Compile Data Set for Download or QSAR

Found 203 hits with Last Name = 'ling' and Initial = 'x'   

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
Aurora kinase B (Homo sapiens (Human))	BDBM50241089 (2-(ethyl(3-(4-(5-(2-(3-fluorophenylamino)-2-oxoeth...) Show SMILES CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)n[nH]3)ncnc2c1)CCOP(O)(O)=O Show InChI InChI=1S/C26H31FN7O6P/c1-2-34(10-12-40-41(36,37)38)9-4-11-39-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(35)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17H,2,4,9-12,15H2,1H3,(H,30,35)(H2,36,37,38)(H2,28,29,31,32,33)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	0.370	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Xuzhou Medical College Curated by ChEMBL					Assay Description Inhibition of aurora B (unknown origin)				Bioorg Med Chem Lett 23: 3523-30 (2013) Article DOI: 10.1016/j.bmcl.2013.04.039 BindingDB Entry DOI: 10.7270/Q26111Q1
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM13534 (CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...) Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1 Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Xuzhou Medical College Curated by ChEMBL					Assay Description Inhibition of aurora A (unknown origin)				Bioorg Med Chem Lett 23: 3523-30 (2013) Article DOI: 10.1016/j.bmcl.2013.04.039 BindingDB Entry DOI: 10.7270/Q26111Q1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aurora kinase C (Homo sapiens (Human))	BDBM13534 (CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...) Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1 Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)	PDB NCI pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	4.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Xuzhou Medical College Curated by ChEMBL					Assay Description Inhibition of aurora C (unknown origin)				Bioorg Med Chem Lett 23: 3523-30 (2013) Article DOI: 10.1016/j.bmcl.2013.04.039 BindingDB Entry DOI: 10.7270/Q26111Q1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aurora kinase B (Homo sapiens (Human))	BDBM13534 (CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...) Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1 Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Xuzhou Medical College Curated by ChEMBL					Assay Description Inhibition of aurora B (unknown origin)				Bioorg Med Chem Lett 23: 3523-30 (2013) Article DOI: 10.1016/j.bmcl.2013.04.039 BindingDB Entry DOI: 10.7270/Q26111Q1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aurora kinase A (Homo sapiens (Human))	BDBM50241089 (2-(ethyl(3-(4-(5-(2-(3-fluorophenylamino)-2-oxoeth...) Show SMILES CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)n[nH]3)ncnc2c1)CCOP(O)(O)=O Show InChI InChI=1S/C26H31FN7O6P/c1-2-34(10-12-40-41(36,37)38)9-4-11-39-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(35)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17H,2,4,9-12,15H2,1H3,(H,30,35)(H2,36,37,38)(H2,28,29,31,32,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	1.37E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Xuzhou Medical College Curated by ChEMBL					Assay Description Inhibition of aurora A (unknown origin)				Bioorg Med Chem Lett 23: 3523-30 (2013) Article DOI: 10.1016/j.bmcl.2013.04.039 BindingDB Entry DOI: 10.7270/Q26111Q1
