Compile Data Set for Download or QSAR

Found 1339 hits with Last Name = 'mao' and Initial = 'f'   

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 (Mus musculus (mouse))	BDBM50585443 (CHEMBL5082250) Show SMILES O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc(cc1)N1CCN(CCCCc2c[nH]c3ccc(cc23)C#N)CC1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of mouse AChE assessed as inhibition constant using acetylthiocholine iodide as substrate measured every 2 mins by lineweaver-burk plot an...				Citation and Details Article DOI: 10.1016/j.ejmech.2021.114045 BindingDB Entry DOI: 10.7270/Q29K4G4C
					More data for this Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (Homo sapiens (Human))	BDBM50237390 (CHEMBL4099635) Show SMILES S=C(SSC(=S)N1CCCOCC1)N1CCCOCC1 Show InChI InChI=1S/C12H20N2O2S4/c17-11(13-3-1-7-15-9-5-13)19-20-12(18)14-4-2-8-16-10-6-14/h1-10H2	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	109	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 m...				J Med Chem 60: 2227-2244 (2017) Article DOI: 10.1021/acs.jmedchem.6b01245 BindingDB Entry DOI: 10.7270/Q2RN3B3M
					More data for this Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (Homo sapiens (Human))	BDBM50236039 (CHEMBL4092859) Show SMILES COC[C@@H]1COCCN1C(=S)SSC(=S)N1CCOC[C@H]1COC |r| Show InChI InChI=1S/C14H24N2O4S4/c1-17-7-11-9-19-5-3-15(11)13(21)23-24-14(22)16-4-6-20-10-12(16)8-18-2/h11-12H,3-10H2,1-2H3/t11-,12-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 m...				J Med Chem 60: 2227-2244 (2017) Article DOI: 10.1021/acs.jmedchem.6b01245 BindingDB Entry DOI: 10.7270/Q2RN3B3M
					More data for this Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (Homo sapiens (Human))	BDBM50237411 (CHEMBL4081635) Show SMILES COC[C@H]1COCCN1C(=S)SSC(=S)N1CCOC[C@@H]1COC |r| Show InChI InChI=1S/C14H24N2O4S4/c1-17-7-11-9-19-5-3-15(11)13(21)23-24-14(22)16-4-6-20-10-12(16)8-18-2/h11-12H,3-10H2,1-2H3/t11-,12-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 m...				J Med Chem 60: 2227-2244 (2017) Article DOI: 10.1021/acs.jmedchem.6b01245 BindingDB Entry DOI: 10.7270/Q2RN3B3M
					More data for this Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (Homo sapiens (Human))	BDBM50414944 (CHEMBL121556 | NSC-402538) Show SMILES S=C(SSC(=S)N1CCOCC1)N1CCOCC1 Show InChI InChI=1S/C10H16N2O2S4/c15-9(11-1-5-13-6-2-11)17-18-10(16)12-3-7-14-8-4-12/h1-8H2	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem	Article PubMed	176	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of PDK2 (unknown origin) using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA				J Med Chem 60: 2227-2244 (2017) Article DOI: 10.1021/acs.jmedchem.6b01245 BindingDB Entry DOI: 10.7270/Q2RN3B3M
					More data for this Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (Homo sapiens (Human))	BDBM50414944 (CHEMBL121556 | NSC-402538) Show SMILES S=C(SSC(=S)N1CCOCC1)N1CCOCC1 Show InChI InChI=1S/C10H16N2O2S4/c15-9(11-1-5-13-6-2-11)17-18-10(16)12-3-7-14-8-4-12/h1-8H2	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem	Article PubMed	462	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 m...				J Med Chem 60: 2227-2244 (2017) Article DOI: 10.1021/acs.jmedchem.6b01245 BindingDB Entry DOI: 10.7270/Q2RN3B3M
					More data for this Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (Homo sapiens (Human))	BDBM50236039 (CHEMBL4092859) Show SMILES COC[C@@H]1COCCN1C(=S)SSC(=S)N1CCOC[C@H]1COC |r| Show InChI InChI=1S/C14H24N2O4S4/c1-17-7-11-9-19-5-3-15(11)13(21)23-24-14(22)16-4-6-20-10-12(16)8-18-2/h11-12H,3-10H2,1-2H3/t11-,12-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	702	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of PDK2 (unknown origin) using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA				J Med Chem 60: 2227-2244 (2017) Article DOI: 10.1021/acs.jmedchem.6b01245 BindingDB Entry DOI: 10.7270/Q2RN3B3M
