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r| Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
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| PDB Article PubMed
| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Connecticut
Curated by ChEMBL
| Assay Description Inhibition of human recombinant HDAC6 by Michaelis-Menten equation analysis |
ACS Med Chem Lett 4: 757-61 (2013)
Article DOI: 10.1021/ml400158k BindingDB Entry DOI: 10.7270/Q28055HS |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Histone deacetylase 2
(Homo sapiens (Human)) | BDBM50005711
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r| Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
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| Article PubMed
| 3.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institute of Pharmacy, Faculty of Chemistry and Pharmacy , University of Regensburg , 93040 Regensburg , Germany.
Curated by ChEMBL
| Assay Description Inhibition of full length recombinant human C-terminal GST-tagged HDAC2 expressed in baculovirus-infected insect cells using RHKK(Ac)AMC as substrate... |
J Med Chem 61: 3454-3477 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01593 BindingDB Entry DOI: 10.7270/Q24B33S0 |
More data for this Ligand-Target Pair | |
Polyamine deacetylase HDAC10
(Homo sapiens (Human)) | BDBM50005711
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r| Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1 | NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
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| Article PubMed
| 4.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institute of Pharmacy, Faculty of Chemistry and Pharmacy , University of Regensburg , 93040 Regensburg , Germany.
Curated by ChEMBL
| Assay Description Inhibition of recombinant human HDAC10 expressed in baculovirus-infected insect cells using fluorogenic peptide RHKKAc as substrate by fluorimeter |
J Med Chem 61: 3454-3477 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01593 BindingDB Entry DOI: 10.7270/Q24B33S0 |
More data for this Ligand-Target Pair | |
Retinoic acid receptor alpha
(Homo sapiens (Human)) | BDBM50061625
(4-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthal...)Show SMILES CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(cc3)C(O)=O)ccc12 Show InChI InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
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Similars
| DrugBank Article PubMed
| 6.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Tokyo
Curated by ChEMBL
| Assay Description Agonistic activity of the compound towards retinoic acid receptor-alpha |
J Med Chem 40: 4222-34 (1998)
Article DOI: 10.1021/jm9704309 BindingDB Entry DOI: 10.7270/Q21J98VC |
More data for this Ligand-Target Pair | |
Histone deacetylase
(Cryptosporidium parvum) | BDBM50238632
((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]2CCCCN2C1=O |r| Show InChI InChI=1S/C34H49N5O6/c1-5-22(3)30-34(44)38-19-13-12-18-29(38)33(43)35-26(16-9-7-8-14-24(40)6-2)31(41)36-27(32(42)37-30)20-23-21-39(45-4)28-17-11-10-15-25(23)28/h10-11,15,17,21-22,26-27,29-30H,5-9,12-14,16,18-20H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/t22-,26-,27-,29+,30-/m0/s1 | KEGG
UniProtKB/TrEMBL
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| 8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Binding affinity towards HDAC enzyme derived from Eimeria tenella protozoa |
Bioorg Med Chem Lett 11: 113-7 (2001)
BindingDB Entry DOI: 10.7270/Q2M045ZB |
More data for this Ligand-Target Pair | |
Retinoic acid receptor beta
(Homo sapiens (Human)) | BDBM50061625
(4-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthal...)Show SMILES CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(cc3)C(O)=O)ccc12 Show InChI InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
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| DrugBank Article PubMed
| 30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Tokyo
Curated by ChEMBL
| Assay Description Agonistic activity of the compound towards retinoic acid receptor-beta |
J Med Chem 40: 4222-34 (1998)
Article DOI: 10.1021/jm9704309 BindingDB Entry DOI: 10.7270/Q21J98VC |
More data for this Ligand-Target Pair | |
Histone deacetylase 8
(Homo sapiens (Human)) | BDBM50005711
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r| Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
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| PDB Article PubMed
| 45 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Catania
Curated by ChEMBL
| Assay Description Inhibition of C-terminal His-tagged human recombinant full-length HDAC8 expressed in baculovirus expression system assessed as reduction in 7-amino-4... |
Eur J Med Chem 141: 188-196 (2017)
Article DOI: 10.1016/j.ejmech.2017.09.075 BindingDB Entry DOI: 10.7270/Q2QZ2DGS |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Histone deacetylase 8
(Homo sapiens (Human)) | BDBM50005711
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r| Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
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| 45 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
St Jude Children's Research Hospital
Curated by ChEMBL
| Assay Description Inhibition of human HDAC8 |
Bioorg Med Chem 23: 5151-5 (2015)
Article DOI: 10.1016/j.bmc.2014.12.066 BindingDB Entry DOI: 10.7270/Q2B859V9 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Histone deacetylase 8
(Homo sapiens (Human)) | BDBM50005711
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r| Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
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| 70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Connecticut
Curated by ChEMBL
| Assay Description Inhibition of human recombinant HDAC8 by Michaelis-Menten equation analysis |
ACS Med Chem Lett 4: 757-61 (2013)
Article DOI: 10.1021/ml400158k BindingDB Entry DOI: 10.7270/Q28055HS |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Histone deacetylase 6
(Homo sapiens (Human)) | BDBM50238632
((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]2CCCCN2C1=O |r| Show InChI InChI=1S/C34H49N5O6/c1-5-22(3)30-34(44)38-19-13-12-18-29(38)33(43)35-26(16-9-7-8-14-24(40)6-2)31(41)36-27(32(42)37-30)20-23-21-39(45-4)28-17-11-10-15-25(23)28/h10-11,15,17,21-22,26-27,29-30H,5-9,12-14,16,18-20H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/t22-,26-,27-,29+,30-/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
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| 123 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The Broad Institute of Harvard and MIT
Curated by ChEMBL
| Assay Description Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3... |
Bioorg Med Chem Lett 18: 2809-12 (2008)
Article DOI: 10.1016/j.bmcl.2008.04.007 BindingDB Entry DOI: 10.7270/Q2ST7QR7 |
More data for this Ligand-Target Pair | |
Histone deacetylase 8
(Homo sapiens (Human)) | BDBM50005711
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r| Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
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| 145 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institute of Pharmacy, Faculty of Chemistry and Pharmacy , University of Regensburg , 93040 Regensburg , Germany.
Curated by ChEMBL
| Assay Description Inhibition of recombinant human C-terminal His-tagged HDAC8 (1 to 377 residues) expressed in baculovirus-infected insect cells using RHK(Ac)K(Ac)AMC ... |
J Med Chem 61: 3454-3477 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01593 BindingDB Entry DOI: 10.7270/Q24B33S0 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Histone deacetylase 7
(Homo sapiens (Human)) | BDBM50005711
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r| Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
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| 195 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
St Jude Children's Research Hospital
Curated by ChEMBL
| Assay Description Inhibition of human HDAC7 |
Bioorg Med Chem 23: 5151-5 (2015)
Article DOI: 10.1016/j.bmc.2014.12.066 BindingDB Entry DOI: 10.7270/Q2B859V9 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Histone deacetylase 5
(Homo sapiens (Human)) | BDBM50005711
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r| Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1 | KEGG
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| 260 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
St Jude Children's Research Hospital
Curated by ChEMBL
| Assay Description Inhibition of human HDAC5 |
Bioorg Med Chem 23: 5151-5 (2015)
Article DOI: 10.1016/j.bmc.2014.12.066 BindingDB Entry DOI: 10.7270/Q2B859V9 |
More data for this Ligand-Target Pair | |
Histone deacetylase 11
(Homo sapiens (Human)) | BDBM50005711
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r| Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1 | NCI pathway Reactome pathway KEGG
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| 401 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institute of Pharmacy, Faculty of Chemistry and Pharmacy , University of Regensburg , 93040 Regensburg , Germany.
Curated by ChEMBL
| Assay Description Inhibition of recombinant human N-terminal His-tagged HDAC11 (1 to 347 residues) expressed in baculovirus-infected insect cells using RHKK(Ac)AMC as ... |
J Med Chem 61: 3454-3477 (2018)
Article DOI: 10.1021/acs.jmedchem.7b01593 BindingDB Entry DOI: 10.7270/Q24B33S0 |
More data for this Ligand-Target Pair | |
Histone deacetylase
(Homo sapiens (Human)) | BDBM50005711
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r| Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
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| 504 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hacettepe University
Curated by ChEMBL
| Assay Description Inhibition of HDAC in human Hela cells nuclear extracts by fluorimetric assay |
Bioorg Med Chem 17: 5219-28 (2009)
Article DOI: 10.1016/j.bmc.2009.05.042 BindingDB Entry DOI: 10.7270/Q22F7R82 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Histone deacetylase 9
(Homo sapiens (Human)) | BDBM50005711
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r| Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1 | Reactome pathway KEGG
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| 800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
St Jude Children's Research Hospital
Curated by ChEMBL
| Assay Description Inhibition of human HDAC9 |
Bioorg Med Chem 23: 5151-5 (2015)
Article DOI: 10.1016/j.bmc.2014.12.066 BindingDB Entry DOI: 10.7270/Q2B859V9 |
More data for this Ligand-Target Pair | |
Histone deacetylase 4
(Homo sapiens (Human)) | BDBM50005711
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r| Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1 | PDB MMDB
KEGG
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| 1.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Indian CSIR-Central Drug Research Institute
Curated by ChEMBL
| Assay Description Inhibition of HDAC4 (unknown origin) |
Eur J Med Chem 158: 620-706 (2018)
Article DOI: 10.1016/j.ejmech.2018.08.073 BindingDB Entry DOI: 10.7270/Q2HT2STK |
More data for this Ligand-Target Pair | |
Histone deacetylase 4
(Homo sapiens (Human)) | BDBM50005711
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r| Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1 | PDB MMDB
KEGG
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| 1.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
St Jude Children's Research Hospital
Curated by ChEMBL
| Assay Description Inhibition of human HDAC4 |
Bioorg Med Chem 23: 5151-5 (2015)
Article DOI: 10.1016/j.bmc.2014.12.066 BindingDB Entry DOI: 10.7270/Q2B859V9 |
More data for this Ligand-Target Pair | |
NAD-dependent protein deacylase sirtuin-6
(Homo sapiens (Human)) | BDBM50005711
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r| Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1 | PDB
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| 2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bayreuth
Curated by ChEMBL
| Assay Description Inhibition of full length SIRT6 (unknown origin) using acetylated H3K9 peptide as substrate after 2 hrs in presence of NAD |
J Med Chem 61: 10922-10928 (2018)
Article DOI: 10.1021/acs.jmedchem.8b01455 BindingDB Entry DOI: 10.7270/Q2GQ71GJ |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
NAD-dependent protein deacylase sirtuin-6
(Homo sapiens (Human)) | BDBM50005711
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r| Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1 | PDB
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| 2.02E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Antagonist activity at adrenergic Alpha-1D receptor in rat aorta |
Citation and Details
|
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Histone deacetylase 5
(Homo sapiens (Human)) | BDBM50005711
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r| Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1 | KEGG
UniProtKB/SwissProt
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| 4.12E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Connecticut
Curated by ChEMBL
| Assay Description Inhibition of human recombinant HDAC5 by Michaelis-Menten equation analysis |
ACS Med Chem Lett 4: 757-61 (2013)
Article DOI: 10.1021/ml400158k BindingDB Entry DOI: 10.7270/Q28055HS |
More data for this Ligand-Target Pair | |
NAD-dependent protein deacylase sirtuin-6
(Homo sapiens (Human)) | BDBM50005711
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r| Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1 | PDB
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| 4.62E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Antagonist activity at adrenergic Alpha-1D receptor in rat aorta |
Citation and Details
|
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Histone deacetylase-like amidohydrolase
(Alcaligenes sp. (strain DSM 11172) (Bordetella sp....) | BDBM50238632
((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]2CCCCN2C1=O |r| Show InChI InChI=1S/C34H49N5O6/c1-5-22(3)30-34(44)38-19-13-12-18-29(38)33(43)35-26(16-9-7-8-14-24(40)6-2)31(41)36-27(32(42)37-30)20-23-21-39(45-4)28-17-11-10-15-25(23)28/h10-11,15,17,21-22,26-27,29-30H,5-9,12-14,16,18-20H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/t22-,26-,27-,29+,30-/m0/s1 | PDB MMDB
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| 9.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of G£ttingen
Curated by ChEMBL
| Assay Description Displacement of Atto700-HA from Bordetella/Alcaligenes strain FB188 HDAH by fluorescence anisotropy |
Bioorg Med Chem Lett 19: 3651-6 (2009)
Article DOI: 10.1016/j.bmcl.2009.04.102 BindingDB Entry DOI: 10.7270/Q24T6JFV |
More data for this Ligand-Target Pair | |
Carbonic anhydrase 12
(Homo sapiens (Human)) | BDBM50015184
(BENZHYDROXAMIC ACID | BENZOHYDROXAMATE | CHEMBL163...)Show InChI InChI=1S/C7H7NO2/c9-7(8-10)6-4-2-1-3-5-6/h1-5,10H,(H,8,9) | PDB MMDB
Reactome pathway KEGG
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| 9.51E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Firenze
Curated by ChEMBL
| Assay Description Inhibition of recombinant human carbonic anhydrase 12 catalytic domain preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2... |
J Med Chem 60: 6428-6439 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00766 BindingDB Entry DOI: 10.7270/Q2GT5QG3 |
More data for this Ligand-Target Pair | |
Sigma non-opioid intracellular receptor 1
(Cavia porcellus (Guinea pig)) | BDBM50003616
(2-n-propyl-n-valeric acid | CHEMBL109 | DPA | Di-n...)Show InChI InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10) | PDB
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| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membranes by scintillation counting |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2RR22W8 |
More data for this Ligand-Target Pair | |
Mandelate racemase
(Pseudomonas putida (g-Proteobacteria)) | BDBM50015184
(BENZHYDROXAMIC ACID | BENZOHYDROXAMATE | CHEMBL163...)Show InChI InChI=1S/C7H7NO2/c9-7(8-10)6-4-2-1-3-5-6/h1-5,10H,(H,8,9) | PDB
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| 1.20E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dalhousie University
Curated by ChEMBL
| Assay Description Inhibition of mandelate racemase in Pseudomonas putida |
Bioorg Med Chem Lett 17: 105-8 (2006)
Article DOI: 10.1016/j.bmcl.2006.09.079 BindingDB Entry DOI: 10.7270/Q29W0G96 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Histone deacetylase 4
(Homo sapiens (Human)) | BDBM50005711
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r| Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1 | PDB MMDB
KEGG
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| 1.45E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Connecticut
Curated by ChEMBL
| Assay Description Inhibition of human recombinant HDAC4 by Michaelis-Menten equation analysis |
ACS Med Chem Lett 4: 757-61 (2013)
Article DOI: 10.1021/ml400158k BindingDB Entry DOI: 10.7270/Q28055HS |
More data for this Ligand-Target Pair | |
Carbonic anhydrase 9
(Homo sapiens (Human)) | BDBM50015184
(BENZHYDROXAMIC ACID | BENZOHYDROXAMATE | CHEMBL163...)Show InChI InChI=1S/C7H7NO2/c9-7(8-10)6-4-2-1-3-5-6/h1-5,10H,(H,8,9) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
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| Article PubMed
| 4.59E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Firenze
Curated by ChEMBL
| Assay Description Compound was tested for inhibitory constant of Gamma-amino-N-butyrate transaminase in pig brain at pH of 8.5 and 25 degree C |
J Med Chem 60: 6428-6439 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00766 BindingDB Entry DOI: 10.7270/Q2GT5QG3 |
More data for this Ligand-Target Pair | |
Carbonic anhydrase 1
(Homo sapiens (Human)) | BDBM50015184
(BENZHYDROXAMIC ACID | BENZOHYDROXAMATE | CHEMBL163...)Show InChI InChI=1S/C7H7NO2/c9-7(8-10)6-4-2-1-3-5-6/h1-5,10H,(H,8,9) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
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| Article PubMed
| 8.31E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Firenze
Curated by ChEMBL
| Assay Description Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay |
J Med Chem 60: 6428-6439 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00766 BindingDB Entry DOI: 10.7270/Q2GT5QG3 |
More data for this Ligand-Target Pair | |
Carbonic anhydrase 2
(Homo sapiens (Human)) | BDBM50015184
(BENZHYDROXAMIC ACID | BENZOHYDROXAMATE | CHEMBL163...)Show InChI InChI=1S/C7H7NO2/c9-7(8-10)6-4-2-1-3-5-6/h1-5,10H,(H,8,9) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
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| Article PubMed
| 1.79E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Firenze
Curated by ChEMBL
| Assay Description Compound was tested for inhibition of purine nucleoside phosphorylase using human erythro lysate |
J Med Chem 60: 6428-6439 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00766 BindingDB Entry DOI: 10.7270/Q2GT5QG3 |
More data for this Ligand-Target Pair | |
Liver carboxylesterase 1
(Homo sapiens (Human)) | BDBM50003616
(2-n-propyl-n-valeric acid | CHEMBL109 | DPA | Di-n...)Show InChI InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10) | PDB
KEGG
UniProtKB/SwissProt
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| Article PubMed
| 3.63E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Eisai Inc.
Curated by ChEMBL
| Assay Description Inhibition of human CES1 |
Drug Metab Dispos 41: 698-703 (2013)
Article DOI: 10.1124/dmd.112.050252 BindingDB Entry DOI: 10.7270/Q25D8TKW |
More data for this Ligand-Target Pair | |
NAD-dependent protein deacylase sirtuin-6
(Homo sapiens (Human)) | BDBM50005711
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r| Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1 | PDB
UniProtKB/SwissProt
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| PDB Article PubMed
| 4.50E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bayreuth
Curated by ChEMBL
| Assay Description Inhibition of human SIRT6 preincubated for 5 mins in presence of substrate followed enzyme addition measured after 5 to 10 mins in presence of NAD by... |
J Med Chem 61: 10922-10928 (2018)
Article DOI: 10.1021/acs.jmedchem.8b01455 BindingDB Entry DOI: 10.7270/Q2GQ71GJ |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Histone deacetylase
(Homo sapiens (Human)) | BDBM50003616
(2-n-propyl-n-valeric acid | CHEMBL109 | DPA | Di-n...)Show InChI InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10) | PDB
KEGG
UniProtKB/SwissProt
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| Article PubMed
| 5.64E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Hacettepe University
Curated by ChEMBL
| Assay Description Inhibition of HDAC in human Hela cells nuclear extracts by fluorimetric assay |
Bioorg Med Chem 17: 5219-28 (2009)
Article DOI: 10.1016/j.bmc.2009.05.042 BindingDB Entry DOI: 10.7270/Q22F7R82 |
More data for this Ligand-Target Pair | |
UDP-glucuronosyltransferase 2B7
(Homo sapiens (Human)) | BDBM50003616
(2-n-propyl-n-valeric acid | CHEMBL109 | DPA | Di-n...)Show InChI InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10) | PDB
UniProtKB/SwissProt
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| Article PubMed
| 1.60E+6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of British Columbia
Curated by ChEMBL
| Assay Description Inhibition of AZT glucuronidation by human recombinant UGT2B7 |
Pharmacol Ther 106: 97-132 (2005)
Article DOI: 10.1016/j.pharmthera.2004.10.013 BindingDB Entry DOI: 10.7270/Q2959HZ9 |
More data for this Ligand-Target Pair | |
Cocaine esterase
(Homo sapiens (Human)) | BDBM50003616
(2-n-propyl-n-valeric acid | CHEMBL109 | DPA | Di-n...)Show InChI InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10) | NCI pathway KEGG
UniProtKB/SwissProt
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| 7.90E+6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Eisai Inc.
Curated by ChEMBL
| Assay Description Inhibition of human CES2 |
Drug Metab Dispos 41: 698-703 (2013)
Article DOI: 10.1124/dmd.112.050252 BindingDB Entry DOI: 10.7270/Q25D8TKW |
More data for this Ligand-Target Pair | |
Cytochrome P450 2A6
(Homo sapiens (Human)) | BDBM50003616
(2-n-propyl-n-valeric acid | CHEMBL109 | DPA | Di-n...)Show InChI InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10) | PDB MMDB
Reactome pathway KEGG
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| DrugBank PubMed
| 9.15E+6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd.
Curated by ChEMBL
| Assay Description Mechanism based inhibition of human cytochrome P450 2A6 measured by coumarin 7-hydroxylation |
Curr Drug Metab 6: 413-54 (2005)
BindingDB Entry DOI: 10.7270/Q2VQ33X3 |
More data for this Ligand-Target Pair | |
M18 aspartyl aminopeptidase
(Plasmodium falciparum 3D7) | BDBM55151
(1-(3,4-Dihydroxy-phenyl)-2-(4-hydroxy-6-methyl-pyr...)Show InChI InChI=1S/C13H12N2O4S/c1-7-4-12(19)15-13(14-7)20-6-11(18)8-2-3-9(16)10(17)5-8/h2-5,16-17H,6H2,1H3,(H,14,15,19) | PDB
KEGG
UniProtKB/TrEMBL
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| n/a | n/a | 1.49E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute Molecular Screening Center
Curated by PubChem BioAssay
| Assay Description Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide... |
PubChem Bioassay (2009)
BindingDB Entry DOI: 10.7270/Q24B2ZQ2 |
More data for this Ligand-Target Pair | |
Procathepsin L
(Homo sapiens (Human)) | BDBM55151
(1-(3,4-Dihydroxy-phenyl)-2-(4-hydroxy-6-methyl-pyr...)Show InChI InChI=1S/C13H12N2O4S/c1-7-4-12(19)15-13(14-7)20-6-11(18)8-2-3-9(16)10(17)5-8/h2-5,16-17H,6H2,1H3,(H,14,15,19) | PDB MMDB
Reactome pathway KEGG
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| n/a | n/a | >5.96E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
The Scripps Research Institute Molecular Screening Center
Curated by PubChem BioAssay
| Assay Description Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide... |
PubChem Bioassay (2009)
BindingDB Entry DOI: 10.7270/Q20K2704 |
More data for this Ligand-Target Pair | |
Guanine nucleotide-binding protein subunit alpha-15
(Homo sapiens (Human)) | BDBM96613
(2-[(4-keto-6-methyl-1H-pyrimidin-2-yl)thio]-N-phen...)Show InChI InChI=1S/C15H17N3O2S/c1-11-9-13(19)18-15(17-11)21-10-14(20)16-8-7-12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3,(H,16,20)(H,17,18,19) | UniProtKB/SwissProt
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| n/a | n/a | n/a | n/a | >2.99E+4 | n/a | n/a | n/a | n/a |
The Scripps Research Institute Molecular Screening Center
Curated by PubChem BioAssay
| |
PubChem Bioassay (2013)
BindingDB Entry DOI: 10.7270/Q2CN72J7 |
More data for this Ligand-Target Pair | |