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM50277545 (4-(9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[...) Show SMILES COc1cc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2OC)ccc1C(O)=O |c:11| Show InChI InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Xuzhou Medical College Curated by ChEMBL					Assay Description Inhibition of aurora A (unknown origin)				Bioorg Med Chem Lett 23: 3523-30 (2013) Article DOI: 10.1016/j.bmcl.2013.04.039 BindingDB Entry DOI: 10.7270/Q26111Q1
					More data for this Ligand-Target Pair				3D Structure (docked)
Aurora kinase B (Homo sapiens (Human))	BDBM50435694 (CHEMBL2392111) Show SMILES CS(=O)(=O)c1nc(Cl)cc(Nc2c[nH]nc2-c2nc3ccc(CN4CCOCC4)cc3[nH]2)n1 Show InChI InChI=1S/C20H21ClN8O3S/c1-33(30,31)20-26-16(21)9-17(27-20)23-15-10-22-28-18(15)19-24-13-3-2-12(8-14(13)25-19)11-29-4-6-32-7-5-29/h2-3,8-10H,4-7,11H2,1H3,(H,22,28)(H,24,25)(H,23,26,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.20	n/a	n/a	n/a	n/a	n/a	n/a
Xuzhou Medical College Curated by ChEMBL					Assay Description Inhibition of aurora B (unknown origin) by HTRF assay				Bioorg Med Chem Lett 23: 3523-30 (2013) Article DOI: 10.1016/j.bmcl.2013.04.039 BindingDB Entry DOI: 10.7270/Q26111Q1
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM50435693 (CHEMBL2392112) Show SMILES Cc1ccc2nc([nH]c2c1)-c1n[nH]cc1Nc1cc(Cl)nc(n1)S(C)(=O)=O Show InChI InChI=1S/C16H14ClN7O2S/c1-8-3-4-9-10(5-8)21-15(20-9)14-11(7-18-24-14)19-13-6-12(17)22-16(23-13)27(2,25)26/h3-7H,1-2H3,(H,18,24)(H,20,21)(H,19,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia 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
Xuzhou Medical College Curated by ChEMBL					Assay Description Inhibition of aurora B (unknown origin) by HTRF assay				Bioorg Med Chem Lett 23: 3523-30 (2013) Article DOI: 10.1016/j.bmcl.2013.04.039 BindingDB Entry DOI: 10.7270/Q26111Q1
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM27087 (3-cyclopropyl-1-{3-[5-(morpholin-4-ylmethyl)-1H-1,...) Show SMILES O=C(NC1CC1)Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 Show InChI InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.70	n/a	n/a	n/a	n/a	n/a	n/a
Xuzhou Medical College Curated by ChEMBL					Assay Description Inhibition of aurora B (unknown origin) by HTRF assay				Bioorg Med Chem Lett 23: 3523-30 (2013) Article DOI: 10.1016/j.bmcl.2013.04.039 BindingDB Entry DOI: 10.7270/Q26111Q1
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM27087 (3-cyclopropyl-1-{3-[5-(morpholin-4-ylmethyl)-1H-1,...) Show SMILES O=C(NC1CC1)Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 Show InChI InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	3.30	n/a	n/a	n/a	n/a	n/a	n/a
Xuzhou Medical College Curated by ChEMBL					Assay Description Inhibition of aurora A (unknown origin) after 1 hr by HTRF assay				Bioorg Med Chem Lett 23: 3523-30 (2013) Article DOI: 10.1016/j.bmcl.2013.04.039 BindingDB Entry DOI: 10.7270/Q26111Q1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50420191 (ACETPHENETIDIN | Acetophenetidin | PHENACETIN) Show SMILES CCOc1ccc(NC(C)=O)cc1 Show InChI InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	4.90	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114512 BindingDB Entry DOI: 10.7270/Q2TH8RR7
