Compile Data Set for Download or QSAR

Found 175 hits with Last Name = 'yao' and Initial = 'p'   

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
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50433027 (CHEMBL2375941) Show SMILES Fc1ccc[n+](CC(=O)Nc2ccc3nc4c5[nH]c6ccccc6c5ccn4c(=O)c3c2)c1 Show InChI InChI=1S/C25H16FN5O2/c26-15-4-3-10-30(13-15)14-22(32)27-16-7-8-21-19(12-16)25(33)31-11-9-18-17-5-1-2-6-20(17)28-23(18)24(31)29-21/h1-13H,14H2,(H-,27,28,29,32,33)/p+1	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Sun Yat-sen University Curated by ChEMBL					Assay Description Inhibition of electric eel acetylcholinesterase using acetylthiocholine as substrate incubated for 15 mins followed by substrate addition measured fo...				Eur J Med Chem 63: 299-312 (2013) Article DOI: 10.1016/j.ejmech.2013.02.014 BindingDB Entry DOI: 10.7270/Q2SQ91RP
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50283689 (CHEMBL4160632) Show SMILES ONC(=O)CCCCCN1C(=O)c2cccc3c(ccc(C1=O)c23)N1CCOCC1 Show InChI InChI=1S/C22H25N3O5/c26-19(23-29)7-2-1-3-10-25-21(27)16-6-4-5-15-18(24-11-13-30-14-12-24)9-8-17(20(15)16)22(25)28/h4-6,8-9,29H,1-3,7,10-14H2,(H,23,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.650	n/a	n/a	n/a	n/a	n/a	n/a
"G. D'Annunzio" University of Chieti-Pescara Curated by ChEMBL					Assay Description Inhibition of human recombinant full-length HDAC6 expressed in baculovirus infected Sf9 cells using Boc-Lys(acetyl)-AMC as substrate after 30 mins by...				Eur J Med Chem 143: 1543-1552 (2018) Article DOI: 10.1016/j.ejmech.2017.10.022 BindingDB Entry DOI: 10.7270/Q2028V2K
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50433028 (CHEMBL2375940) Show SMILES O=C(C[n+]1ccccc1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1 Show InChI InChI=1S/C25H17N5O2/c31-22(15-29-11-4-1-5-12-29)26-16-8-9-21-19(14-16)25(32)30-13-10-18-17-6-2-3-7-20(17)27-23(18)24(30)28-21/h1-14H,15H2,(H-,26,27,28,31,32)/p+1	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.800	n/a	n/a	n/a	n/a	n/a	n/a
Sun Yat-sen University Curated by ChEMBL					Assay Description Inhibition of electric eel acetylcholinesterase using acetylthiocholine as substrate incubated for 15 mins followed by substrate addition measured fo...				Eur J Med Chem 63: 299-312 (2013) Article DOI: 10.1016/j.ejmech.2013.02.014 BindingDB Entry DOI: 10.7270/Q2SQ91RP
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50433018 (CHEMBL2375923) Show SMILES Fc1ccc[n+](CCC(=O)Nc2ccc3nc4c5[nH]c6ccccc6c5ccn4c(=O)c3c2)c1 Show InChI InChI=1S/C26H18FN5O2/c27-16-4-3-11-31(15-16)12-10-23(33)28-17-7-8-22-20(14-17)26(34)32-13-9-19-18-5-1-2-6-21(18)29-24(19)25(32)30-22/h1-9,11,13-15H,10,12H2,(H-,28,29,30,33,34)/p+1	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.10	n/a	n/a	n/a	n/a	n/a	n/a
Sun Yat-sen University Curated by ChEMBL					Assay Description Inhibition of electric eel acetylcholinesterase using acetylthiocholine as substrate incubated for 15 mins followed by substrate addition measured fo...				Eur J Med Chem 63: 299-312 (2013) Article DOI: 10.1016/j.ejmech.2013.02.014 BindingDB Entry DOI: 10.7270/Q2SQ91RP
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50433019 (CHEMBL2375922) Show SMILES O=C(CC[n+]1ccccc1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1 Show InChI InChI=1S/C26H19N5O2/c32-23(11-14-30-12-4-1-5-13-30)27-17-8-9-22-20(16-17)26(33)31-15-10-19-18-6-2-3-7-21(18)28-24(19)25(31)29-22/h1-10,12-13,15-16H,11,14H2,(H-,27,28,29,32,33)/p+1	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.30	n/a	n/a	n/a	n/a	n/a	n/a
Sun Yat-sen University Curated by ChEMBL					Assay Description Inhibition of electric eel acetylcholinesterase using acetylthiocholine as substrate incubated for 15 mins followed by substrate addition measured fo...				Eur J Med Chem 63: 299-312 (2013) Article DOI: 10.1016/j.ejmech.2013.02.014 BindingDB Entry DOI: 10.7270/Q2SQ91RP
					More data for this Ligand-Target Pair
Histone deacetylase 3 (Homo sapiens (Human))	BDBM50283689 (CHEMBL4160632) Show SMILES ONC(=O)CCCCCN1C(=O)c2cccc3c(ccc(C1=O)c23)N1CCOCC1 Show InChI InChI=1S/C22H25N3O5/c26-19(23-29)7-2-1-3-10-25-21(27)16-6-4-5-15-18(24-11-13-30-14-12-24)9-8-17(20(15)16)22(25)28/h4-6,8-9,29H,1-3,7,10-14H2,(H,23,26)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.70	n/a	n/a	n/a	n/a	n/a	n/a