					More data for this Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (Homo sapiens (Human))	BDBM50237381 (CHEMBL4081482) Show SMILES OC1CN(C1)C(=S)SSC(=S)N1CC(O)C1 Show InChI InChI=1S/C8H12N2O2S4/c11-5-1-9(2-5)7(13)15-16-8(14)10-3-6(12)4-10/h5-6,11-12H,1-4H2	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem	Article PubMed	872	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China University of Science and Technology Curated by ChEMBL					Assay Description Agonist activity against human melanocortin receptor hMC31R measured as percent cAMP accumulation at the concentration of 50 uM				J Med Chem 60: 2227-2244 (2017) Article DOI: 10.1021/acs.jmedchem.6b01245 BindingDB Entry DOI: 10.7270/Q2RN3B3M
					More data for this Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (Homo sapiens (Human))	BDBM50237390 (CHEMBL4099635) Show SMILES S=C(SSC(=S)N1CCCOCC1)N1CCCOCC1 Show InChI InChI=1S/C12H20N2O2S4/c17-11(13-3-1-7-15-9-5-13)19-20-12(18)14-4-2-8-16-10-6-14/h1-10H2	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	1.27E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of PDK2 (unknown origin) using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA				J Med Chem 60: 2227-2244 (2017) Article DOI: 10.1021/acs.jmedchem.6b01245 BindingDB Entry DOI: 10.7270/Q2RN3B3M
					More data for this Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (Homo sapiens (Human))	BDBM50237412 (CHEMBL4090859) Show SMILES C1CCc2nc(SSc3nc4CCCCCc4s3)sc2CC1 Show InChI InChI=1S/C16H20N2S4/c1-3-7-11-13(9-5-1)19-15(17-11)21-22-16-18-12-8-4-2-6-10-14(12)20-16/h1-10H2	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 m...				J Med Chem 60: 2227-2244 (2017) Article DOI: 10.1021/acs.jmedchem.6b01245 BindingDB Entry DOI: 10.7270/Q2RN3B3M
					More data for this Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial (Homo sapiens (Human))	BDBM50414944 (CHEMBL121556 | NSC-402538) Show SMILES S=C(SSC(=S)N1CCOCC1)N1CCOCC1 Show InChI InChI=1S/C10H16N2O2S4/c15-9(11-1-5-13-6-2-11)17-18-10(16)12-3-7-14-8-4-12/h1-8H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem	Article PubMed	2.85E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of PDK3 (unknown origin) using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA				J Med Chem 60: 2227-2244 (2017) Article DOI: 10.1021/acs.jmedchem.6b01245 BindingDB Entry DOI: 10.7270/Q2RN3B3M
					More data for this Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial (Homo sapiens (Human))	BDBM50236039 (CHEMBL4092859) Show SMILES COC[C@@H]1COCCN1C(=S)SSC(=S)N1CCOC[C@H]1COC |r| Show InChI InChI=1S/C14H24N2O4S4/c1-17-7-11-9-19-5-3-15(11)13(21)23-24-14(22)16-4-6-20-10-12(16)8-18-2/h11-12H,3-10H2,1-2H3/t11-,12-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	2.98E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of PDK3 (unknown origin) using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA				J Med Chem 60: 2227-2244 (2017) Article DOI: 10.1021/acs.jmedchem.6b01245 BindingDB Entry DOI: 10.7270/Q2RN3B3M
					More data for this Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (Homo sapiens (Human))	BDBM50237379 (CHEMBL4070900) Show SMILES S=C(SSC(=S)N1CCOc2ccccc12)N1CCOc2ccccc12 Show InChI InChI=1S/C18H16N2O2S4/c23-17(19-9-11-21-15-7-3-1-5-13(15)19)25-26-18(24)20-10-12-22-16-8-4-2-6-14(16)20/h1-8H,9-12H2	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	3.34E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 m...				J Med Chem 60: 2227-2244 (2017) Article DOI: 10.1021/acs.jmedchem.6b01245 BindingDB Entry DOI: 10.7270/Q2RN3B3M
					More data for this Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (Homo sapiens (Human))	BDBM50236192 (CHEMBL4098129) Show SMILES S(Sc1nccs1)c1nccs1 Show InChI InChI=1S/C6H4N2S4/c1-3-9-5(7-1)11-12-6-8-2-4-10-6/h1-4H	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	3.73E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 m...				J Med Chem 60: 2227-2244 (2017) Article DOI: 10.1021/acs.jmedchem.6b01245 BindingDB Entry DOI: 10.7270/Q2RN3B3M