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM2483 ((4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluor...) Show SMILES FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1 |r| Show InChI InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114512 BindingDB Entry DOI: 10.7270/Q2TH8RR7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50500233 (CHEMBL3747043) Show SMILES COc1ccc(cc1)-c1nc(NC(=O)NCCCC(=O)NO)cc2c3ccccc3[nH]c12 Show InChI InChI=1S/C23H23N5O4/c1-32-15-10-8-14(9-11-15)21-22-17(16-5-2-3-6-18(16)25-22)13-19(26-21)27-23(30)24-12-4-7-20(29)28-31/h2-3,5-6,8-11,13,25,31H,4,7,12H2,1H3,(H,28,29)(H2,24,26,27,30)	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	26	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of HDAC1 in human HeLa cell nuclear extract using Boc-Lys (Ac)-AMC as substrate after 60 mins by fluorometric analysis				J Med Chem 39: 817-25 (1996) Article DOI: 10.1021/acs.jmedchem.5b01052 BindingDB Entry DOI: 10.7270/Q2028VK9
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM50435694 (CHEMBL2392111) Show SMILES CS(=O)(=O)c1nc(Cl)cc(Nc2c[nH]nc2-c2nc3ccc(CN4CCOCC4)cc3[nH]2)n1 Show InChI InChI=1S/C20H21ClN8O3S/c1-33(30,31)20-26-16(21)9-17(27-20)23-15-10-22-28-18(15)19-24-13-3-2-12(8-14(13)25-19)11-29-4-6-32-7-5-29/h2-3,8-10H,4-7,11H2,1H3,(H,22,28)(H,24,25)(H,23,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	29	n/a	n/a	n/a	n/a	n/a	n/a
Xuzhou Medical College Curated by ChEMBL					Assay Description Inhibition of aurora A (unknown origin) after 1 hr by HTRF assay				Bioorg Med Chem Lett 23: 3523-30 (2013) Article DOI: 10.1016/j.bmcl.2013.04.039 BindingDB Entry DOI: 10.7270/Q26111Q1
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50388686 (CHEMBL74656) Show SMILES CO[C@@H]1CN(CCCOc2ccc(F)cc2)CC[C@@H]1NC(=O)c1cc(Cl)c(N)cc1OC |r| Show InChI InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)/t20-,22+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114512 BindingDB Entry DOI: 10.7270/Q2TH8RR7
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50500233 (CHEMBL3747043) Show SMILES COc1ccc(cc1)-c1nc(NC(=O)NCCCC(=O)NO)cc2c3ccccc3[nH]c12 Show InChI InChI=1S/C23H23N5O4/c1-32-15-10-8-14(9-11-15)21-22-17(16-5-2-3-6-18(16)25-22)13-19(26-21)27-23(30)24-12-4-7-20(29)28-31/h2-3,5-6,8-11,13,25,31H,4,7,12H2,1H3,(H,28,29)(H2,24,26,27,30)	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	34	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of HDAC6 in human HeLa cell nuclear extract using Boc-Lys (Ac)-AMC as substrate after 60 mins by fluorometric analysis				J Med Chem 39: 817-25 (1996) Article DOI: 10.1021/acs.jmedchem.5b01052 BindingDB Entry DOI: 10.7270/Q2028VK9
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50366613 (DEXTROMETHORPHAN) Show SMILES COc1ccc2C[C@H]3[C@H]4CCCC[C@@]4(CCN3C)c2c1 |r,THB:17:16:5.18.6:8| Show InChI InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	41	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114512 BindingDB Entry DOI: 10.7270/Q2TH8RR7
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM50435693 (CHEMBL2392112) Show SMILES Cc1ccc2nc([nH]c2c1)-c1n[nH]cc1Nc1cc(Cl)nc(n1)S(C)(=O)=O Show InChI InChI=1S/C16H14ClN7O2S/c1-8-3-4-9-10(5-8)21-15(20-9)14-11(7-18-24-14)19-13-6-12(17)22-16(23-13)27(2,25)26/h3-7H,1-2H3,(H,18,24)(H,20,21)(H,19,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	45	n/a	n/a	n/a	n/a	n/a	n/a
Xuzhou Medical College Curated by ChEMBL					Assay Description Inhibition of aurora A (unknown origin) after 1 hr by HTRF assay				Bioorg Med Chem Lett 23: 3523-30 (2013) Article DOI: 10.1016/j.bmcl.2013.04.039 BindingDB Entry DOI: 10.7270/Q26111Q1
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM8885 ((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...) Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:18| Show InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank KEGG MMDB PC cid PC sid PDB UniChem Similars	DrugBank Article PubMed	n/a	n/a	47	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114512 BindingDB Entry DOI: 10.7270/Q2TH8RR7