"G. D'Annunzio" University of Chieti-Pescara Curated by ChEMBL					Assay Description Inhibition of human recombinant full-length C-terminal GST-tagged HDAC3 expressed in baculovirus infected Sf9 cells using Boc-Lys(acetyl)-AMC as subs...				Eur J Med Chem 143: 1543-1552 (2018) Article DOI: 10.1016/j.ejmech.2017.10.022 BindingDB Entry DOI: 10.7270/Q2028V2K
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50283688 (CHEMBL4176291) Show SMILES ONC(=O)c1ccc(CN2C(=O)c3cccc4c(ccc(C2=O)c34)N2CCOCC2)cc1 Show InChI InChI=1S/C24H21N3O5/c28-22(25-31)16-6-4-15(5-7-16)14-27-23(29)18-3-1-2-17-20(26-10-12-32-13-11-26)9-8-19(21(17)18)24(27)30/h1-9,31H,10-14H2,(H,25,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.70	n/a	n/a	n/a	n/a	n/a	n/a
"G. D'Annunzio" University of Chieti-Pescara Curated by ChEMBL					Assay Description Inhibition of human recombinant full-length HDAC6 expressed in baculovirus infected Sf9 cells using Boc-Lys(acetyl)-AMC as substrate after 30 mins by...				Eur J Med Chem 143: 1543-1552 (2018) Article DOI: 10.1016/j.ejmech.2017.10.022 BindingDB Entry DOI: 10.7270/Q2028V2K
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50433022 (CHEMBL2375919) Show SMILES O=C(COc1cccnc1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1 Show InChI InChI=1S/C25H17N5O3/c31-22(14-33-16-4-3-10-26-13-16)27-15-7-8-21-19(12-15)25(32)30-11-9-18-17-5-1-2-6-20(17)28-23(18)24(30)29-21/h1-13,28H,14H2,(H,27,31)	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.10	n/a	n/a	n/a	n/a	n/a	n/a
Sun Yat-sen University Curated by ChEMBL					Assay Description Inhibition of electric eel acetylcholinesterase using acetylthiocholine as substrate incubated for 15 mins followed by substrate addition measured fo...				Eur J Med Chem 63: 299-312 (2013) Article DOI: 10.1016/j.ejmech.2013.02.014 BindingDB Entry DOI: 10.7270/Q2SQ91RP
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50433005 (CHEMBL2375936) Show SMILES O=C(CCC[n+]1ccccc1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1 Show InChI InChI=1S/C27H21N5O2/c33-24(9-6-15-31-13-4-1-5-14-31)28-18-10-11-23-21(17-18)27(34)32-16-12-20-19-7-2-3-8-22(19)29-25(20)26(32)30-23/h1-5,7-8,10-14,16-17H,6,9,15H2,(H-,28,29,30,33,34)/p+1	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.90	n/a	n/a	n/a	n/a	n/a	n/a
Sun Yat-sen University Curated by ChEMBL					Assay Description Inhibition of electric eel acetylcholinesterase using acetylthiocholine as substrate incubated for 15 mins followed by substrate addition measured fo...				Eur J Med Chem 63: 299-312 (2013) Article DOI: 10.1016/j.ejmech.2013.02.014 BindingDB Entry DOI: 10.7270/Q2SQ91RP
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50283689 (CHEMBL4160632) Show SMILES ONC(=O)CCCCCN1C(=O)c2cccc3c(ccc(C1=O)c23)N1CCOCC1 Show InChI InChI=1S/C22H25N3O5/c26-19(23-29)7-2-1-3-10-25-21(27)16-6-4-5-15-18(24-11-13-30-14-12-24)9-8-17(20(15)16)22(25)28/h4-6,8-9,29H,1-3,7,10-14H2,(H,23,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.30	n/a	n/a	n/a	n/a	n/a	n/a
"G. D'Annunzio" University of Chieti-Pescara Curated by ChEMBL					Assay Description Inhibition of human recombinant full-length HDAC1 (1 to 482 residues) expressed in baculovirus using Boc-Lys(acetyl)-AMC as substrate after 30 mins b...				Eur J Med Chem 143: 1543-1552 (2018) Article DOI: 10.1016/j.ejmech.2017.10.022 BindingDB Entry DOI: 10.7270/Q2028V2K
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM19443 (2-(4-hydroxyphenyl)-3-{4-[2-(piperidin-1-yl)ethoxy...) Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1Oc1ccc(OCCN2CCCCC2)cc1 Show InChI InChI=1S/C27H27NO4S/c29-20-6-4-19(5-7-20)27-26(24-13-8-21(30)18-25(24)33-27)32-23-11-9-22(10-12-23)31-17-16-28-14-2-1-3-15-28/h4-13,18,29-30H,1-3,14-17H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	7.80	n/a	n/a	n/a	n/a	7.5	22
University of Illinois at Chicago					Assay Description Arzoxifene and its analogues were assayed in the standard ER competitive radioligand binding assay, using full length human recombinant ER-alpha and ...				J Med Chem 50: 2682-92 (2007) Article DOI: 10.1021/jm070079j BindingDB Entry DOI: 10.7270/Q2VQ30Z9
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50492417 (CHEMBL2401843) Show SMILES [H][C@@]12CC[C@@](O)(c3cn(CCCC(=O)NO)nn3)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H] |r| Show InChI InChI=1S/C24H32N4O4/c1-23-10-8-18-17-7-5-16(29)13-15(17)4-6-19(18)20(23)9-11-24(23,31)21-14-28(27-25-21)12-2-3-22(30)26-32/h5,7,13-14,18-20,29,31-32H,2-4,6,8-12H2,1H3,(H,26,30)/t18-,19-,20+,23+,24-/m1/s1	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	8	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of human recombinant HDAC6 after 30 mins by fluorescence assay				J Med Chem 56: 5782-96 (2013) Article DOI: 10.1021/jm400467w BindingDB Entry DOI: 10.7270/Q2XP77W3