					More data for this Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (Homo sapiens (Human))	BDBM50237394 (CHEMBL4059513) Show SMILES OC[C@@H]1COCCN1C(=S)SSC(=S)N1CCOC[C@H]1CO |r| Show InChI InChI=1S/C12H20N2O4S4/c15-5-9-7-17-3-1-13(9)11(19)21-22-12(20)14-2-4-18-8-10(14)6-16/h9-10,15-16H,1-8H2/t9-,10-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	4.02E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 m...				J Med Chem 60: 2227-2244 (2017) Article DOI: 10.1021/acs.jmedchem.6b01245 BindingDB Entry DOI: 10.7270/Q2RN3B3M
					More data for this Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial (Homo sapiens (Human))	BDBM50237390 (CHEMBL4099635) Show SMILES S=C(SSC(=S)N1CCCOCC1)N1CCCOCC1 Show InChI InChI=1S/C12H20N2O2S4/c17-11(13-3-1-7-15-9-5-13)19-20-12(18)14-4-2-8-16-10-6-14/h1-10H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	7.76E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of PDK3 (unknown origin) using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA				J Med Chem 60: 2227-2244 (2017) Article DOI: 10.1021/acs.jmedchem.6b01245 BindingDB Entry DOI: 10.7270/Q2RN3B3M
					More data for this Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (Homo sapiens (Human))	BDBM50237382 (CHEMBL4073795) Show SMILES S=C(SSC(=S)N1CCOC(COc2cccc3ccccc23)C1)N1CCOC(COc2cccc3ccccc23)C1 Show InChI InChI=1S/C32H32N2O4S4/c39-31(33-15-17-35-25(19-33)21-37-29-13-5-9-23-7-1-3-11-27(23)29)41-42-32(40)34-16-18-36-26(20-34)22-38-30-14-6-10-24-8-2-4-12-28(24)30/h1-14,25-26H,15-22H2	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	2.25E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
East China University of Science and Technology Curated by ChEMBL					Assay Description Agonist activity against human melanocortin receptor hMC4R				J Med Chem 60: 2227-2244 (2017) Article DOI: 10.1021/acs.jmedchem.6b01245 BindingDB Entry DOI: 10.7270/Q2RN3B3M
					More data for this Ligand-Target Pair
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (Staphylococcus aureus (strain Newman))	BDBM50465164 (CHEMBL4288408) Show SMILES Cl.CN(C\C=C\C=C\c1ccc(cc1)C(F)(F)F)Cc1ccc2OCCOc2c1 Show InChI InChI=1S/C22H22F3NO2/c1-26(16-18-8-11-20-21(15-18)28-14-13-27-20)12-4-2-3-5-17-6-9-19(10-7-17)22(23,24)25/h2-11,15H,12-14,16H2,1H3/b4-2+,5-3+	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<0.100	n/a	n/a	n/a	n/a	n/a	n/a
East China University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of CrtN in vancomycin-intermediate Staphylococcus aureus Mu50 assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophoto...				ACS Med Chem Lett 9: 233-237 (2018) Article DOI: 10.1021/acsmedchemlett.7b00501 BindingDB Entry DOI: 10.7270/Q2V127GN
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM8963 (CHEMBL32823 | Homodimeric Tacrine Analog 3b | N-[7...) Show SMILES C(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C33H40N4/c1(2-12-22-34-32-24-14-4-8-18-28(24)36-29-19-9-5-15-25(29)32)3-13-23-35-33-26-16-6-10-20-30(26)37-31-21-11-7-17-27(31)33/h4,6,8,10,14,16,18,20H,1-3,5,7,9,11-13,15,17,19,21-23H2,(H,34,36)(H,35,37)	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	0.170	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 AChE using acetylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method				Bioorg Med Chem Lett 23: 6737-42 (2013) Article DOI: 10.1016/j.bmcl.2013.10.034 BindingDB Entry DOI: 10.7270/Q2WQ058K
					More data for this Ligand-Target Pair
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (Staphylococcus aureus (strain Newman))	BDBM50241355 (CHEMBL4075121) Show SMILES Cl.CN(C\C=C\c1ccc(cc1)-c1ccccc1)Cc1ccc2OCCc2c1 Show InChI InChI=1S/C25H25NO/c1-26(19-21-11-14-25-24(18-21)15-17-27-25)16-5-6-20-9-12-23(13-10-20)22-7-3-2-4-8-22/h2-14,18H,15-17,19H2,1H3/b6-5+	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.330	n/a	n/a	n/a	n/a	n/a	n/a
East China University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of CrtN in Staphylococcus aureus Mu50 assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis				J Med Chem 60: 8145-8159 (2017) Article DOI: 10.1021/acs.jmedchem.7b00949 BindingDB Entry DOI: 10.7270/Q2445PNX