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50500224 (CHEMBL3745788) Show SMILES COc1ccc(cc1)-c1nc(cc2c3ccccc3[nH]c12)C(=O)NCCCC(=O)NO Show InChI InChI=1S/C23H22N4O4/c1-31-15-10-8-14(9-11-15)21-22-17(16-5-2-3-6-18(16)25-22)13-19(26-21)23(29)24-12-4-7-20(28)27-30/h2-3,5-6,8-11,13,25,30H,4,7,12H2,1H3,(H,24,29)(H,27,28)	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	61	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of HDAC6 in human HeLa cell nuclear extract using Boc-Lys (Ac)-AMC as substrate after 60 mins by fluorometric analysis				J Med Chem 39: 817-25 (1996) Article DOI: 10.1021/acs.jmedchem.5b01052 BindingDB Entry DOI: 10.7270/Q2028VK9
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM21363 (12-chloro-9-(2-fluorophenyl)-3-methyl-2,4,8-triaza...) Show SMILES Cc1ncc2CN=C(c3ccccc3F)c3cc(Cl)ccc3-n12 |t:6| Show InChI InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	66	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114512 BindingDB Entry DOI: 10.7270/Q2TH8RR7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aurora kinase A (Homo sapiens (Human))	BDBM50435703 (CHEMBL2392101) Show SMILES Cc1nc(Cl)cc(Nc2c[nH]nc2-c2nc3ccc(CN4CCOCC4)cc3[nH]2)n1 Show InChI InChI=1S/C20H21ClN8O/c1-12-23-17(21)9-18(24-12)25-16-10-22-28-19(16)20-26-14-3-2-13(8-15(14)27-20)11-29-4-6-30-7-5-29/h2-3,8-10H,4-7,11H2,1H3,(H,22,28)(H,26,27)(H,23,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	69	n/a	n/a	n/a	n/a	n/a	n/a
Xuzhou Medical College Curated by ChEMBL					Assay Description Inhibition of aurora A (unknown origin) after 1 hr by HTRF assay				Bioorg Med Chem Lett 23: 3523-30 (2013) Article DOI: 10.1016/j.bmcl.2013.04.039 BindingDB Entry DOI: 10.7270/Q26111Q1
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM50435702 (CHEMBL2392102) Show SMILES CSc1nc(Cl)cc(Nc2c[nH]nc2-c2nc3ccc(CN4CCOCC4)cc3[nH]2)n1 Show InChI InChI=1S/C20H21ClN8OS/c1-31-20-26-16(21)9-17(27-20)23-15-10-22-28-18(15)19-24-13-3-2-12(8-14(13)25-19)11-29-4-6-30-7-5-29/h2-3,8-10H,4-7,11H2,1H3,(H,22,28)(H,24,25)(H,23,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	72	n/a	n/a	n/a	n/a	n/a	n/a
Xuzhou Medical College Curated by ChEMBL					Assay Description Inhibition of aurora A (unknown origin) after 1 hr by HTRF assay				Bioorg Med Chem Lett 23: 3523-30 (2013) Article DOI: 10.1016/j.bmcl.2013.04.039 BindingDB Entry DOI: 10.7270/Q26111Q1
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50598422 (CHEMBL5174000) Show SMILES CC(C)Sc1nc(C(C#N)c2c(F)cccc2Cl)c(C)c(=O)[nH]1 Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	74	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114512 BindingDB Entry DOI: 10.7270/Q2TH8RR7
					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	76	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of HDAC6 in human HeLa cell nuclear extract using Boc-Lys (Ac)-AMC as substrate after 60 mins by fluorometric analysis				J Med Chem 39: 817-25 (1996) Article DOI: 10.1021/acs.jmedchem.5b01052 BindingDB Entry DOI: 10.7270/Q2028VK9
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM50435692 (CHEMBL2392113) Show SMILES CCN(CC)Cc1ccc2nc([nH]c2c1)-c1n[nH]cc1Nc1cc(Cl)nc(n1)S(C)(=O)=O Show InChI InChI=1S/C20H23ClN8O2S/c1-4-29(5-2)11-12-6-7-13-14(8-12)25-19(24-13)18-15(10-22-28-18)23-17-9-16(21)26-20(27-17)32(3,30)31/h6-10H,4-5,11H2,1-3H3,(H,22,28)(H,24,25)(H,23,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	78	n/a	n/a	n/a	n/a	n/a	n/a