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50433026 (CHEMBL2375942) Show SMILES Cn1cc[n+](CC(=O)Nc2ccc3nc4c5[nH]c6ccccc6c5ccn4c(=O)c3c2)c1 Show InChI InChI=1S/C24H18N6O2/c1-28-10-11-29(14-28)13-21(31)25-15-6-7-20-18(12-15)24(32)30-9-8-17-16-4-2-3-5-19(16)26-22(17)23(30)27-20/h2-12,14H,13H2,1H3,(H-,25,26,27,31,32)/p+1	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Sun Yat-sen University Curated by ChEMBL					Assay Description Inhibition of electric eel acetylcholinesterase using acetylthiocholine as substrate incubated for 15 mins followed by substrate addition measured fo...				Eur J Med Chem 63: 299-312 (2013) Article DOI: 10.1016/j.ejmech.2013.02.014 BindingDB Entry DOI: 10.7270/Q2SQ91RP
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50433017 (CHEMBL2375924) Show SMILES Cn1cc[n+](CCC(=O)Nc2ccc3nc4c5[nH]c6ccccc6c5ccn4c(=O)c3c2)c1 Show InChI InChI=1S/C25H20N6O2/c1-29-12-13-30(15-29)10-9-22(32)26-16-6-7-21-19(14-16)25(33)31-11-8-18-17-4-2-3-5-20(17)27-23(18)24(31)28-21/h2-8,11-15H,9-10H2,1H3,(H-,26,27,28,32,33)/p+1	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.30	n/a	n/a	n/a	n/a	n/a	n/a
Sun Yat-sen University Curated by ChEMBL					Assay Description Inhibition of electric eel acetylcholinesterase using acetylthiocholine as substrate incubated for 15 mins followed by substrate addition measured fo...				Eur J Med Chem 63: 299-312 (2013) Article DOI: 10.1016/j.ejmech.2013.02.014 BindingDB Entry DOI: 10.7270/Q2SQ91RP
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM19443 (2-(4-hydroxyphenyl)-3-{4-[2-(piperidin-1-yl)ethoxy...) Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1Oc1ccc(OCCN2CCCCC2)cc1 Show InChI InChI=1S/C27H27NO4S/c29-20-6-4-19(5-7-20)27-26(24-13-8-21(30)18-25(24)33-27)32-23-11-9-22(10-12-23)31-17-16-28-14-2-1-3-15-28/h4-13,18,29-30H,1-3,14-17H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	9.60	n/a	n/a	n/a	n/a	7.5	22
University of Illinois at Chicago					Assay Description Arzoxifene and its analogues were assayed in the standard ER competitive radioligand binding assay, using full length human recombinant ER-alpha and ...				J Med Chem 50: 2682-92 (2007) Article DOI: 10.1021/jm070079j BindingDB Entry DOI: 10.7270/Q2VQ30Z9
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM19446 (2-phenyl-3-{4-[2-(piperidin-1-yl)ethoxy]phenoxy}-1...) Show SMILES Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(sc2c1)-c1ccccc1 Show InChI InChI=1S/C27H27NO3S/c29-21-9-14-24-25(19-21)32-27(20-7-3-1-4-8-20)26(24)31-23-12-10-22(11-13-23)30-18-17-28-15-5-2-6-16-28/h1,3-4,7-14,19,29H,2,5-6,15-18H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	10.9	n/a	n/a	n/a	n/a	7.5	22
University of Illinois at Chicago					Assay Description Arzoxifene and its analogues were assayed in the standard ER competitive radioligand binding assay, using full length human recombinant ER-alpha and ...				J Med Chem 50: 2682-92 (2007) Article DOI: 10.1021/jm070079j BindingDB Entry DOI: 10.7270/Q2VQ30Z9
					More data for this Ligand-Target Pair
Histone deacetylase 3 (Homo sapiens (Human))	BDBM50283688 (CHEMBL4176291) Show SMILES ONC(=O)c1ccc(CN2C(=O)c3cccc4c(ccc(C2=O)c34)N2CCOCC2)cc1 Show InChI InChI=1S/C24H21N3O5/c28-22(25-31)16-6-4-15(5-7-16)14-27-23(29)18-3-1-2-17-20(26-10-12-32-13-11-26)9-8-19(21(17)18)24(27)30/h1-9,31H,10-14H2,(H,25,28)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
"G. D'Annunzio" University of Chieti-Pescara Curated by ChEMBL					Assay Description Inhibition of human recombinant full-length C-terminal GST-tagged HDAC3 expressed in baculovirus infected Sf9 cells using Boc-Lys(acetyl)-AMC as subs...				Eur J Med Chem 143: 1543-1552 (2018) Article DOI: 10.1016/j.ejmech.2017.10.022 BindingDB Entry DOI: 10.7270/Q2028V2K
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50433004 (CHEMBL2375937) Show SMILES Cn1cc[n+](CCCC(=O)Nc2ccc3nc4c5[nH]c6ccccc6c5ccn4c(=O)c3c2)c1 Show InChI InChI=1S/C26H22N6O2/c1-30-13-14-31(16-30)11-4-7-23(33)27-17-8-9-22-20(15-17)26(34)32-12-10-19-18-5-2-3-6-21(18)28-24(19)25(32)29-22/h2-3,5-6,8-10,12-16H,4,7,11H2,1H3,(H-,27,28,29,33,34)/p+1	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Sun Yat-sen University Curated by ChEMBL					Assay Description Inhibition of electric eel acetylcholinesterase using acetylthiocholine as substrate incubated for 15 mins followed by substrate addition measured fo...				Eur J Med Chem 63: 299-312 (2013) Article DOI: 10.1016/j.ejmech.2013.02.014 BindingDB Entry DOI: 10.7270/Q2SQ91RP