					More data for this Ligand-Target Pair
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (Staphylococcus aureus (strain Newman))	BDBM50241304 (CHEMBL4077944) Show SMILES Cl.CN(C\C=C\C=C\c1ccc(cc1)-c1ccccc1)Cc1ccc2CCCOc2c1 Show InChI InChI=1S/C28H29NO/c1-29(22-24-15-18-27-12-8-20-30-28(27)21-24)19-7-3-4-9-23-13-16-26(17-14-23)25-10-5-2-6-11-25/h2-7,9-11,13-18,21H,8,12,19-20,22H2,1H3/b7-3+,9-4+	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.360	n/a	n/a	n/a	n/a	n/a	n/a
East China University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of CrtN in Staphylococcus aureus Mu50 assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis				J Med Chem 60: 8145-8159 (2017) Article DOI: 10.1021/acs.jmedchem.7b00949 BindingDB Entry DOI: 10.7270/Q2445PNX
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM50035483 (5-Chloro-N*6*-(2,5-dimethoxy-benzyl)-quinazoline-2...) Show SMILES COc1ccc(OC)c(CNc2ccc3nc(N)nc(N)c3c2Cl)c1 Show InChI InChI=1S/C17H18ClN5O2/c1-24-10-3-6-13(25-2)9(7-10)8-21-12-5-4-11-14(15(12)18)16(19)23-17(20)22-11/h3-7,21H,8H2,1-2H3,(H4,19,20,22,23)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	0.390	n/a	n/a	n/a	n/a	n/a	n/a
East China University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of Plasmodium falciparum DHFR				Bioorg Med Chem 25: 6467-6478 (2017) Article DOI: 10.1016/j.bmc.2017.10.017 BindingDB Entry DOI: 10.7270/Q2D50QJX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50151982 (5-{4-[4-(5-Cyano-1H-indol-3-yl)-butyl]-piperazin-1...) Show SMILES NC(=O)c1cc2cc(ccc2o1)N1CCN(CCCCc2c[nH]c3ccc(cc23)C#N)CC1 Show InChI InChI=1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of SERT (unknown origin) in HEK293 cells assessed as inhibition of 5-HT reuptake by spectrophotometric analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2021.114045 BindingDB Entry DOI: 10.7270/Q29K4G4C
					More data for this Ligand-Target Pair				3D Structure (crystal)
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (Staphylococcus aureus (strain Newman))	BDBM50465160 (CHEMBL4284707) Show SMILES Cl.CN(C\C=C\C=C\C=C\c1ccc(cc1)C(F)(F)F)Cc1ccc2OCCOc2c1 Show InChI InChI=1S/C24H24F3NO2/c1-28(18-20-10-13-22-23(17-20)30-16-15-29-22)14-6-4-2-3-5-7-19-8-11-21(12-9-19)24(25,26)27/h2-13,17H,14-16,18H2,1H3/b3-2+,6-4+,7-5+	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
East China University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of CrtN in linezolid-resistant Staphylococcus aureus NRS271 assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotome...				ACS Med Chem Lett 9: 233-237 (2018) Article DOI: 10.1021/acsmedchemlett.7b00501 BindingDB Entry DOI: 10.7270/Q2V127GN
					More data for this Ligand-Target Pair
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (Staphylococcus aureus (strain Newman))	BDBM50177022 (CHEMBL3814424) Show SMILES Cl.CN(C\C=C\c1ccc(cc1)C(F)(F)F)Cc1cccc2ccoc12 Show InChI InChI=1S/C20H18F3NO.ClH/c1-24(14-17-6-2-5-16-11-13-25-19(16)17)12-3-4-15-7-9-18(10-8-15)20(21,22)23;/h2-11,13H,12,14H2,1H3;1H/b4-3+;	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
East China University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of CrtN in methicillin-resistant Staphylococcus aureus Mu50 assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotome...				J Med Chem 61: 224-250 (2018) Article DOI: 10.1021/acs.jmedchem.7b01300 BindingDB Entry DOI: 10.7270/Q289189X
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50151982 (5-{4-[4-(5-Cyano-1H-indol-3-yl)-butyl]-piperazin-1...) Show SMILES NC(=O)c1cc2cc(ccc2o1)N1CCN(CCCCc2c[nH]c3ccc(cc23)C#N)CC1 Show InChI InChI=1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
East China University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of SERT (unknown origin) expressed in HEK293 cells assessed as reduction in 5-HT uptake incubated for 30 mins				Bioorg Med Chem 26: 3117-3125 (2018) Article DOI: 10.1016/j.bmc.2018.04.037 BindingDB Entry DOI: 10.7270/Q28P631Z
					More data for this Ligand-Target Pair				3D Structure (crystal)