Xuzhou Medical College Curated by ChEMBL					Assay Description Inhibition of aurora A (unknown origin) after 1 hr by HTRF assay				Bioorg Med Chem Lett 23: 3523-30 (2013) Article DOI: 10.1016/j.bmcl.2013.04.039 BindingDB Entry DOI: 10.7270/Q26111Q1
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50598396 (CHEMBL5205629) Show SMILES CC(C)Sc1nc(C(C#N)c2ccccc2Cl)c(C)c(=O)[nH]1 Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	79	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114512 BindingDB Entry DOI: 10.7270/Q2TH8RR7
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50598416 (CHEMBL5187988) Show SMILES CC(C)Sc1nc(C(C#N)c2c(F)cccc2F)c(C)c(=O)[nH]1 Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	79	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114512 BindingDB Entry DOI: 10.7270/Q2TH8RR7
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50500235 (CHEMBL3745758) Show SMILES COc1ccc(cc1)-c1nc(NC(=O)NCCCCC(=O)NO)cc2c3ccccc3[nH]c12 Show InChI InChI=1S/C24H25N5O4/c1-33-16-11-9-15(10-12-16)22-23-18(17-6-2-3-7-19(17)26-23)14-20(27-22)28-24(31)25-13-5-4-8-21(30)29-32/h2-3,6-7,9-12,14,26,32H,4-5,8,13H2,1H3,(H,29,30)(H2,25,27,28,31)	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	79	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of HDAC1 in human HeLa cell nuclear extract using Boc-Lys (Ac)-AMC as substrate after 60 mins by fluorometric analysis				J Med Chem 39: 817-25 (1996) Article DOI: 10.1021/acs.jmedchem.5b01052 BindingDB Entry DOI: 10.7270/Q2028VK9
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM50435696 (CHEMBL2392109) Show SMILES CCN(CC)Cc1ccc2nc([nH]c2c1)-c1n[nH]cc1Nc1cc(Cl)nc(SC)n1 Show InChI InChI=1S/C20H23ClN8S/c1-4-29(5-2)11-12-6-7-13-14(8-12)25-19(24-13)18-15(10-22-28-18)23-17-9-16(21)26-20(27-17)30-3/h6-10H,4-5,11H2,1-3H3,(H,22,28)(H,24,25)(H,23,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	86	n/a	n/a	n/a	n/a	n/a	n/a
Xuzhou Medical College Curated by ChEMBL					Assay Description Inhibition of aurora A (unknown origin) after 1 hr by HTRF assay				Bioorg Med Chem Lett 23: 3523-30 (2013) Article DOI: 10.1016/j.bmcl.2013.04.039 BindingDB Entry DOI: 10.7270/Q26111Q1
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM50435699 (CHEMBL2392105) Show SMILES Cc1ccc2nc([nH]c2c1)-c1n[nH]cc1Nc1cc(Cl)nc(C)n1 Show InChI InChI=1S/C16H14ClN7/c1-8-3-4-10-11(5-8)23-16(22-10)15-12(7-18-24-15)21-14-6-13(17)19-9(2)20-14/h3-7H,1-2H3,(H,18,24)(H,22,23)(H,19,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	91	n/a	n/a	n/a	n/a	n/a	n/a
Xuzhou Medical College Curated by ChEMBL					Assay Description Inhibition of aurora A (unknown origin) after 1 hr by HTRF assay				Bioorg Med Chem Lett 23: 3523-30 (2013) Article DOI: 10.1016/j.bmcl.2013.04.039 BindingDB Entry DOI: 10.7270/Q26111Q1
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM50435703 (CHEMBL2392101) Show SMILES Cc1nc(Cl)cc(Nc2c[nH]nc2-c2nc3ccc(CN4CCOCC4)cc3[nH]2)n1 Show InChI InChI=1S/C20H21ClN8O/c1-12-23-17(21)9-18(24-12)25-16-10-22-28-19(16)20-26-14-3-2-13(8-15(14)27-20)11-29-4-6-30-7-5-29/h2-3,8-10H,4-7,11H2,1H3,(H,22,28)(H,26,27)(H,23,24,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	92	n/a	n/a	n/a	n/a	n/a	n/a
Xuzhou Medical College Curated by ChEMBL					Assay Description Inhibition of aurora B (unknown origin) by HTRF assay				Bioorg Med Chem Lett 23: 3523-30 (2013) Article DOI: 10.1016/j.bmcl.2013.04.039 BindingDB Entry DOI: 10.7270/Q26111Q1