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50492420 (CHEMBL2401846) Show SMILES [H][C@@]12CC[C@@](O)(c3cn(CCCCCCC(=O)NO)nn3)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H] |r| Show InChI InChI=1S/C27H38N4O4/c1-26-13-11-21-20-10-8-19(32)16-18(20)7-9-22(21)23(26)12-14-27(26,34)24-17-31(30-28-24)15-5-3-2-4-6-25(33)29-35/h8,10,16-17,21-23,32,34-35H,2-7,9,11-15H2,1H3,(H,29,33)/t21-,22-,23+,26+,27-/m1/s1	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	13	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of human recombinant HDAC6 after 30 mins by fluorescence assay				J Med Chem 56: 5782-96 (2013) Article DOI: 10.1021/jm400467w BindingDB Entry DOI: 10.7270/Q2XP77W3
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50433010 (CHEMBL2375931) Show SMILES O=C(CCOc1cccnc1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1 Show InChI InChI=1S/C26H19N5O3/c32-23(10-13-34-17-4-3-11-27-15-17)28-16-7-8-22-20(14-16)26(33)31-12-9-19-18-5-1-2-6-21(18)29-24(19)25(31)30-22/h1-9,11-12,14-15,29H,10,13H2,(H,28,32)	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Sun Yat-sen University Curated by ChEMBL					Assay Description Inhibition of electric eel acetylcholinesterase using acetylthiocholine as substrate incubated for 15 mins followed by substrate addition measured fo...				Eur J Med Chem 63: 299-312 (2013) Article DOI: 10.1016/j.ejmech.2013.02.014 BindingDB Entry DOI: 10.7270/Q2SQ91RP
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50433014 (CHEMBL2375927) Show SMILES O=C(CCN1CCCC1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1 Show InChI InChI=1S/C25H23N5O2/c31-22(10-13-29-11-3-4-12-29)26-16-7-8-21-19(15-16)25(32)30-14-9-18-17-5-1-2-6-20(17)27-23(18)24(30)28-21/h1-2,5-9,14-15,27H,3-4,10-13H2,(H,26,31)	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Sun Yat-sen University Curated by ChEMBL					Assay Description Inhibition of electric eel acetylcholinesterase using acetylthiocholine as substrate incubated for 15 mins followed by substrate addition measured fo...				Eur J Med Chem 63: 299-312 (2013) Article DOI: 10.1016/j.ejmech.2013.02.014 BindingDB Entry DOI: 10.7270/Q2SQ91RP
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50492417 (CHEMBL2401843) Show SMILES [H][C@@]12CC[C@@](O)(c3cn(CCCC(=O)NO)nn3)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H] |r| Show InChI InChI=1S/C24H32N4O4/c1-23-10-8-18-17-7-5-16(29)13-15(17)4-6-19(18)20(23)9-11-24(23,31)21-14-28(27-25-21)12-2-3-22(30)26-32/h5,7,13-14,18-20,29,31-32H,2-4,6,8-12H2,1H3,(H,26,30)/t18-,19-,20+,23+,24-/m1/s1	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	15	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of human recombinant HDAC1 after 30 mins by fluorescence assay				J Med Chem 56: 5782-96 (2013) Article DOI: 10.1021/jm400467w BindingDB Entry DOI: 10.7270/Q2XP77W3
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50380399 (CHEMBL2018302 | Tubastatin A | US10227295, Compoun...) Show SMILES CN1CCc2c(C1)c1ccccc1n2Cc1ccc(cc1)C(=O)NO Show InChI InChI=1S/C20H21N3O2/c1-22-11-10-19-17(13-22)16-4-2-3-5-18(16)23(19)12-14-6-8-15(9-7-14)20(24)21-25/h2-9,25H,10-13H2,1H3,(H,21,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
"G. D'Annunzio" University of Chieti-Pescara Curated by ChEMBL					Assay Description Inhibition of human recombinant full-length HDAC6 expressed in baculovirus infected Sf9 cells using Boc-Lys(acetyl)-AMC as substrate after 30 mins by...				Eur J Med Chem 143: 1543-1552 (2018) Article DOI: 10.1016/j.ejmech.2017.10.022 BindingDB Entry DOI: 10.7270/Q2028V2K
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM19446 (2-phenyl-3-{4-[2-(piperidin-1-yl)ethoxy]phenoxy}-1...) Show SMILES Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(sc2c1)-c1ccccc1 Show InChI InChI=1S/C27H27NO3S/c29-21-9-14-24-25(19-21)32-27(20-7-3-1-4-8-20)26(24)31-23-12-10-22(11-13-23)30-18-17-28-15-5-2-6-16-28/h1,3-4,7-14,19,29H,2,5-6,15-18H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	16.3	n/a	n/a	n/a	n/a	7.5	22
University of Illinois at Chicago					Assay Description Arzoxifene and its analogues were assayed in the standard ER competitive radioligand binding assay, using full length human recombinant ER-alpha and ...				J Med Chem 50: 2682-92 (2007) Article DOI: 10.1021/jm070079j BindingDB Entry DOI: 10.7270/Q2VQ30Z9