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (Staphylococcus aureus (strain Newman))	BDBM50247169 (CHEMBL4101749) Show SMILES Cl.CN(C\C=C\c1ccc(cc1)-c1ccccc1)Cc1cccc2cc[nH]c12 Show InChI InChI=1S/C25H24N2/c1-27(19-24-11-5-10-23-16-17-26-25(23)24)18-6-7-20-12-14-22(15-13-20)21-8-3-2-4-9-21/h2-17,26H,18-19H2,1H3/b7-6+	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
East China University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of CrtN in methicillin-resistant Staphylococcus aureus Mu50 assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotome...				J Med Chem 61: 224-250 (2018) Article DOI: 10.1021/acs.jmedchem.7b01300 BindingDB Entry DOI: 10.7270/Q289189X
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50105327 (JNJ-26481585 | Quisinostat) Show SMILES Cn1cc(CNCC2CCN(CC2)c2ncc(cn2)C(=O)NO)c2ccccc12 Show InChI InChI=1S/C21H26N6O2/c1-26-14-17(18-4-2-3-5-19(18)26)11-22-10-15-6-8-27(9-7-15)21-23-12-16(13-24-21)20(28)25-29/h2-5,12-15,22,29H,6-11H2,1H3,(H,25,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	0.460	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of C-terminal His/Flag-tagged human HDAC1 (1 to 482 residues) expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 min...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c02104 BindingDB Entry DOI: 10.7270/Q2BC437D
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50105327 (JNJ-26481585 | Quisinostat) Show SMILES Cn1cc(CNCC2CCN(CC2)c2ncc(cn2)C(=O)NO)c2ccccc12 Show InChI InChI=1S/C21H26N6O2/c1-26-14-17(18-4-2-3-5-19(18)26)11-22-10-15-6-8-27(9-7-15)21-23-12-16(13-24-21)20(28)25-29/h2-5,12-15,22,29H,6-11H2,1H3,(H,25,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	0.460	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human full length C-terminal His/FLAG tagged HDAC1 (1 to 482 residues) expressed in baculovirus-infected Sf9 cells using Ac...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01993 BindingDB Entry DOI: 10.7270/Q27P939C
					More data for this Ligand-Target Pair
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (Staphylococcus aureus (strain Newman))	BDBM50187723 (CHEMBL3827961) Show SMILES Cl.COc1ccc(\C=C\CN(C)Cc2ccc3CCCCCc3c2)cc1 Show InChI InChI=1S/C23H29NO.ClH/c1-24(16-6-7-19-11-14-23(25-2)15-12-19)18-20-10-13-21-8-4-3-5-9-22(21)17-20;/h6-7,10-15,17H,3-5,8-9,16,18H2,1-2H3;1H/b7-6+;	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.490	n/a	n/a	n/a	n/a	n/a	n/a
East China University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of CrtN in Staphylococcus aureus Mu50 assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis				J Med Chem 60: 8145-8159 (2017) Article DOI: 10.1021/acs.jmedchem.7b00949 BindingDB Entry DOI: 10.7270/Q2445PNX
					More data for this Ligand-Target Pair
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (Staphylococcus aureus (strain Newman))	BDBM50187723 (CHEMBL3827961) Show SMILES Cl.COc1ccc(\C=C\CN(C)Cc2ccc3CCCCCc3c2)cc1 Show InChI InChI=1S/C23H29NO.ClH/c1-24(16-6-7-19-11-14-23(25-2)15-12-19)18-20-10-13-21-8-4-3-5-9-22(21)17-20;/h6-7,10-15,17H,3-5,8-9,16,18H2,1-2H3;1H/b7-6+;	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
East China University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of CrtN in vancomycin-intermediate Staphylococcus aureus Mu50 assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophoto...				ACS Med Chem Lett 9: 233-237 (2018) Article DOI: 10.1021/acsmedchemlett.7b00501 BindingDB Entry DOI: 10.7270/Q2V127GN
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50391537 (CHEMBL2147462) Show SMILES CN(C)c1ccccc1CNCCCCCCCCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C31H44N4/c1-35(2)30-21-13-8-16-25(30)24-32-22-14-6-4-3-5-7-15-23-33-31-26-17-9-11-19-28(26)34-29-20-12-10-18-27(29)31/h8-9,11,13,16-17,19,21,32H,3-7,10,12,14-15,18,20,22-24H2,1-2H3,(H,33,34)	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.550	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 AChE using acetylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method				Bioorg Med Chem 20: 5884-92 (2012) Article DOI: 10.1016/j.bmc.2012.07.045 BindingDB Entry DOI: 10.7270/Q22R3SRB