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50500235 (CHEMBL3745758) Show SMILES COc1ccc(cc1)-c1nc(NC(=O)NCCCCC(=O)NO)cc2c3ccccc3[nH]c12 Show InChI InChI=1S/C24H25N5O4/c1-33-16-11-9-15(10-12-16)22-23-18(17-6-2-3-7-19(17)26-23)14-20(27-22)28-24(31)25-13-5-4-8-21(30)29-32/h2-3,6-7,9-12,14,26,32H,4-5,8,13H2,1H3,(H,29,30)(H2,25,27,28,31)	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
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of HDAC6 in human HeLa cell nuclear extract using Boc-Lys (Ac)-AMC as substrate after 60 mins by fluorometric analysis				J Med Chem 39: 817-25 (1996) Article DOI: 10.1021/acs.jmedchem.5b01052 BindingDB Entry DOI: 10.7270/Q2028VK9
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM50435696 (CHEMBL2392109) Show SMILES CCN(CC)Cc1ccc2nc([nH]c2c1)-c1n[nH]cc1Nc1cc(Cl)nc(SC)n1 Show InChI InChI=1S/C20H23ClN8S/c1-4-29(5-2)11-12-6-7-13-14(8-12)25-19(24-13)18-15(10-22-28-18)23-17-9-16(21)26-20(27-17)30-3/h6-10H,4-5,11H2,1-3H3,(H,22,28)(H,24,25)(H,23,26,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	99	n/a	n/a	n/a	n/a	n/a	n/a
Xuzhou Medical College Curated by ChEMBL					Assay Description Inhibition of aurora B (unknown origin) by HTRF assay				Bioorg Med Chem Lett 23: 3523-30 (2013) Article DOI: 10.1016/j.bmcl.2013.04.039 BindingDB Entry DOI: 10.7270/Q26111Q1
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50598402 (CHEMBL5197703) Show SMILES CC(C)Sc1nc(C(C#N)c2ccccc2F)c(C)c(=O)[nH]1 Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	99	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114512 BindingDB Entry DOI: 10.7270/Q2TH8RR7
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50500232 (CHEMBL3746015) Show SMILES COc1ccc(cc1)-c1nc(NC(=O)NCCC(=O)NO)cc2c3ccccc3[nH]c12 Show InChI InChI=1S/C22H21N5O4/c1-31-14-8-6-13(7-9-14)20-21-16(15-4-2-3-5-17(15)24-21)12-18(25-20)26-22(29)23-11-10-19(28)27-30/h2-9,12,24,30H,10-11H2,1H3,(H,27,28)(H2,23,25,26,29)	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	110	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of HDAC1 in human HeLa cell nuclear extract using Boc-Lys (Ac)-AMC as substrate after 60 mins by fluorometric analysis				J Med Chem 39: 817-25 (1996) Article DOI: 10.1021/acs.jmedchem.5b01052 BindingDB Entry DOI: 10.7270/Q2028VK9
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM50435700 (CHEMBL2392104) Show SMILES Clc1cc(Nc2c[nH]nc2-c2nc3ccc(CN4CCCCC4)cc3[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1 Show InChI InChI=1S/C30H30ClN9OS/c31-25-15-26(38-30(37-25)42-21-9-7-20(8-10-21)33-29(41)19-5-6-19)34-24-16-32-39-27(24)28-35-22-11-4-18(14-23(22)36-28)17-40-12-2-1-3-13-40/h4,7-11,14-16,19H,1-3,5-6,12-13,17H2,(H,32,39)(H,33,41)(H,35,36)(H,34,37,38)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	125	n/a	n/a	n/a	n/a	n/a	n/a
Xuzhou Medical College Curated by ChEMBL					Assay Description Inhibition of aurora A (unknown origin) after 1 hr by HTRF assay				Bioorg Med Chem Lett 23: 3523-30 (2013) Article DOI: 10.1016/j.bmcl.2013.04.039 BindingDB Entry DOI: 10.7270/Q26111Q1
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50500224 (CHEMBL3745788) Show SMILES COc1ccc(cc1)-c1nc(cc2c3ccccc3[nH]c12)C(=O)NCCCC(=O)NO Show InChI InChI=1S/C23H22N4O4/c1-31-15-10-8-14(9-11-15)21-22-17(16-5-2-3-6-18(16)25-22)13-19(26-21)23(29)24-12-4-7-20(28)27-30/h2-3,5-6,8-11,13,25,30H,4,7,12H2,1H3,(H,24,29)(H,27,28)	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	130	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of HDAC1 in human HeLa cell nuclear extract using Boc-Lys (Ac)-AMC as substrate after 60 mins by fluorometric analysis				J Med Chem 39: 817-25 (1996) Article DOI: 10.1021/acs.jmedchem.5b01052 BindingDB Entry DOI: 10.7270/Q2028VK9