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM19444 (2-(4-fluorophenyl)-3-{4-[2-(piperidin-1-yl)ethoxy]...) Show SMILES Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(sc2c1)-c1ccc(F)cc1 Show InChI InChI=1S/C27H26FNO3S/c28-20-6-4-19(5-7-20)27-26(24-13-8-21(30)18-25(24)33-27)32-23-11-9-22(10-12-23)31-17-16-29-14-2-1-3-15-29/h4-13,18,30H,1-3,14-17H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	17.2	n/a	n/a	n/a	n/a	7.5	22
University of Illinois at Chicago					Assay Description Arzoxifene and its analogues were assayed in the standard ER competitive radioligand binding assay, using full length human recombinant ER-alpha and ...				J Med Chem 50: 2682-92 (2007) Article DOI: 10.1021/jm070079j BindingDB Entry DOI: 10.7270/Q2VQ30Z9
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM19448 (2-(4-aminophenyl)-3-{4-[2-(piperidin-1-yl)ethoxy]p...) Show SMILES Nc1ccc(cc1)-c1sc2cc(O)ccc2c1Oc1ccc(OCCN2CCCCC2)cc1 Show InChI InChI=1S/C27H28N2O3S/c28-20-6-4-19(5-7-20)27-26(24-13-8-21(30)18-25(24)33-27)32-23-11-9-22(10-12-23)31-17-16-29-14-2-1-3-15-29/h4-13,18,30H,1-3,14-17,28H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	19.3	n/a	n/a	n/a	n/a	7.5	22
University of Illinois at Chicago					Assay Description Arzoxifene and its analogues were assayed in the standard ER competitive radioligand binding assay, using full length human recombinant ER-alpha and ...				J Med Chem 50: 2682-92 (2007) Article DOI: 10.1021/jm070079j BindingDB Entry DOI: 10.7270/Q2VQ30Z9
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM19441 (2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethox...) Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1 Show InChI InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	20.6	n/a	n/a	n/a	n/a	7.5	22
University of Illinois at Chicago					Assay Description Arzoxifene and its analogues were assayed in the standard ER competitive radioligand binding assay, using full length human recombinant ER-alpha and ...				J Med Chem 50: 2682-92 (2007) Article DOI: 10.1021/jm070079j BindingDB Entry DOI: 10.7270/Q2VQ30Z9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor (Homo sapiens (Human))	BDBM19442 (2-(4-methoxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)p...) Show SMILES COc1ccc(cc1)-c1sc2cc(O)ccc2c1Oc1ccc(OCCN2CCCCC2)cc1 Show InChI InChI=1S/C28H29NO4S/c1-31-22-8-5-20(6-9-22)28-27(25-14-7-21(30)19-26(25)34-28)33-24-12-10-23(11-13-24)32-18-17-29-15-3-2-4-16-29/h5-14,19,30H,2-4,15-18H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	21.5	n/a	n/a	n/a	n/a	7.5	22
University of Illinois at Chicago					Assay Description Arzoxifene and its analogues were assayed in the standard ER competitive radioligand binding assay, using full length human recombinant ER-alpha and ...				J Med Chem 50: 2682-92 (2007) Article DOI: 10.1021/jm070079j BindingDB Entry DOI: 10.7270/Q2VQ30Z9
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM19149 (CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...) Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1 Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
"G. D'Annunzio" University of Chieti-Pescara Curated by ChEMBL					Assay Description Inhibition of human recombinant full-length HDAC6 expressed in baculovirus infected Sf9 cells using Boc-Lys(acetyl)-AMC as substrate after 30 mins by...				Eur J Med Chem 143: 1543-1552 (2018) Article DOI: 10.1016/j.ejmech.2017.10.022 BindingDB Entry DOI: 10.7270/Q2028V2K
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50283689 (CHEMBL4160632) Show SMILES ONC(=O)CCCCCN1C(=O)c2cccc3c(ccc(C1=O)c23)N1CCOCC1 Show InChI InChI=1S/C22H25N3O5/c26-19(23-29)7-2-1-3-10-25-21(27)16-6-4-5-15-18(24-11-13-30-14-12-24)9-8-17(20(15)16)22(25)28/h4-6,8-9,29H,1-3,7,10-14H2,(H,23,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
"G. D'Annunzio" University of Chieti-Pescara Curated by ChEMBL					Assay Description Inhibition of human recombinant full-length C-terminal GST-tagged HDAC2 expressed in baculovirus infected Sf9 cells using Boc-Lys(acetyl)-AMC as subs...				Eur J Med Chem 143: 1543-1552 (2018) Article DOI: 10.1016/j.ejmech.2017.10.022 BindingDB Entry DOI: 10.7270/Q2028V2K