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM18793 (6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]...) Show SMILES CC1(C)N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl |t:3,6| Show InChI InChI=1S/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents	PDB Article PubMed	n/a	n/a	0.570	n/a	n/a	n/a	n/a	n/a	n/a
East China University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of Plasmodium falciparum DHFR				Bioorg Med Chem 25: 6467-6478 (2017) Article DOI: 10.1016/j.bmc.2017.10.017 BindingDB Entry DOI: 10.7270/Q2D50QJX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50557369 (CHEMBL4763061) Show SMILES Cl.ONC(=O)c1cnc(nc1)N1CCC2(CCN(Cc3c[nH]c4ccccc34)C2)CC1 Show InChI	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	0.580	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of C-terminal His/Flag-tagged human HDAC1 (1 to 482 residues) expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 min...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c02104 BindingDB Entry DOI: 10.7270/Q2BC437D
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50585443 (CHEMBL5082250) Show SMILES O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc(cc1)N1CCN(CCCCc2c[nH]c3ccc(cc23)C#N)CC1 Show InChI	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	0.580	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant AChE in human erythrocytes using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method				Citation and Details Article DOI: 10.1016/j.ejmech.2021.114045 BindingDB Entry DOI: 10.7270/Q29K4G4C
					More data for this Ligand-Target Pair
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (Staphylococcus aureus (strain Newman))	BDBM50465164 (CHEMBL4288408) Show SMILES Cl.CN(C\C=C\C=C\c1ccc(cc1)C(F)(F)F)Cc1ccc2OCCOc2c1 Show InChI InChI=1S/C22H22F3NO2/c1-26(16-18-8-11-20-21(15-18)28-14-13-27-20)12-4-2-3-5-17-6-9-19(10-7-17)22(23,24)25/h2-11,15H,12-14,16H2,1H3/b4-2+,5-3+	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
East China University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of CrtN in linezolid-resistant Staphylococcus aureus NRS271 assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotome...				ACS Med Chem Lett 9: 233-237 (2018) Article DOI: 10.1021/acsmedchemlett.7b00501 BindingDB Entry DOI: 10.7270/Q2V127GN
					More data for this Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B (Homo sapiens (Human))	BDBM14774 (3-(cyclopropylmethoxy)-N-(3,5-dichloropyridin-4-yl...) Show SMILES FC(F)Oc1ccc(cc1OCC1CC1)C(=O)Nc1c(Cl)cncc1Cl Show InChI InChI=1S/C17H14Cl2F2N2O3/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,23,24)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB 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 human recombinant PDE4B2 assessed as decrease in cAMP hydrolysis preincubated with substrate prior to enzyme addition measured after 30...				Bioorg Med Chem Lett 23: 1548-52 (2013) Article DOI: 10.1016/j.bmcl.2012.11.058 BindingDB Entry DOI: 10.7270/Q2WM1FRH
					More data for this Ligand-Target Pair				3D Structure (crystal)
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (Staphylococcus aureus (strain Newman))	BDBM50247168 (CHEMBL4086008) Show SMILES Cl.CN(C\C=C\c1ccc(cc1)-c1ccccc1)Cc1coc2ccccc12 Show InChI InChI=1S/C25H23NO/c1-26(18-23-19-27-25-12-6-5-11-24(23)25)17-7-8-20-13-15-22(16-14-20)21-9-3-2-4-10-21/h2-16,19H,17-18H2,1H3/b8-7+	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.800	n/a	n/a	n/a	n/a	n/a	n/a
East China University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of CrtN in methicillin-resistant Staphylococcus aureus Mu50 assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotome...				J Med Chem 61: 224-250 (2018) Article DOI: 10.1021/acs.jmedchem.7b01300 BindingDB Entry DOI: 10.7270/Q289189X
					More data for this Ligand-Target Pair
Platelet-derived growth factor receptor beta (Homo sapiens (Human))	BDBM50238272 (CHEMBL4072731) Show SMILES Cc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4ccc(N5CCOCC5)c(C)c4)cc3)c12 Show InChI InChI=1S/C25H26N6O2/c1-16-15-20(7-8-22(16)31-11-13-33-14-12-31)28-25(32)27-19-5-3-18(4-6-19)21-9-10-26-24-23(21)17(2)29-30-24/h3-10,15H,11-14H2,1-2H3,(H,26,29,30)(H2,27,28,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
East China University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of human His-tagged PDGFRbeta (558 to 1106 residues) expressed in baculovirus by ELISA				J Med Chem 60: 5099-5119 (2017) Article DOI: 10.1021/acs.jmedchem.7b00468 BindingDB Entry DOI: 10.7270/Q2JS9SPD
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50105327 (JNJ-26481585 | Quisinostat) Show SMILES Cn1cc(CNCC2CCN(CC2)c2ncc(cn2)C(=O)NO)c2ccccc12 Show InChI InChI=1S/C21H26N6O2/c1-26-14-17(18-4-2-3-5-19(18)26)11-22-10-15-6-8-27(9-7-15)21-23-12-16(13-24-21)20(28)25-29/h2-5,12-15,22,29H,6-11H2,1H3,(H,25,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human HDAC2 expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate and trypsin addition an...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c02104 BindingDB Entry DOI: 10.7270/Q2BC437D
					More data for this Ligand-Target Pair
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (Staphylococcus aureus (strain Newman))	BDBM50465159 (CHEMBL4278050) Show SMILES Cl.CN(C\C=C\c1ccc(cc1)C(F)(F)F)Cc1ccc2OCCOc2c1 Show InChI InChI=1S/C20H20F3NO2/c1-24(14-16-6-9-18-19(13-16)26-12-11-25-18)10-2-3-15-4-7-17(8-5-15)20(21,22)23/h2-9,13H,10-12,14H2,1H3/b3-2+	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
East China University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of CrtN in linezolid-resistant Staphylococcus aureus NRS271 assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotome...				ACS Med Chem Lett 9: 233-237 (2018) Article DOI: 10.1021/acsmedchemlett.7b00501 BindingDB Entry DOI: 10.7270/Q2V127GN
					More data for this Ligand-Target Pair
Histone deacetylase 2 (Homo sapiens (Human))	BDBM50105327 (JNJ-26481585 | Quisinostat) Show SMILES Cn1cc(CNCC2CCN(CC2)c2ncc(cn2)C(=O)NO)c2ccccc12 Show InChI InChI=1S/C21H26N6O2/c1-26-14-17(18-4-2-3-5-19(18)26)11-22-10-15-6-8-27(9-7-15)21-23-12-16(13-24-21)20(28)25-29/h2-5,12-15,22,29H,6-11H2,1H3,(H,25,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human full length C-terminal His tagged HDAC2 (1 to 488 residues) expressed in baculovirus-infected Sf9 insect cells using ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01993 BindingDB Entry DOI: 10.7270/Q27P939C
					More data for this Ligand-Target Pair
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (Staphylococcus aureus (strain Newman))	BDBM50465160 (CHEMBL4284707) Show SMILES Cl.CN(C\C=C\C=C\C=C\c1ccc(cc1)C(F)(F)F)Cc1ccc2OCCOc2c1 Show InChI InChI=1S/C24H24F3NO2/c1-28(18-20-10-13-22-23(17-20)30-16-15-29-22)14-6-4-2-3-5-7-19-8-11-21(12-9-19)24(25,26)27/h2-13,17H,14-16,18H2,1H3/b3-2+,6-4+,7-5+	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
East China University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of CrtN in vancomycin-intermediate Staphylococcus aureus Mu50 assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophoto...				ACS Med Chem Lett 9: 233-237 (2018) Article DOI: 10.1021/acsmedchemlett.7b00501 BindingDB Entry DOI: 10.7270/Q2V127GN
					More data for this Ligand-Target Pair
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (Staphylococcus aureus (strain Newman))	BDBM50465159 (CHEMBL4278050) Show SMILES Cl.CN(C\C=C\c1ccc(cc1)C(F)(F)F)Cc1ccc2OCCOc2c1 Show InChI InChI=1S/C20H20F3NO2/c1-24(14-16-6-9-18-19(13-16)26-12-11-25-18)10-2-3-15-4-7-17(8-5-15)20(21,22)23/h2-9,13H,10-12,14H2,1H3/b3-2+	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
East China University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of CrtN in vancomycin-intermediate Staphylococcus aureus Mu50 assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophoto...				ACS Med Chem Lett 9: 233-237 (2018) Article DOI: 10.1021/acsmedchemlett.7b00501 BindingDB Entry DOI: 10.7270/Q2V127GN
					More data for this Ligand-Target Pair
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (Staphylococcus aureus (strain Newman))	BDBM50241288 (CHEMBL4064940) Show SMILES Cl.CN(C\C=C\c1ccc(cc1)-c1ccccc1)Cc1ccc2CCCOc2c1 Show InChI InChI=1S/C26H27NO/c1-27(20-22-13-16-25-10-6-18-28-26(25)19-22)17-5-7-21-11-14-24(15-12-21)23-8-3-2-4-9-23/h2-5,7-9,11-16,19H,6,10,17-18,20H2,1H3/b7-5+	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
East China University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of CrtN in Staphylococcus aureus Mu50 assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis				J Med Chem 60: 8145-8159 (2017) Article DOI: 10.1021/acs.jmedchem.7b00949 BindingDB Entry DOI: 10.7270/Q2445PNX
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50391538 (CHEMBL2147463) Show SMILES CCN(CC)c1ccccc1CNCCCCCCCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C32H46N4/c1-3-36(4-2)31-22-14-9-17-26(31)25-33-23-15-7-5-6-8-16-24-34-32-27-18-10-12-20-29(27)35-30-21-13-11-19-28(30)32/h9-10,12,14,17-18,20,22,33H,3-8,11,13,15-16,19,21,23-25H2,1-2H3,(H,34,35)	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.36	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 AChE using acetylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method				Bioorg Med Chem 20: 5884-92 (2012) Article DOI: 10.1016/j.bmc.2012.07.045 BindingDB Entry DOI: 10.7270/Q22R3SRB
					More data for this Ligand-Target Pair
Mast/stem cell growth factor receptor Kit (Homo sapiens (Human))	BDBM50238298 (CHEMBL4074755) Show SMILES CCCCCCNC(=O)Nc1ccc(cc1)-c1ccnc2[nH]nc(C)c12 Show InChI InChI=1S/C20H25N5O/c1-3-4-5-6-12-22-20(26)23-16-9-7-15(8-10-16)17-11-13-21-19-18(17)14(2)24-25-19/h7-11,13H,3-6,12H2,1-2H3,(H,21,24,25)(H2,22,23,26)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
East China University of Science and Technology Curated by ChEMBL					Assay Description In vitro inhibitory activity against Angiotensin I converting enzyme				J Med Chem 60: 5099-5119 (2017) Article DOI: 10.1021/acs.jmedchem.7b00468 BindingDB Entry DOI: 10.7270/Q2JS9SPD
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Plasmodium falciparum (isolate K1 / Thailand))	BDBM18792 (1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-...) Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1 |t:3,6| Show InChI InChI=1S/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
East China University of Science and Technology Curated by ChEMBL					Assay Description Inhibition of Plasmodium falciparum DHFR				Bioorg Med Chem 25: 6467-6478 (2017) Article DOI: 10.1016/j.bmc.2017.10.017 BindingDB Entry DOI: 10.7270/Q2D50QJX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (Mus musculus (mouse))	BDBM50585450 (CHEMBL5076277) Show SMILES O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc(cc1)N1CCN(CCCCc2c[nH]c3ccccc23)CC1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of AChE in mouse cortical homogenate using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method				Citation and Details Article DOI: 10.1016/j.ejmech.2021.114045 BindingDB Entry DOI: 10.7270/Q29K4G4C
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50391536 (CHEMBL2147461) Show SMILES CN(C)c1ccccc1CNCCCCCCCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C30H42N4/c1-34(2)29-20-12-7-15-24(29)23-31-21-13-5-3-4-6-14-22-32-30-25-16-8-10-18-27(25)33-28-19-11-9-17-26(28)30/h7-8,10,12,15-16,18,20,31H,3-6,9,11,13-14,17,19,21-23H2,1-2H3,(H,32,33)	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.55	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 AChE using acetylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method				Bioorg Med Chem 20: 5884-92 (2012) Article DOI: 10.1016/j.bmc.2012.07.045 BindingDB Entry DOI: 10.7270/Q22R3SRB
					More data for this Ligand-Target Pair

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