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM50435699 (CHEMBL2392105) Show SMILES Cc1ccc2nc([nH]c2c1)-c1n[nH]cc1Nc1cc(Cl)nc(C)n1 Show InChI InChI=1S/C16H14ClN7/c1-8-3-4-10-11(5-8)23-16(22-10)15-12(7-18-24-15)21-14-6-13(17)19-9(2)20-14/h3-7H,1-2H3,(H,18,24)(H,22,23)(H,19,20,21)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	139	n/a	n/a	n/a	n/a	n/a	n/a
Xuzhou Medical College Curated by ChEMBL					Assay Description Inhibition of aurora B (unknown origin) by HTRF assay				Bioorg Med Chem Lett 23: 3523-30 (2013) Article DOI: 10.1016/j.bmcl.2013.04.039 BindingDB Entry DOI: 10.7270/Q26111Q1
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM50435702 (CHEMBL2392102) Show SMILES CSc1nc(Cl)cc(Nc2c[nH]nc2-c2nc3ccc(CN4CCOCC4)cc3[nH]2)n1 Show InChI InChI=1S/C20H21ClN8OS/c1-31-20-26-16(21)9-17(27-20)23-15-10-22-28-18(15)19-24-13-3-2-12(8-14(13)25-19)11-29-4-6-30-7-5-29/h2-3,8-10H,4-7,11H2,1H3,(H,22,28)(H,24,25)(H,23,26,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	144	n/a	n/a	n/a	n/a	n/a	n/a
Xuzhou Medical College Curated by ChEMBL					Assay Description Inhibition of aurora B (unknown origin) by HTRF assay				Bioorg Med Chem Lett 23: 3523-30 (2013) Article DOI: 10.1016/j.bmcl.2013.04.039 BindingDB Entry DOI: 10.7270/Q26111Q1
					More data for this Ligand-Target Pair
Histone deacetylase 6 (Homo sapiens (Human))	BDBM50500234 (CHEMBL3747076) Show SMILES COc1ccc(cc1)-c1nc(NC(=O)NCCCC(=O)NO)cc2c3ccccc3n(C)c12 Show InChI InChI=1S/C24H25N5O4/c1-29-19-7-4-3-6-17(19)18-14-20(27-24(31)25-13-5-8-21(30)28-32)26-22(23(18)29)15-9-11-16(33-2)12-10-15/h3-4,6-7,9-12,14,32H,5,8,13H2,1-2H3,(H,28,30)(H2,25,26,27,31)	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	150	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of HDAC6 in human HeLa cell nuclear extract using Boc-Lys (Ac)-AMC as substrate after 60 mins by fluorometric analysis				J Med Chem 39: 817-25 (1996) Article DOI: 10.1021/acs.jmedchem.5b01052 BindingDB Entry DOI: 10.7270/Q2028VK9
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50598408 (CHEMBL5180920) Show SMILES COc1ccccc1C(C#N)c1nc(SC(C)C)[nH]c(=O)c1C Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	158	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114512 BindingDB Entry DOI: 10.7270/Q2TH8RR7
					More data for this Ligand-Target Pair
Histone deacetylase 8 (Homo sapiens (Human))	BDBM50500233 (CHEMBL3747043) Show SMILES COc1ccc(cc1)-c1nc(NC(=O)NCCCC(=O)NO)cc2c3ccccc3[nH]c12 Show InChI InChI=1S/C23H23N5O4/c1-32-15-10-8-14(9-11-15)21-22-17(16-5-2-3-6-18(16)25-22)13-19(26-21)27-23(30)24-12-4-7-20(29)28-31/h2-3,5-6,8-11,13,25,31H,4,7,12H2,1H3,(H,28,29)(H2,24,26,27,30)	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	160	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of HDAC8 in human HeLa cell nuclear extract using Boc-Lys (Ac)-AMC as substrate after 60 mins by fluorometric analysis				J Med Chem 39: 817-25 (1996) Article DOI: 10.1021/acs.jmedchem.5b01052 BindingDB Entry DOI: 10.7270/Q2028VK9