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM19149 (CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...) Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1 Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of HDAC6 in human HeLa cells using Fluor-de-Lys as substrate after 15 mins by fluorescence assay				Bioorg Med Chem Lett 23: 3283-7 (2013) Article DOI: 10.1016/j.bmcl.2013.03.108 BindingDB Entry DOI: 10.7270/Q2B56NN3
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM19445 (2-(4-bromophenyl)-3-{4-[2-(piperidin-1-yl)ethoxy]p...) Show SMILES Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(sc2c1)-c1ccc(Br)cc1 Show InChI InChI=1S/C27H26BrNO3S/c28-20-6-4-19(5-7-20)27-26(24-13-8-21(30)18-25(24)33-27)32-23-11-9-22(10-12-23)31-17-16-29-14-2-1-3-15-29/h4-13,18,30H,1-3,14-17H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	7.5	22
University of Illinois at Chicago					Assay Description Arzoxifene and its analogues were assayed in the standard ER competitive radioligand binding assay, using full length human recombinant ER-alpha and ...				J Med Chem 50: 2682-92 (2007) Article DOI: 10.1021/jm070079j BindingDB Entry DOI: 10.7270/Q2VQ30Z9
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM19447 (2-(4-methanesulfonylphenyl)-3-{4-[2-(piperidin-1-y...) Show SMILES CS(=O)(=O)c1ccc(cc1)-c1sc2cc(O)ccc2c1Oc1ccc(OCCN2CCCCC2)cc1 Show InChI InChI=1S/C28H29NO5S2/c1-36(31,32)24-12-5-20(6-13-24)28-27(25-14-7-21(30)19-26(25)35-28)34-23-10-8-22(9-11-23)33-18-17-29-15-3-2-4-16-29/h5-14,19,30H,2-4,15-18H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	7.5	22
University of Illinois at Chicago					Assay Description Arzoxifene and its analogues were assayed in the standard ER competitive radioligand binding assay, using full length human recombinant ER-alpha and ...				J Med Chem 50: 2682-92 (2007) Article DOI: 10.1021/jm070079j BindingDB Entry DOI: 10.7270/Q2VQ30Z9
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM19444 (2-(4-fluorophenyl)-3-{4-[2-(piperidin-1-yl)ethoxy]...) Show SMILES Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(sc2c1)-c1ccc(F)cc1 Show InChI InChI=1S/C27H26FNO3S/c28-20-6-4-19(5-7-20)27-26(24-13-8-21(30)18-25(24)33-27)32-23-11-9-22(10-12-23)31-17-16-29-14-2-1-3-15-29/h4-13,18,30H,1-3,14-17H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	27.9	n/a	n/a	n/a	n/a	7.5	22
University of Illinois at Chicago					Assay Description Arzoxifene and its analogues were assayed in the standard ER competitive radioligand binding assay, using full length human recombinant ER-alpha and ...				J Med Chem 50: 2682-92 (2007) Article DOI: 10.1021/jm070079j BindingDB Entry DOI: 10.7270/Q2VQ30Z9
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50492420 (CHEMBL2401846) Show SMILES [H][C@@]12CC[C@@](O)(c3cn(CCCCCCC(=O)NO)nn3)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H] |r| Show InChI InChI=1S/C27H38N4O4/c1-26-13-11-21-20-10-8-19(32)16-18(20)7-9-22(21)23(26)12-14-27(26,34)24-17-31(30-28-24)15-5-3-2-4-6-25(33)29-35/h8,10,16-17,21-23,32,34-35H,2-7,9,11-15H2,1H3,(H,29,33)/t21-,22-,23+,26+,27-/m1/s1	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	28	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of human recombinant HDAC1 after 30 mins by fluorescence assay				J Med Chem 56: 5782-96 (2013) Article DOI: 10.1021/jm400467w BindingDB Entry DOI: 10.7270/Q2XP77W3
					More data for this Ligand-Target Pair
Histone deacetylase 3 (Homo sapiens (Human))	BDBM19149 (CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...) Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1 Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
"G. D'Annunzio" University of Chieti-Pescara Curated by ChEMBL					Assay Description Inhibition of human recombinant full-length C-terminal GST-tagged HDAC3 expressed in baculovirus infected Sf9 cells using Boc-Lys(acetyl)-AMC as subs...				Eur J Med Chem 143: 1543-1552 (2018) Article DOI: 10.1016/j.ejmech.2017.10.022 BindingDB Entry DOI: 10.7270/Q2028V2K
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50492421 (CHEMBL2401845) Show SMILES [H][C@@]12CC[C@@](O)(c3cn(CCCCCC(=O)NO)nn3)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H] |r| Show InChI InChI=1S/C26H36N4O4/c1-25-12-10-20-19-9-7-18(31)15-17(19)6-8-21(20)22(25)11-13-26(25,33)23-16-30(29-27-23)14-4-2-3-5-24(32)28-34/h7,9,15-16,20-22,31,33-34H,2-6,8,10-14H2,1H3,(H,28,32)/t20-,21-,22+,25+,26-/m1/s1	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	32	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of human recombinant HDAC6 after 30 mins by fluorescence assay				J Med Chem 56: 5782-96 (2013) Article DOI: 10.1021/jm400467w BindingDB Entry DOI: 10.7270/Q2XP77W3
					More data for this Ligand-Target Pair
Cholinesterase (Equus caballus (Horse))	BDBM8961 (1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...) Show SMILES Nc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	33	n/a	n/a	n/a	n/a	n/a	n/a
Sun Yat-sen University Curated by ChEMBL					Assay Description Inhibition of horse serum butyrylcholinesterase using butylthiocholine as substrate incubated for 15 mins followed by substrate addition measured for...				Eur J Med Chem 63: 299-312 (2013) Article DOI: 10.1016/j.ejmech.2013.02.014 BindingDB Entry DOI: 10.7270/Q2SQ91RP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone deacetylase 6 (Homo sapiens (Human))	BDBM19149 (CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...) Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1 Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	n/a	n/a	34	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of human recombinant HDAC6 after 30 mins by fluorescence assay				J Med Chem 56: 5782-96 (2013) Article DOI: 10.1021/jm400467w BindingDB Entry DOI: 10.7270/Q2XP77W3
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM19450 (2-{4-[(2-chloroethyl)amino]phenyl}-3-{4-[2-(piperi...) Show SMILES Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(sc2c1)-c1ccc(NCCCl)cc1 Show InChI InChI=1S/C29H31ClN2O3S/c30-14-15-31-22-6-4-21(5-7-22)29-28(26-13-8-23(33)20-27(26)36-29)35-25-11-9-24(10-12-25)34-19-18-32-16-2-1-3-17-32/h4-13,20,31,33H,1-3,14-19H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	35.6	n/a	n/a	n/a	n/a	7.5	22
University of Illinois at Chicago					Assay Description Arzoxifene and its analogues were assayed in the standard ER competitive radioligand binding assay, using full length human recombinant ER-alpha and ...				J Med Chem 50: 2682-92 (2007) Article DOI: 10.1021/jm070079j BindingDB Entry DOI: 10.7270/Q2VQ30Z9
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50283688 (CHEMBL4176291) Show SMILES ONC(=O)c1ccc(CN2C(=O)c3cccc4c(ccc(C2=O)c34)N2CCOCC2)cc1 Show InChI InChI=1S/C24H21N3O5/c28-22(25-31)16-6-4-15(5-7-16)14-27-23(29)18-3-1-2-17-20(26-10-12-32-13-11-26)9-8-19(21(17)18)24(27)30/h1-9,31H,10-14H2,(H,25,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	36	n/a	n/a	n/a	n/a	n/a	n/a
"G. D'Annunzio" University of Chieti-Pescara Curated by ChEMBL					Assay Description Inhibition of human recombinant full-length HDAC1 (1 to 482 residues) expressed in baculovirus using Boc-Lys(acetyl)-AMC as substrate after 30 mins b...				Eur J Med Chem 143: 1543-1552 (2018) Article DOI: 10.1016/j.ejmech.2017.10.022 BindingDB Entry DOI: 10.7270/Q2028V2K
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50491819 (CHEMBL2386908) Show SMILES CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccc(OCc3cn(CCCCCCC(=O)NO)nn3)cc12 |r| Show InChI InChI=1S/C32H36N6O7/c1-3-21-22-13-20(44-17-19-15-37(36-34-19)12-8-6-5-7-9-28(39)35-43)10-11-26(22)33-29-23(21)16-38-27(29)14-25-24(30(38)40)18-45-31(41)32(25,42)4-2/h10-11,13-15,42-43H,3-9,12,16-18H2,1-2H3,(H,35,39)/t32-/m0/s1	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	36	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of HDAC6 in human HeLa cells using Fluor-de-Lys as substrate after 15 mins by fluorescence assay				Bioorg Med Chem Lett 23: 3283-7 (2013) Article DOI: 10.1016/j.bmcl.2013.03.108 BindingDB Entry DOI: 10.7270/Q2B56NN3
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50491817 (CHEMBL2386912) Show SMILES CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(OCc5cn(CCCCCCC(=O)NO)nn5)cc4cc3Cn1c2=O |r| Show InChI InChI=1S/C30H32N6O7/c1-2-30(40)23-13-25-27-19(14-36(25)28(38)22(23)17-43-29(30)39)11-18-12-21(8-9-24(18)31-27)42-16-20-15-35(34-32-20)10-6-4-3-5-7-26(37)33-41/h8-9,11-13,15,40-41H,2-7,10,14,16-17H2,1H3,(H,33,37)/t30-/m0/s1	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	37	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of HDAC1 in human HeLa cells using Fluor-de-Lys as substrate after 15 mins by fluorescence assay				Bioorg Med Chem Lett 23: 3283-7 (2013) Article DOI: 10.1016/j.bmcl.2013.03.108 BindingDB Entry DOI: 10.7270/Q2B56NN3
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM19149 (CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...) Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1 Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	38	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of HDAC1 in human HeLa cells using Fluor-de-Lys as substrate after 15 mins by fluorescence assay				Bioorg Med Chem Lett 23: 3283-7 (2013) Article DOI: 10.1016/j.bmcl.2013.03.108 BindingDB Entry DOI: 10.7270/Q2B56NN3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor (Homo sapiens (Human))	BDBM20607 ((2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethy...) Show SMILES CC\C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 Show InChI InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	39	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Antagonist activity at Gal4 DBD-fused human ERalpha LBD expressed in HEK293T cells assessed as inhibition of estradiol-induced transcriptional activa...				J Med Chem 56: 5782-96 (2013) Article DOI: 10.1021/jm400467w BindingDB Entry DOI: 10.7270/Q2XP77W3
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50491820 (CHEMBL2386907) Show SMILES CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccc(OCc3cn(CCCCCC(=O)NO)nn3)cc12 |r| Show InChI InChI=1S/C31H34N6O7/c1-3-20-21-12-19(43-16-18-14-36(35-33-18)11-7-5-6-8-27(38)34-42)9-10-25(21)32-28-22(20)15-37-26(28)13-24-23(29(37)39)17-44-30(40)31(24,41)4-2/h9-10,12-14,41-42H,3-8,11,15-17H2,1-2H3,(H,34,38)/t31-/m0/s1	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	42	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of HDAC6 in human HeLa cells using Fluor-de-Lys as substrate after 15 mins by fluorescence assay				Bioorg Med Chem Lett 23: 3283-7 (2013) Article DOI: 10.1016/j.bmcl.2013.03.108 BindingDB Entry DOI: 10.7270/Q2B56NN3
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM19149 (CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...) Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1 Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	42	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of human recombinant HDAC1 after 30 mins by fluorescence assay				J Med Chem 56: 5782-96 (2013) Article DOI: 10.1021/jm400467w BindingDB Entry DOI: 10.7270/Q2XP77W3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor beta (Homo sapiens (Human))	BDBM19448 (2-(4-aminophenyl)-3-{4-[2-(piperidin-1-yl)ethoxy]p...) Show SMILES Nc1ccc(cc1)-c1sc2cc(O)ccc2c1Oc1ccc(OCCN2CCCCC2)cc1 Show InChI InChI=1S/C27H28N2O3S/c28-20-6-4-19(5-7-20)27-26(24-13-8-21(30)18-25(24)33-27)32-23-11-9-22(10-12-23)31-17-16-29-14-2-1-3-15-29/h4-13,18,30H,1-3,14-17,28H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	48.6	n/a	n/a	n/a	n/a	7.5	22
University of Illinois at Chicago					Assay Description Arzoxifene and its analogues were assayed in the standard ER competitive radioligand binding assay, using full length human recombinant ER-alpha and ...				J Med Chem 50: 2682-92 (2007) Article DOI: 10.1021/jm070079j BindingDB Entry DOI: 10.7270/Q2VQ30Z9
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50491819 (CHEMBL2386908) Show SMILES CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc2ccc(OCc3cn(CCCCCCC(=O)NO)nn3)cc12 |r| Show InChI InChI=1S/C32H36N6O7/c1-3-21-22-13-20(44-17-19-15-37(36-34-19)12-8-6-5-7-9-28(39)35-43)10-11-26(22)33-29-23(21)16-38-27(29)14-25-24(30(38)40)18-45-31(41)32(25,42)4-2/h10-11,13-15,42-43H,3-9,12,16-18H2,1-2H3,(H,35,39)/t32-/m0/s1	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	50	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of HDAC1 in human HeLa cells using Fluor-de-Lys as substrate after 15 mins by fluorescence assay				Bioorg Med Chem Lett 23: 3283-7 (2013) Article DOI: 10.1016/j.bmcl.2013.03.108 BindingDB Entry DOI: 10.7270/Q2B56NN3
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50433013 (CHEMBL2375928) Show SMILES O=C(CCN1CCCCC1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1 Show InChI InChI=1S/C26H25N5O2/c32-23(11-14-30-12-4-1-5-13-30)27-17-8-9-22-20(16-17)26(33)31-15-10-19-18-6-2-3-7-21(18)28-24(19)25(31)29-22/h2-3,6-10,15-16,28H,1,4-5,11-14H2,(H,27,32)	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	51	n/a	n/a	n/a	n/a	n/a	n/a
Sun Yat-sen University Curated by ChEMBL					Assay Description Inhibition of electric eel acetylcholinesterase using acetylthiocholine as substrate incubated for 15 mins followed by substrate addition measured fo...				Eur J Med Chem 63: 299-312 (2013) Article DOI: 10.1016/j.ejmech.2013.02.014 BindingDB Entry DOI: 10.7270/Q2SQ91RP
					More data for this Ligand-Target Pair

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