Compile Data Set for Download or QSAR

Found 79 hits with Last Name = 'fishel' and Initial = 'ml'   

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, dimeric NADP-preferring (Homo sapiens (Human))	BDBM50447056 (CHEMBL1378094 | US9320722, CB7 | US9328112, CB7) Show SMILES Cc1nc2ccccc2n1S(=O)(=O)c1ccc(F)cc1 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 UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	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, dimeric NADP-preferring (Homo sapiens (Human))	BDBM50447056 (CHEMBL1378094 | US9320722, CB7 | US9328112, CB7) Show SMILES Cc1nc2ccccc2n1S(=O)(=O)c1ccc(F)cc1 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 UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	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, dimeric NADP-preferring (Homo sapiens (Human))	BDBM50447056 (CHEMBL1378094 | US9320722, CB7 | US9328112, CB7) Show SMILES Cc1nc2ccccc2n1S(=O)(=O)c1ccc(F)cc1 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 UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	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))	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 KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Similars	PDB Article PubMed	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)
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50526254 (CHEMBL4563091) Show SMILES ONC(=O)c1ccc(cc1)N(Cc1ccc(cc1)C(F)(F)F)C(=O)CN(Cc1c(F)c(F)c(F)c(F)c1F)S(=O)(=O)c1ccc(F)cc1 Show InChI InChI=1S/C30H20F9N3O5S/c31-19-7-11-21(12-8-19)48(46,47)41(14-22-24(32)26(34)28(36)27(35)25(22)33)15-23(43)42(20-9-3-17(4-10-20)29(44)40-45)13-16-1-5-18(6-2-16)30(37,38)39/h1-12,45H,13-15H2,(H,40,44)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	86	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Mississauga Curated by ChEMBL					Assay Description Inhibition of recombinant human HDAC6 expressed in SF9 baculoviral system using FAM-labeled acetylated peptide as substrate by EMSA				J Med Chem 62: 2651-2665 (2019) Article DOI: 10.1021/acs.jmedchem.8b01957 BindingDB Entry DOI: 10.7270/Q2SQ93VV
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50526249 (CHEMBL4561439) Show SMILES ONC(=O)c1ccc(cc1)N(Cc1ccc(cc1)C(F)(F)F)C(=O)CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 Show InChI InChI=1S/C31H24F7N3O5S/c32-24-11-15-26(16-12-24)47(45,46)40(18-22-3-1-2-4-27(22)31(36,37)38)19-28(42)41(25-13-7-21(8-14-25)29(43)39-44)17-20-5-9-23(10-6-20)30(33,34)35/h1-16,44H,17-19H2,(H,39,43)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	93	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Mississauga Curated by ChEMBL					Assay Description Inhibition of recombinant human HDAC6 expressed in SF9 baculoviral system using FAM-labeled acetylated peptide as substrate by EMSA				J Med Chem 62: 2651-2665 (2019) Article DOI: 10.1021/acs.jmedchem.8b01957 BindingDB Entry DOI: 10.7270/Q2SQ93VV
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50526255 (CHEMBL4447317) Show SMILES ONC(=O)c1ccc(cc1)N(Cc1ccc(cc1)C(F)(F)F)C(=O)CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(F)cc1F Show InChI InChI=1S/C31H23F8N3O5S/c32-23-11-14-27(26(33)15-23)48(46,47)41(17-21-3-1-2-4-25(21)31(37,38)39)18-28(43)42(24-12-7-20(8-13-24)29(44)40-45)16-19-5-9-22(10-6-19)30(34,35)36/h1-15,45H,16-18H2,(H,40,44)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	151	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Mississauga Curated by ChEMBL					Assay Description Inhibition of recombinant human HDAC6 expressed in SF9 baculoviral system using FAM-labeled acetylated peptide as substrate by EMSA				J Med Chem 62: 2651-2665 (2019) Article DOI: 10.1021/acs.jmedchem.8b01957 BindingDB Entry DOI: 10.7270/Q2SQ93VV
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50526250 (CHEMBL4578694) Show SMILES ONC(=O)c1ccc(cc1)N(Cc1ccc(cc1)C(F)(F)F)C(=O)CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(F)c(F)c1 Show InChI InChI=1S/C31H23F8N3O5S/c32-26-14-13-24(15-27(26)33)48(46,47)41(17-21-3-1-2-4-25(21)31(37,38)39)18-28(43)42(23-11-7-20(8-12-23)29(44)40-45)16-19-5-9-22(10-6-19)30(34,35)36/h1-15,45H,16-18H2,(H,40,44)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	188	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Mississauga Curated by ChEMBL					Assay Description Inhibition of recombinant human HDAC6 expressed in SF9 baculoviral system using FAM-labeled acetylated peptide as substrate by EMSA				J Med Chem 62: 2651-2665 (2019) Article DOI: 10.1021/acs.jmedchem.8b01957 BindingDB Entry DOI: 10.7270/Q2SQ93VV
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50519452 (CHEMBL4520400) Show SMILES CC(C)(C)c1ccc(CN(C(=O)CN(Cc2c(F)c(F)c(F)c(F)c2F)S(=O)(=O)c2ccc(F)cc2)c2ccc(cc2)C(=O)NO)cc1 Show InChI InChI=1S/C33H29F6N3O5S/c1-33(2,3)21-8-4-19(5-9-21)16-42(23-12-6-20(7-13-23)32(44)40-45)26(43)18-41(48(46,47)24-14-10-22(34)11-15-24)17-25-27(35)29(37)31(39)30(38)28(25)36/h4-15,45H,16-18H2,1-3H3,(H,40,44)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	190	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Mississauga Curated by ChEMBL					Assay Description Inhibition of recombinant human HDAC6 expressed in SF9 baculoviral system using FAM-labeled acetylated peptide as substrate by EMSA				J Med Chem 62: 2651-2665 (2019) Article DOI: 10.1021/acs.jmedchem.8b01957 BindingDB Entry DOI: 10.7270/Q2SQ93VV
					More data for this Ligand-Target Pair
Histone deacetylase 11 (Homo sapiens (Human))	BDBM50526254 (CHEMBL4563091) Show SMILES ONC(=O)c1ccc(cc1)N(Cc1ccc(cc1)C(F)(F)F)C(=O)CN(Cc1c(F)c(F)c(F)c(F)c1F)S(=O)(=O)c1ccc(F)cc1 Show InChI InChI=1S/C30H20F9N3O5S/c31-19-7-11-21(12-8-19)48(46,47)41(14-22-24(32)26(34)28(36)27(35)25(22)33)15-23(43)42(20-9-3-17(4-10-20)29(44)40-45)13-16-1-5-18(6-2-16)30(37,38)39/h1-12,45H,13-15H2,(H,40,44)	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	191	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Mississauga Curated by ChEMBL					Assay Description Inhibition of recombinant human HDAC11 expressed in SF9 baculoviral system using FAM-labeled acetylated peptide as substrate by EMSA				J Med Chem 62: 2651-2665 (2019) Article DOI: 10.1021/acs.jmedchem.8b01957 BindingDB Entry DOI: 10.7270/Q2SQ93VV
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, dimeric NADP-preferring (Homo sapiens (Human))	BDBM50447056 (CHEMBL1378094 | US9320722, CB7 | US9328112, CB7) Show SMILES Cc1nc2ccccc2n1S(=O)(=O)c1ccc(F)cc1 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 UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	200	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-mediated benzaldehyde oxidation preincubated for 1 min followed by substrate addition by spectrophotometric analysis				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)
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50526251 (CHEMBL4546897) Show SMILES CC(C)(C)c1ccc(CN(C(=O)CN(Cc2ccccc2C(F)(F)F)S(=O)(=O)c2ccc(F)cc2)c2ccc(cc2)C(=O)NO)cc1 Show InChI InChI=1S/C34H33F4N3O5S/c1-33(2,3)26-12-8-23(9-13-26)20-41(28-16-10-24(11-17-28)32(43)39-44)31(42)22-40(47(45,46)29-18-14-27(35)15-19-29)21-25-6-4-5-7-30(25)34(36,37)38/h4-19,44H,20-22H2,1-3H3,(H,39,43)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	230	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Mississauga Curated by ChEMBL					Assay Description Inhibition of recombinant human HDAC6 expressed in SF9 baculoviral system using FAM-labeled acetylated peptide as substrate by EMSA				J Med Chem 62: 2651-2665 (2019) Article DOI: 10.1021/acs.jmedchem.8b01957 BindingDB Entry DOI: 10.7270/Q2SQ93VV
					More data for this Ligand-Target Pair
Histone deacetylase 11 (Homo sapiens (Human))	BDBM50526251 (CHEMBL4546897) Show SMILES CC(C)(C)c1ccc(CN(C(=O)CN(Cc2ccccc2C(F)(F)F)S(=O)(=O)c2ccc(F)cc2)c2ccc(cc2)C(=O)NO)cc1 Show InChI InChI=1S/C34H33F4N3O5S/c1-33(2,3)26-12-8-23(9-13-26)20-41(28-16-10-24(11-17-28)32(43)39-44)31(42)22-40(47(45,46)29-18-14-27(35)15-19-29)21-25-6-4-5-7-30(25)34(36,37)38/h4-19,44H,20-22H2,1-3H3,(H,39,43)	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	253	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Mississauga Curated by ChEMBL					Assay Description Inhibition of recombinant human HDAC11 expressed in SF9 baculoviral system using FAM-labeled acetylated peptide as substrate by EMSA				J Med Chem 62: 2651-2665 (2019) Article DOI: 10.1021/acs.jmedchem.8b01957 BindingDB Entry DOI: 10.7270/Q2SQ93VV
					More data for this Ligand-Target Pair
Histone deacetylase 11 (Homo sapiens (Human))	BDBM50526252 (CHEMBL4534860) Show SMILES CC(C)(C)c1ccc(CN(C(=O)CN(Cc2ccccc2C(F)(F)F)S(=O)(=O)c2ccc(F)c(F)c2)c2ccc(cc2)C(=O)NO)cc1 Show InChI InChI=1S/C34H32F5N3O5S/c1-33(2,3)25-12-8-22(9-13-25)19-42(26-14-10-23(11-15-26)32(44)40-45)31(43)21-41(20-24-6-4-5-7-28(24)34(37,38)39)48(46,47)27-16-17-29(35)30(36)18-27/h4-18,45H,19-21H2,1-3H3,(H,40,44)	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	254	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Mississauga Curated by ChEMBL					Assay Description Inhibition of recombinant human HDAC11 expressed in SF9 baculoviral system using FAM-labeled acetylated peptide as substrate by EMSA				J Med Chem 62: 2651-2665 (2019) Article DOI: 10.1021/acs.jmedchem.8b01957 BindingDB Entry DOI: 10.7270/Q2SQ93VV
					More data for this Ligand-Target Pair
Histone deacetylase 11 (Homo sapiens (Human))	BDBM50526253 (CHEMBL4580317) Show SMILES CC(C)(C)c1ccc(CN(C(=O)CN(Cc2ccccc2C(F)(F)F)S(=O)(=O)c2ccc(F)cc2F)c2ccc(cc2)C(=O)NO)cc1 Show InChI InChI=1S/C34H32F5N3O5S/c1-33(2,3)25-12-8-22(9-13-25)19-42(27-15-10-23(11-16-27)32(44)40-45)31(43)21-41(20-24-6-4-5-7-28(24)34(37,38)39)48(46,47)30-17-14-26(35)18-29(30)36/h4-18,45H,19-21H2,1-3H3,(H,40,44)	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	288	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Mississauga Curated by ChEMBL					Assay Description Inhibition of recombinant human HDAC11 expressed in SF9 baculoviral system using FAM-labeled acetylated peptide as substrate by EMSA				J Med Chem 62: 2651-2665 (2019) Article DOI: 10.1021/acs.jmedchem.8b01957 BindingDB Entry DOI: 10.7270/Q2SQ93VV
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50526253 (CHEMBL4580317) Show SMILES CC(C)(C)c1ccc(CN(C(=O)CN(Cc2ccccc2C(F)(F)F)S(=O)(=O)c2ccc(F)cc2F)c2ccc(cc2)C(=O)NO)cc1 Show InChI InChI=1S/C34H32F5N3O5S/c1-33(2,3)25-12-8-22(9-13-25)19-42(27-15-10-23(11-16-27)32(44)40-45)31(43)21-41(20-24-6-4-5-7-28(24)34(37,38)39)48(46,47)30-17-14-26(35)18-29(30)36/h4-18,45H,19-21H2,1-3H3,(H,40,44)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	289	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Mississauga Curated by ChEMBL					Assay Description Inhibition of recombinant human HDAC6 expressed in SF9 baculoviral system using FAM-labeled acetylated peptide as substrate by EMSA				J Med Chem 62: 2651-2665 (2019) Article DOI: 10.1021/acs.jmedchem.8b01957 BindingDB Entry DOI: 10.7270/Q2SQ93VV
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, dimeric NADP-preferring (Homo sapiens (Human))	BDBM50447071 (CHEMBL3112681 | US9328112, A20) Show SMILES Cc1nc2ccccc2n1S(=O)(=O)c1ccc(Cl)cc1 Show InChI InChI=1S/C14H11ClN2O2S/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 UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	300	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-mediated benzaldehyde oxidation preincubated for 1 min followed by substrate addition by spectrophotometric analysis				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
Histone deacetylase 11 (Homo sapiens (Human))	BDBM50526249 (CHEMBL4561439) Show SMILES ONC(=O)c1ccc(cc1)N(Cc1ccc(cc1)C(F)(F)F)C(=O)CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 Show InChI InChI=1S/C31H24F7N3O5S/c32-24-11-15-26(16-12-24)47(45,46)40(18-22-3-1-2-4-27(22)31(36,37)38)19-28(42)41(25-13-7-21(8-14-25)29(43)39-44)17-20-5-9-23(10-6-20)30(33,34)35/h1-16,44H,17-19H2,(H,39,43)	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	304	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Mississauga Curated by ChEMBL					Assay Description Inhibition of recombinant human HDAC11 expressed in SF9 baculoviral system using FAM-labeled acetylated peptide as substrate by EMSA				J Med Chem 62: 2651-2665 (2019) Article DOI: 10.1021/acs.jmedchem.8b01957 BindingDB Entry DOI: 10.7270/Q2SQ93VV
					More data for this Ligand-Target Pair
Histone deacetylase 11 (Homo sapiens (Human))	BDBM50526255 (CHEMBL4447317) Show SMILES ONC(=O)c1ccc(cc1)N(Cc1ccc(cc1)C(F)(F)F)C(=O)CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(F)cc1F Show InChI InChI=1S/C31H23F8N3O5S/c32-23-11-14-27(26(33)15-23)48(46,47)41(17-21-3-1-2-4-25(21)31(37,38)39)18-28(43)42(24-12-7-20(8-13-24)29(44)40-45)16-19-5-9-22(10-6-19)30(34,35)36/h1-15,45H,16-18H2,(H,40,44)	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	346	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Mississauga Curated by ChEMBL					Assay Description Inhibition of recombinant human HDAC11 expressed in SF9 baculoviral system using FAM-labeled acetylated peptide as substrate by EMSA				J Med Chem 62: 2651-2665 (2019) Article DOI: 10.1021/acs.jmedchem.8b01957 BindingDB Entry DOI: 10.7270/Q2SQ93VV
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50526252 (CHEMBL4534860) Show SMILES CC(C)(C)c1ccc(CN(C(=O)CN(Cc2ccccc2C(F)(F)F)S(=O)(=O)c2ccc(F)c(F)c2)c2ccc(cc2)C(=O)NO)cc1 Show InChI InChI=1S/C34H32F5N3O5S/c1-33(2,3)25-12-8-22(9-13-25)19-42(26-14-10-23(11-15-26)32(44)40-45)31(43)21-41(20-24-6-4-5-7-28(24)34(37,38)39)48(46,47)27-16-17-29(35)30(36)18-27/h4-18,45H,19-21H2,1-3H3,(H,40,44)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	362	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Mississauga Curated by ChEMBL					Assay Description Inhibition of recombinant human HDAC6 expressed in SF9 baculoviral system using FAM-labeled acetylated peptide as substrate by EMSA				J Med Chem 62: 2651-2665 (2019) Article DOI: 10.1021/acs.jmedchem.8b01957 BindingDB Entry DOI: 10.7270/Q2SQ93VV
					More data for this Ligand-Target Pair
Histone deacetylase 11 (Homo sapiens (Human))	BDBM50526250 (CHEMBL4578694) Show SMILES ONC(=O)c1ccc(cc1)N(Cc1ccc(cc1)C(F)(F)F)C(=O)CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(F)c(F)c1 Show InChI InChI=1S/C31H23F8N3O5S/c32-26-14-13-24(15-27(26)33)48(46,47)41(17-21-3-1-2-4-25(21)31(37,38)39)18-28(43)42(23-11-7-20(8-12-23)29(44)40-45)16-19-5-9-22(10-6-19)30(34,35)36/h1-15,45H,16-18H2,(H,40,44)	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	396	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Mississauga Curated by ChEMBL					Assay Description Inhibition of recombinant human HDAC11 expressed in SF9 baculoviral system using FAM-labeled acetylated peptide as substrate by EMSA				J Med Chem 62: 2651-2665 (2019) Article DOI: 10.1021/acs.jmedchem.8b01957 BindingDB Entry DOI: 10.7270/Q2SQ93VV
					More data for this Ligand-Target Pair
Histone deacetylase 11 (Homo sapiens (Human))	BDBM50519452 (CHEMBL4520400) Show SMILES CC(C)(C)c1ccc(CN(C(=O)CN(Cc2c(F)c(F)c(F)c(F)c2F)S(=O)(=O)c2ccc(F)cc2)c2ccc(cc2)C(=O)NO)cc1 Show InChI InChI=1S/C33H29F6N3O5S/c1-33(2,3)21-8-4-19(5-9-21)16-42(23-12-6-20(7-13-23)32(44)40-45)26(43)18-41(48(46,47)24-14-10-22(34)11-15-24)17-25-27(35)29(37)31(39)30(38)28(25)36/h4-15,45H,16-18H2,1-3H3,(H,40,44)	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	636	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Mississauga Curated by ChEMBL					Assay Description Inhibition of recombinant human HDAC11 expressed in SF9 baculoviral system using FAM-labeled acetylated peptide as substrate by EMSA				J Med Chem 62: 2651-2665 (2019) Article DOI: 10.1021/acs.jmedchem.8b01957 BindingDB Entry DOI: 10.7270/Q2SQ93VV
					More data for this Ligand-Target Pair
Histone deacetylase 3 (Homo sapiens (Human))	BDBM50519452 (CHEMBL4520400) Show SMILES CC(C)(C)c1ccc(CN(C(=O)CN(Cc2c(F)c(F)c(F)c(F)c2F)S(=O)(=O)c2ccc(F)cc2)c2ccc(cc2)C(=O)NO)cc1 Show InChI InChI=1S/C33H29F6N3O5S/c1-33(2,3)21-8-4-19(5-9-21)16-42(23-12-6-20(7-13-23)32(44)40-45)26(43)18-41(48(46,47)24-14-10-22(34)11-15-24)17-25-27(35)29(37)31(39)30(38)28(25)36/h4-15,45H,16-18H2,1-3H3,(H,40,44)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	654	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Mississauga Curated by ChEMBL					Assay Description Inhibition of recombinant human HDAC3 expressed in SF9 baculoviral system using FAM-labeled acetylated peptide as substrate by EMSA				J Med Chem 62: 2651-2665 (2019) Article DOI: 10.1021/acs.jmedchem.8b01957 BindingDB Entry DOI: 10.7270/Q2SQ93VV
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, dimeric NADP-preferring (Homo sapiens (Human))	BDBM50447061 (CHEMBL3112688 | US9328112, A53) Show SMILES Cc1nc2ccccc2n1S(=O)(=O)c1ccc(Cl)c(C)c1 Show InChI InChI=1S/C15H13ClN2O2S/c1-10-9-12(7-8-13(10)16)21(19,20)18-11(2)17-14-5-3-4-6-15(14)18/h3-9H,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	700	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-mediated benzaldehyde oxidation preincubated for 1 min followed by substrate addition by spectrophotometric analysis				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
Aldehyde dehydrogenase, dimeric NADP-preferring (Homo sapiens (Human))	BDBM62312 (2-methyl-1-(4-methylphenyl)sulfonyl-benzimidazole ...) Show SMILES Cc1nc2ccccc2n1S(=O)(=O)c1ccc(C)cc1 Show InChI InChI=1S/C15H14N2O2S/c1-11-7-9-13(10-8-11)20(18,19)17-12(2)16-14-5-3-4-6-15(14)17/h3-10H,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	700	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-mediated benzaldehyde oxidation preincubated for 1 min followed by substrate addition by spectrophotometric analysis				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
Aldehyde dehydrogenase, dimeric NADP-preferring (Homo sapiens (Human))	BDBM50447059 (CHEMBL3112689 | US9328112, A64) Show SMILES COc1cc(ccc1Cl)S(=O)(=O)n1c(C)nc2ccccc12 Show InChI InChI=1S/C15H13ClN2O3S/c1-10-17-13-5-3-4-6-14(13)18(10)22(19,20)11-7-8-12(16)15(9-11)21-2/h3-9H,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	900	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-mediated benzaldehyde oxidation preincubated for 1 min followed by substrate addition by spectrophotometric analysis				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
Aldehyde dehydrogenase, dimeric NADP-preferring (Homo sapiens (Human))	BDBM50447058 (CHEMBL1308268 | US9328112, A70) Show SMILES COc1cc(ccc1F)S(=O)(=O)n1c(C)nc2ccccc12 Show InChI InChI=1S/C15H13FN2O3S/c1-10-17-13-5-3-4-6-14(13)18(10)22(19,20)11-7-8-12(16)15(9-11)21-2/h3-9H,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	900	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-mediated benzaldehyde oxidation preincubated for 1 min followed by substrate addition by spectrophotometric analysis				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
Histone deacetylase 8 (Homo sapiens (Human))	BDBM50526254 (CHEMBL4563091) Show SMILES ONC(=O)c1ccc(cc1)N(Cc1ccc(cc1)C(F)(F)F)C(=O)CN(Cc1c(F)c(F)c(F)c(F)c1F)S(=O)(=O)c1ccc(F)cc1 Show InChI InChI=1S/C30H20F9N3O5S/c31-19-7-11-21(12-8-19)48(46,47)41(14-22-24(32)26(34)28(36)27(35)25(22)33)15-23(43)42(20-9-3-17(4-10-20)29(44)40-45)13-16-1-5-18(6-2-16)30(37,38)39/h1-12,45H,13-15H2,(H,40,44)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Mississauga Curated by ChEMBL					Assay Description Inhibition of recombinant human HDAC8 expressed in SF9 baculoviral system using FAM-labeled acetylated peptide as substrate by EMSA				J Med Chem 62: 2651-2665 (2019) Article DOI: 10.1021/acs.jmedchem.8b01957 BindingDB Entry DOI: 10.7270/Q2SQ93VV
					More data for this Ligand-Target Pair
Histone deacetylase 8 (Homo sapiens (Human))	BDBM50526251 (CHEMBL4546897) Show SMILES CC(C)(C)c1ccc(CN(C(=O)CN(Cc2ccccc2C(F)(F)F)S(=O)(=O)c2ccc(F)cc2)c2ccc(cc2)C(=O)NO)cc1 Show InChI InChI=1S/C34H33F4N3O5S/c1-33(2,3)26-12-8-23(9-13-26)20-41(28-16-10-24(11-17-28)32(43)39-44)31(42)22-40(47(45,46)29-18-14-27(35)15-19-29)21-25-6-4-5-7-30(25)34(36,37)38/h4-19,44H,20-22H2,1-3H3,(H,39,43)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Mississauga Curated by ChEMBL					Assay Description Inhibition of recombinant human HDAC8 expressed in SF9 baculoviral system using FAM-labeled acetylated peptide as substrate by EMSA				J Med Chem 62: 2651-2665 (2019) Article DOI: 10.1021/acs.jmedchem.8b01957 BindingDB Entry DOI: 10.7270/Q2SQ93VV
					More data for this Ligand-Target Pair
Histone deacetylase 8 (Homo sapiens (Human))	BDBM50526250 (CHEMBL4578694) Show SMILES ONC(=O)c1ccc(cc1)N(Cc1ccc(cc1)C(F)(F)F)C(=O)CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(F)c(F)c1 Show InChI InChI=1S/C31H23F8N3O5S/c32-26-14-13-24(15-27(26)33)48(46,47)41(17-21-3-1-2-4-25(21)31(37,38)39)18-28(43)42(23-11-7-20(8-12-23)29(44)40-45)16-19-5-9-22(10-6-19)30(34,35)36/h1-15,45H,16-18H2,(H,40,44)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Mississauga Curated by ChEMBL					Assay Description Inhibition of recombinant human HDAC8 expressed in SF9 baculoviral system using FAM-labeled acetylated peptide as substrate by EMSA				J Med Chem 62: 2651-2665 (2019) Article DOI: 10.1021/acs.jmedchem.8b01957 BindingDB Entry DOI: 10.7270/Q2SQ93VV
					More data for this Ligand-Target Pair
Histone deacetylase 8 (Homo sapiens (Human))	BDBM50526252 (CHEMBL4534860) Show SMILES CC(C)(C)c1ccc(CN(C(=O)CN(Cc2ccccc2C(F)(F)F)S(=O)(=O)c2ccc(F)c(F)c2)c2ccc(cc2)C(=O)NO)cc1 Show InChI InChI=1S/C34H32F5N3O5S/c1-33(2,3)25-12-8-22(9-13-25)19-42(26-14-10-23(11-15-26)32(44)40-45)31(43)21-41(20-24-6-4-5-7-28(24)34(37,38)39)48(46,47)27-16-17-29(35)30(36)18-27/h4-18,45H,19-21H2,1-3H3,(H,40,44)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Mississauga Curated by ChEMBL					Assay Description Inhibition of recombinant human HDAC8 expressed in SF9 baculoviral system using FAM-labeled acetylated peptide as substrate by EMSA				J Med Chem 62: 2651-2665 (2019) Article DOI: 10.1021/acs.jmedchem.8b01957 BindingDB Entry DOI: 10.7270/Q2SQ93VV
					More data for this Ligand-Target Pair
Histone deacetylase 3 (Homo sapiens (Human))	BDBM50526254 (CHEMBL4563091) Show SMILES ONC(=O)c1ccc(cc1)N(Cc1ccc(cc1)C(F)(F)F)C(=O)CN(Cc1c(F)c(F)c(F)c(F)c1F)S(=O)(=O)c1ccc(F)cc1 Show InChI InChI=1S/C30H20F9N3O5S/c31-19-7-11-21(12-8-19)48(46,47)41(14-22-24(32)26(34)28(36)27(35)25(22)33)15-23(43)42(20-9-3-17(4-10-20)29(44)40-45)13-16-1-5-18(6-2-16)30(37,38)39/h1-12,45H,13-15H2,(H,40,44)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Mississauga Curated by ChEMBL					Assay Description Inhibition of recombinant human HDAC3 expressed in SF9 baculoviral system using FAM-labeled acetylated peptide as substrate by EMSA				J Med Chem 62: 2651-2665 (2019) Article DOI: 10.1021/acs.jmedchem.8b01957 BindingDB Entry DOI: 10.7270/Q2SQ93VV
					More data for this Ligand-Target Pair
Histone deacetylase 3 (Homo sapiens (Human))	BDBM50526249 (CHEMBL4561439) Show SMILES ONC(=O)c1ccc(cc1)N(Cc1ccc(cc1)C(F)(F)F)C(=O)CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 Show InChI InChI=1S/C31H24F7N3O5S/c32-24-11-15-26(16-12-24)47(45,46)40(18-22-3-1-2-4-27(22)31(36,37)38)19-28(42)41(25-13-7-21(8-14-25)29(43)39-44)17-20-5-9-23(10-6-20)30(33,34)35/h1-16,44H,17-19H2,(H,39,43)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Mississauga Curated by ChEMBL					Assay Description Inhibition of recombinant human HDAC3 expressed in SF9 baculoviral system using FAM-labeled acetylated peptide as substrate by EMSA				J Med Chem 62: 2651-2665 (2019) Article DOI: 10.1021/acs.jmedchem.8b01957 BindingDB Entry DOI: 10.7270/Q2SQ93VV
					More data for this Ligand-Target Pair
Histone deacetylase 3 (Homo sapiens (Human))	BDBM50526253 (CHEMBL4580317) Show SMILES CC(C)(C)c1ccc(CN(C(=O)CN(Cc2ccccc2C(F)(F)F)S(=O)(=O)c2ccc(F)cc2F)c2ccc(cc2)C(=O)NO)cc1 Show InChI InChI=1S/C34H32F5N3O5S/c1-33(2,3)25-12-8-22(9-13-25)19-42(27-15-10-23(11-16-27)32(44)40-45)31(43)21-41(20-24-6-4-5-7-28(24)34(37,38)39)48(46,47)30-17-14-26(35)18-29(30)36/h4-18,45H,19-21H2,1-3H3,(H,40,44)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Mississauga Curated by ChEMBL					Assay Description Inhibition of recombinant human HDAC3 expressed in SF9 baculoviral system using FAM-labeled acetylated peptide as substrate by EMSA				J Med Chem 62: 2651-2665 (2019) Article DOI: 10.1021/acs.jmedchem.8b01957 BindingDB Entry DOI: 10.7270/Q2SQ93VV
					More data for this Ligand-Target Pair
Histone deacetylase 3 (Homo sapiens (Human))	BDBM50526252 (CHEMBL4534860) Show SMILES CC(C)(C)c1ccc(CN(C(=O)CN(Cc2ccccc2C(F)(F)F)S(=O)(=O)c2ccc(F)c(F)c2)c2ccc(cc2)C(=O)NO)cc1 Show InChI InChI=1S/C34H32F5N3O5S/c1-33(2,3)25-12-8-22(9-13-25)19-42(26-14-10-23(11-15-26)32(44)40-45)31(43)21-41(20-24-6-4-5-7-28(24)34(37,38)39)48(46,47)27-16-17-29(35)30(36)18-27/h4-18,45H,19-21H2,1-3H3,(H,40,44)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Mississauga Curated by ChEMBL					Assay Description Inhibition of recombinant human HDAC3 expressed in SF9 baculoviral system using FAM-labeled acetylated peptide as substrate by EMSA				J Med Chem 62: 2651-2665 (2019) Article DOI: 10.1021/acs.jmedchem.8b01957 BindingDB Entry DOI: 10.7270/Q2SQ93VV
					More data for this Ligand-Target Pair
Histone deacetylase 3 (Homo sapiens (Human))	BDBM50526250 (CHEMBL4578694) Show SMILES ONC(=O)c1ccc(cc1)N(Cc1ccc(cc1)C(F)(F)F)C(=O)CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(F)c(F)c1 Show InChI InChI=1S/C31H23F8N3O5S/c32-26-14-13-24(15-27(26)33)48(46,47)41(17-21-3-1-2-4-25(21)31(37,38)39)18-28(43)42(23-11-7-20(8-12-23)29(44)40-45)16-19-5-9-22(10-6-19)30(34,35)36/h1-15,45H,16-18H2,(H,40,44)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Mississauga Curated by ChEMBL					Assay Description Inhibition of recombinant human HDAC3 expressed in SF9 baculoviral system using FAM-labeled acetylated peptide as substrate by EMSA				J Med Chem 62: 2651-2665 (2019) Article DOI: 10.1021/acs.jmedchem.8b01957 BindingDB Entry DOI: 10.7270/Q2SQ93VV
					More data for this Ligand-Target Pair
Histone deacetylase 8 (Homo sapiens (Human))	BDBM50526249 (CHEMBL4561439) Show SMILES ONC(=O)c1ccc(cc1)N(Cc1ccc(cc1)C(F)(F)F)C(=O)CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 Show InChI InChI=1S/C31H24F7N3O5S/c32-24-11-15-26(16-12-24)47(45,46)40(18-22-3-1-2-4-27(22)31(36,37)38)19-28(42)41(25-13-7-21(8-14-25)29(43)39-44)17-20-5-9-23(10-6-20)30(33,34)35/h1-16,44H,17-19H2,(H,39,43)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Mississauga Curated by ChEMBL					Assay Description Inhibition of recombinant human HDAC8 expressed in SF9 baculoviral system using FAM-labeled acetylated peptide as substrate by EMSA				J Med Chem 62: 2651-2665 (2019) Article DOI: 10.1021/acs.jmedchem.8b01957 BindingDB Entry DOI: 10.7270/Q2SQ93VV
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, dimeric NADP-preferring (Homo sapiens (Human))	BDBM50447069 (CHEMBL1492620 | US9328112, B37) Show SMILES CC(=O)c1nc2ccccc2n1S(=O)(=O)c1ccc(Cl)cc1 Show InChI InChI=1S/C15H11ClN2O3S/c1-10(19)15-17-13-4-2-3-5-14(13)18(15)22(20,21)12-8-6-11(16)7-9-12/h2-9H,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Inhibition of human ALDH3A1-mediated benzaldehyde oxidation preincubated for 1 min followed by substrate addition by spectrophotometric analysis				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
Histone deacetylase 8 (Homo sapiens (Human))	BDBM50526255 (CHEMBL4447317) Show SMILES ONC(=O)c1ccc(cc1)N(Cc1ccc(cc1)C(F)(F)F)C(=O)CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(F)cc1F Show InChI InChI=1S/C31H23F8N3O5S/c32-23-11-14-27(26(33)15-23)48(46,47)41(17-21-3-1-2-4-25(21)31(37,38)39)18-28(43)42(24-12-7-20(8-13-24)29(44)40-45)16-19-5-9-22(10-6-19)30(34,35)36/h1-15,45H,16-18H2,(H,40,44)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Mississauga Curated by ChEMBL					Assay Description Inhibition of recombinant human HDAC8 expressed in SF9 baculoviral system using FAM-labeled acetylated peptide as substrate by EMSA				J Med Chem 62: 2651-2665 (2019) Article DOI: 10.1021/acs.jmedchem.8b01957 BindingDB Entry DOI: 10.7270/Q2SQ93VV
					More data for this Ligand-Target Pair
Histone deacetylase 8 (Homo sapiens (Human))	BDBM50526253 (CHEMBL4580317) Show SMILES CC(C)(C)c1ccc(CN(C(=O)CN(Cc2ccccc2C(F)(F)F)S(=O)(=O)c2ccc(F)cc2F)c2ccc(cc2)C(=O)NO)cc1 Show InChI InChI=1S/C34H32F5N3O5S/c1-33(2,3)25-12-8-22(9-13-25)19-42(27-15-10-23(11-16-27)32(44)40-45)31(43)21-41(20-24-6-4-5-7-28(24)34(37,38)39)48(46,47)30-17-14-26(35)18-29(30)36/h4-18,45H,19-21H2,1-3H3,(H,40,44)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Mississauga Curated by ChEMBL					Assay Description Inhibition of recombinant human HDAC8 expressed in SF9 baculoviral system using FAM-labeled acetylated peptide as substrate by EMSA				J Med Chem 62: 2651-2665 (2019) Article DOI: 10.1021/acs.jmedchem.8b01957 BindingDB Entry DOI: 10.7270/Q2SQ93VV
					More data for this Ligand-Target Pair
Histone deacetylase 3 (Homo sapiens (Human))	BDBM50526251 (CHEMBL4546897) Show SMILES CC(C)(C)c1ccc(CN(C(=O)CN(Cc2ccccc2C(F)(F)F)S(=O)(=O)c2ccc(F)cc2)c2ccc(cc2)C(=O)NO)cc1 Show InChI InChI=1S/C34H33F4N3O5S/c1-33(2,3)26-12-8-23(9-13-26)20-41(28-16-10-24(11-17-28)32(43)39-44)31(42)22-40(47(45,46)29-18-14-27(35)15-19-29)21-25-6-4-5-7-30(25)34(36,37)38/h4-19,44H,20-22H2,1-3H3,(H,39,43)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Mississauga Curated by ChEMBL					Assay Description Inhibition of recombinant human HDAC3 expressed in SF9 baculoviral system using FAM-labeled acetylated peptide as substrate by EMSA				J Med Chem 62: 2651-2665 (2019) Article DOI: 10.1021/acs.jmedchem.8b01957 BindingDB Entry DOI: 10.7270/Q2SQ93VV
					More data for this Ligand-Target Pair
Histone deacetylase 3 (Homo sapiens (Human))	BDBM50526255 (CHEMBL4447317) Show SMILES ONC(=O)c1ccc(cc1)N(Cc1ccc(cc1)C(F)(F)F)C(=O)CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(F)cc1F Show InChI InChI=1S/C31H23F8N3O5S/c32-23-11-14-27(26(33)15-23)48(46,47)41(17-21-3-1-2-4-25(21)31(37,38)39)18-28(43)42(24-12-7-20(8-13-24)29(44)40-45)16-19-5-9-22(10-6-19)30(34,35)36/h1-15,45H,16-18H2,(H,40,44)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Mississauga Curated by ChEMBL					Assay Description Inhibition of recombinant human HDAC3 expressed in SF9 baculoviral system using FAM-labeled acetylated peptide as substrate by EMSA				J Med Chem 62: 2651-2665 (2019) Article DOI: 10.1021/acs.jmedchem.8b01957 BindingDB Entry DOI: 10.7270/Q2SQ93VV
					More data for this Ligand-Target Pair
Histone deacetylase 8 (Homo sapiens (Human))	BDBM50519452 (CHEMBL4520400) Show SMILES CC(C)(C)c1ccc(CN(C(=O)CN(Cc2c(F)c(F)c(F)c(F)c2F)S(=O)(=O)c2ccc(F)cc2)c2ccc(cc2)C(=O)NO)cc1 Show InChI InChI=1S/C33H29F6N3O5S/c1-33(2,3)21-8-4-19(5-9-21)16-42(23-12-6-20(7-13-23)32(44)40-45)26(43)18-41(48(46,47)24-14-10-22(34)11-15-24)17-25-27(35)29(37)31(39)30(38)28(25)36/h4-15,45H,16-18H2,1-3H3,(H,40,44)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Toronto Mississauga Curated by ChEMBL					Assay Description Inhibition of recombinant human HDAC8 expressed in SF9 baculoviral system using FAM-labeled acetylated peptide as substrate by EMSA				J Med Chem 62: 2651-2665 (2019) Article DOI: 10.1021/acs.jmedchem.8b01957 BindingDB Entry DOI: 10.7270/Q2SQ93VV
					More data for this Ligand-Target Pair
Aldehyde dehydrogenase, dimeric NADP-preferring (Homo sapiens (Human))	BDBM62170 (1-(4-chlorophenyl)sulfonyl-2-benzimidazolamine | 1...) Show SMILES Nc1nc2ccccc2n1S(=O)(=O)c1ccc(Cl)cc1 Show InChI InChI=1S/C13H10ClN3O2S/c14-9-5-7-10(8-6-9)20(18,19)17-12-4-2-1-3-11(12)16-13(17)15/h1-8H,(H2,15,16)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Inhibition of human ALDH3A1-mediated benzaldehyde oxidation preincubated for 1 min followed by substrate addition by spectrophotometric analysis				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
Aldehyde dehydrogenase, dimeric NADP-preferring (Homo sapiens (Human))	BDBM50447073 (CHEMBL1493289 | US9328112, A21) Show SMILES Clc1ccc(cc1)S(=O)(=O)n1cnc2ccccc12 Show InChI InChI=1S/C13H9ClN2O2S/c14-10-5-7-11(8-6-10)19(17,18)16-9-15-12-3-1-2-4-13(12)16/h1-9H	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Inhibition of human ALDH3A1-mediated benzaldehyde oxidation preincubated for 1 min followed by substrate addition by spectrophotometric analysis				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
Aldehyde dehydrogenase, dimeric NADP-preferring (Homo sapiens (Human))	BDBM50447060 (CHEMBL1607749 | US9328112, A62) Show SMILES COc1ccc(cc1C)S(=O)(=O)n1c(C)nc2ccccc12 Show InChI InChI=1S/C16H16N2O3S/c1-11-10-13(8-9-16(11)21-3)22(19,20)18-12(2)17-14-6-4-5-7-15(14)18/h4-10H,1-3H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Inhibition of human ALDH3A1-mediated benzaldehyde oxidation preincubated for 1 min followed by substrate addition by spectrophotometric analysis				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
Aldehyde dehydrogenase, dimeric NADP-preferring (Homo sapiens (Human))	BDBM50447072 (CHEMBL1890994 | US9328112, A24) Show SMILES Fc1ccc(cc1)S(=O)(=O)n1cnc2ccccc12 Show InChI InChI=1S/C13H9FN2O2S/c14-10-5-7-11(8-6-10)19(17,18)16-9-15-12-3-1-2-4-13(12)16/h1-9H	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Inhibition of human ALDH3A1-mediated benzaldehyde oxidation preincubated for 1 min followed by substrate addition by spectrophotometric analysis				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
Aldehyde dehydrogenase, dimeric NADP-preferring (Homo sapiens (Human))	BDBM50447062 (CHEMBL3112687 | US9328112, B27) Show SMILES Fc1ccc(cc1F)S(=O)(=O)n1cnc2ccccc12 Show InChI InChI=1S/C13H8F2N2O2S/c14-10-6-5-9(7-11(10)15)20(18,19)17-8-16-12-3-1-2-4-13(12)17/h1-8H	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Indiana University School of Medicine Curated by ChEMBL					Assay Description Inhibition of human ALDH3A1-mediated benzaldehyde oxidation preincubated for 1 min followed by substrate addition by spectrophotometric analysis				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
Aldehyde dehydrogenase 1A1 (Homo sapiens (Human))	BDBM109224 (CB29 (derivative 14) | US9320722, 14) Show SMILES CCN(CC)S(=O)(=O)c1ccc(Nc2ccc(NC(=O)C(C)C)cc2)c(c1)[N+]([O-])=O Show InChI InChI=1S/C20H26N4O5S/c1-5-23(6-2)30(28,29)17-11-12-18(19(13-17)24(26)27)21-15-7-9-16(10-8-15)22-20(25)14(3)4/h7-14,21H,5-6H2,1-4H3,(H,22,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.30E+3	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
Aldehyde dehydrogenase, dimeric NADP-preferring (Homo sapiens (Human))	BDBM109218 (CB29 (derivative 8)) Show SMILES Cc1ccc(Nc2ccc(cc2[N+]([O-])=O)S(C)(=O)=O)cc1F Show InChI InChI=1S/C14H13FN2O4S/c1-9-3-4-10(7-12(9)15)16-13-6-5-11(22(2,20)21)8-14(13)17(18)19/h3-8,16H,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.08E+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

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