					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	190	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of HDAC1 in human HeLa cell nuclear extract using Boc-Lys (Ac)-AMC as substrate after 60 mins by fluorometric analysis				J Med Chem 39: 817-25 (1996) Article DOI: 10.1021/acs.jmedchem.5b01052 BindingDB Entry DOI: 10.7270/Q2028VK9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aurora kinase B (Homo sapiens (Human))	BDBM50435700 (CHEMBL2392104) Show SMILES Clc1cc(Nc2c[nH]nc2-c2nc3ccc(CN4CCCCC4)cc3[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1 Show InChI InChI=1S/C30H30ClN9OS/c31-25-15-26(38-30(37-25)42-21-9-7-20(8-10-21)33-29(41)19-5-6-19)34-24-16-32-39-27(24)28-35-22-11-4-18(14-23(22)36-28)17-40-12-2-1-3-13-40/h4,7-11,14-16,19H,1-3,5-6,12-13,17H2,(H,32,39)(H,33,41)(H,35,36)(H,34,37,38)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	191	n/a	n/a	n/a	n/a	n/a	n/a
Xuzhou Medical College Curated by ChEMBL					Assay Description Inhibition of aurora B (unknown origin) by HTRF assay				Bioorg Med Chem Lett 23: 3523-30 (2013) Article DOI: 10.1016/j.bmcl.2013.04.039 BindingDB Entry DOI: 10.7270/Q26111Q1
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50598399 (CHEMBL5190637) Show SMILES CC(C)Sc1nc(C(C#N)c2ccccc2Br)c(C)c(=O)[nH]1 Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	198	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114512 BindingDB Entry DOI: 10.7270/Q2TH8RR7
					More data for this Ligand-Target Pair
Histone deacetylase 8 (Homo sapiens (Human))	BDBM50500235 (CHEMBL3745758) Show SMILES COc1ccc(cc1)-c1nc(NC(=O)NCCCCC(=O)NO)cc2c3ccccc3[nH]c12 Show InChI InChI=1S/C24H25N5O4/c1-33-16-11-9-15(10-12-16)22-23-18(17-6-2-3-7-19(17)26-23)14-20(27-22)28-24(31)25-13-5-4-8-21(30)29-32/h2-3,6-7,9-12,14,26,32H,4-5,8,13H2,1H3,(H,29,30)(H2,25,27,28,31)	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	200	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of HDAC8 in human HeLa cell nuclear extract using Boc-Lys (Ac)-AMC as substrate after 60 mins by fluorometric analysis				J Med Chem 39: 817-25 (1996) Article DOI: 10.1021/acs.jmedchem.5b01052 BindingDB Entry DOI: 10.7270/Q2028VK9
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM50435701 (CHEMBL2392103) Show SMILES Clc1cc(Nc2c[nH]nc2-c2nc3ccc(CN4CCOCC4)cc3[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1 Show InChI InChI=1S/C29H28ClN9O2S/c30-24-14-25(37-29(36-24)42-20-6-4-19(5-7-20)32-28(40)18-2-3-18)33-23-15-31-38-26(23)27-34-21-8-1-17(13-22(21)35-27)16-39-9-11-41-12-10-39/h1,4-8,13-15,18H,2-3,9-12,16H2,(H,31,38)(H,32,40)(H,34,35)(H,33,36,37)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	215	n/a	n/a	n/a	n/a	n/a	n/a
Xuzhou Medical College Curated by ChEMBL					Assay Description Inhibition of aurora A (unknown origin) after 1 hr by HTRF assay				Bioorg Med Chem Lett 23: 3523-30 (2013) Article DOI: 10.1016/j.bmcl.2013.04.039 BindingDB Entry DOI: 10.7270/Q26111Q1
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50598421 (CHEMBL5188407) Show SMILES CC(C)Sc1nc(C(C#N)c2cc(C)cc(C)c2)c(C)c(=O)[nH]1 Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	226	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114512 BindingDB Entry DOI: 10.7270/Q2TH8RR7
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM50435698 (CHEMBL2392106) Show SMILES CSc1nc(Cl)cc(Nc2c[nH]nc2-c2nc3ccc(C)cc3[nH]2)n1 Show InChI InChI=1S/C16H14ClN7S/c1-8-3-4-9-10(5-8)21-15(20-9)14-11(7-18-24-14)19-13-6-12(17)22-16(23-13)25-2/h3-7H,1-2H3,(H,18,24)(H,20,21)(H,19,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	231	n/a	n/a	n/a	n/a	n/a	n/a
Xuzhou Medical College Curated by ChEMBL					Assay Description Inhibition of aurora B (unknown origin) by HTRF assay				Bioorg Med Chem Lett 23: 3523-30 (2013) Article DOI: 10.1016/j.bmcl.2013.04.039 BindingDB Entry DOI: 10.7270/Q26111Q1
					More data for this Ligand-Target Pair

Displayed 1 to 50 (of 203 total )  |  Next  |  Last  >>

Jump to: