Compile Data Set for Download or QSAR

Found 108 hits with Last Name = 'wu' and Initial = 'yt'   

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
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM59242 (Benzotriazole ester, 8 | acs.jmedchem.1c00409_ST.6...) Show SMILES O=C(On1nnc2ccccc12)c1ccc2[nH]ccc2c1 Show InChI InChI=1S/C15H10N4O2/c20-15(11-5-6-12-10(9-11)7-8-16-12)21-19-14-4-2-1-3-13(14)17-18-19/h1-9,16H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	7.5	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
Academia Sinica					Assay Description Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.				Chem Biol 13: 261-8 (2006) Article DOI: 10.1016/j.chembiol.2005.12.008 BindingDB Entry DOI: 10.7270/Q21C1V9G
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM59240 (Benzotriazole ester, 6 | acs.jmedchem.1c00409_ST.8) Show SMILES CCN(CC)c1ccc(cc1)C(=O)On1nnc2ccccc12 Show InChI InChI=1S/C17H18N4O2/c1-3-20(4-2)14-11-9-13(10-12-14)17(22)23-21-16-8-6-5-7-15(16)18-19-21/h5-12H,3-4H2,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	11.1	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
Academia Sinica					Assay Description Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.				Chem Biol 13: 261-8 (2006) Article DOI: 10.1016/j.chembiol.2005.12.008 BindingDB Entry DOI: 10.7270/Q21C1V9G
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM59239 (Benzotriazole ester, 5 | acs.jmedchem.1c00409_ST.9) Show SMILES CNc1ccc(cc1)C(=O)On1nnc2ccccc12 Show InChI InChI=1S/C14H12N4O2/c1-15-11-8-6-10(7-9-11)14(19)20-18-13-5-3-2-4-12(13)16-17-18/h2-9,15H,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	12.1	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
Academia Sinica					Assay Description Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.				Chem Biol 13: 261-8 (2006) Article DOI: 10.1016/j.chembiol.2005.12.008 BindingDB Entry DOI: 10.7270/Q21C1V9G
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM59243 (Benzotriazole ester, 9 | acs.jmedchem.1c00409_ST.1...) Show SMILES O=C(On1nnc2ccccc12)c1cc2ccccc2[nH]1 Show InChI InChI=1S/C15H10N4O2/c20-15(13-9-10-5-1-2-6-11(10)16-13)21-19-14-8-4-3-7-12(14)17-18-19/h1-9,16H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	12.3	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
Academia Sinica					Assay Description Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.				Chem Biol 13: 261-8 (2006) Article DOI: 10.1016/j.chembiol.2005.12.008 BindingDB Entry DOI: 10.7270/Q21C1V9G
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM59244 (Benzotriazole ester, 10 | acs.jmedchem.1c00409_ST....) Show SMILES Fc1ccc2[nH]c(cc2c1)C(=O)On1nnc2ccccc12 Show InChI InChI=1S/C15H9FN4O2/c16-10-5-6-11-9(7-10)8-13(17-11)15(21)22-20-14-4-2-1-3-12(14)18-19-20/h1-8,17H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	13.8	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
Academia Sinica					Assay Description Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.				Chem Biol 13: 261-8 (2006) Article DOI: 10.1016/j.chembiol.2005.12.008 BindingDB Entry DOI: 10.7270/Q21C1V9G
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM59238 (Benzotriazole ester, 4 | acs.jmedchem.1c00409_ST.1...) Show SMILES CN(C)c1ccc(cc1)C(=O)On1nnc2ccccc12 Show InChI InChI=1S/C15H14N4O2/c1-18(2)12-9-7-11(8-10-12)15(20)21-19-14-6-4-3-5-13(14)16-17-19/h3-10H,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	17.4	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
Academia Sinica					Assay Description Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.				Chem Biol 13: 261-8 (2006) Article DOI: 10.1016/j.chembiol.2005.12.008 BindingDB Entry DOI: 10.7270/Q21C1V9G
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM59237 (Benzotriazole ester, 3 | acs.jmedchem.1c00409_ST.1...) Show SMILES Nc1ccccc1C(=O)On1nnc2ccccc12 Show InChI InChI=1S/C13H10N4O2/c14-10-6-2-1-5-9(10)13(18)19-17-12-8-4-3-7-11(12)15-16-17/h1-8H,14H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	19.5	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
Academia Sinica					Assay Description Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.				Chem Biol 13: 261-8 (2006) Article DOI: 10.1016/j.chembiol.2005.12.008 BindingDB Entry DOI: 10.7270/Q21C1V9G
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM59241 (Benzotriazole ester, 7) Show SMILES O=C(On1nnc2ccccc12)c1ccc2nc[nH]c2c1 Show InChI InChI=1S/C14H9N5O2/c20-14(9-5-6-10-12(7-9)16-8-15-10)21-19-13-4-2-1-3-11(13)17-18-19/h1-8H,(H,15,16)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	22.9	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
Academia Sinica					Assay Description Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.				Chem Biol 13: 261-8 (2006) Article DOI: 10.1016/j.chembiol.2005.12.008 BindingDB Entry DOI: 10.7270/Q21C1V9G
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM11234 ((2S)-N-(2-chloro-4-nitrophenyl)-2-{[4-(dimethylami...) Show SMILES CN(C)c1ccc(cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(cc1Cl)[N+]([O-])=O |r| Show InChI InChI=1S/C24H23ClN4O4/c1-28(2)18-10-8-17(9-11-18)23(30)27-22(14-16-6-4-3-5-7-16)24(31)26-21-13-12-19(29(32)33)15-20(21)25/h3-13,15,22H,14H2,1-2H3,(H,26,31)(H,27,30)/t22-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	30	-42.9	60	n/a	n/a	n/a	n/a	7.0	25
National Taiwan University					Assay Description The effects of compound on enzyme activity were measured by using a fluorogenic peptide cleavage assay. Enhanced fluorescence caused by cleavage of t...				J Med Chem 48: 4469-73 (2005) Article DOI: 10.1021/jm050184y BindingDB Entry DOI: 10.7270/Q20K26S1
					More data for this Ligand-Target Pair
Dihydrolipoyl dehydrogenase (Mycobacterium tuberculosis)	BDBM119876 (SL932 | US9073941, 503) Show SMILES COc1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(Br)cnc2N)cc1Cl Show InChI InChI=1S/C15H16BrClN4O4S/c1-21(26(23,24)13-5-9(16)7-19-15(13)18)8-14(22)20-10-3-4-12(25-2)11(17)6-10/h3-7H,8H2,1-2H3,(H2,18,19)(H,20,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	37	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Weill Cornell Medical College					Assay Description IC50 values were determined with serial dilutions (from 100 to 0.1 uM) of inhibitors by a spectrophotometric assay with DTNB, lipoamide, and NADH or ...				Biochemistry 52: 9375-84 (2013) Article DOI: 10.1021/bi401077f BindingDB Entry DOI: 10.7270/Q29K48X6
					More data for this Ligand-Target Pair
Prephenate dehydrogenase (Mycobacterium tuberculosis H37Rv)	BDBM119876 (SL932 | US9073941, 503) Show SMILES COc1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(Br)cnc2N)cc1Cl Show InChI InChI=1S/C15H16BrClN4O4S/c1-21(26(23,24)13-5-9(16)7-19-15(13)18)8-14(22)20-10-3-4-12(25-2)11(17)6-10/h3-7H,8H2,1-2H3,(H2,18,19)(H,20,22)	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	78	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Weill Cornell Medical College					Assay Description IC50 values were determined with serial dilutions (from 100 to 0.1 uM) of inhibitors by a spectrophotometric assay with DTNB, lipoamide, and NADH or ...				Biochemistry 52: 9375-84 (2013) Article DOI: 10.1021/bi401077f BindingDB Entry DOI: 10.7270/Q29K48X6
					More data for this Ligand-Target Pair
Dihydrolipoyl dehydrogenase (Mycobacterium tuberculosis)	BDBM119877 (SL809 | US9073941, 502) Show SMILES COc1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(Br)cnc2N)cc1OC Show InChI InChI=1S/C16H19BrN4O5S/c1-21(27(23,24)14-6-10(17)8-19-16(14)18)9-15(22)20-11-4-5-12(25-2)13(7-11)26-3/h4-8H,9H2,1-3H3,(H2,18,19)(H,20,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	93	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Weill Cornell Medical College					Assay Description IC50 values were determined with serial dilutions (from 100 to 0.1 uM) of inhibitors by a spectrophotometric assay with DTNB, lipoamide, and NADH or ...				Biochemistry 52: 9375-84 (2013) Article DOI: 10.1021/bi401077f BindingDB Entry DOI: 10.7270/Q29K48X6
					More data for this Ligand-Target Pair
Dihydrolipoyl dehydrogenase (Mycobacterium tuberculosis)	BDBM119878 (SL827 | US9073941, 500) Show SMILES COc1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(Br)cnc2N)cc1 Show InChI InChI=1S/C15H17BrN4O4S/c1-20(25(22,23)13-7-10(16)8-18-15(13)17)9-14(21)19-11-3-5-12(24-2)6-4-11/h3-8H,9H2,1-2H3,(H2,17,18)(H,19,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Weill Cornell Medical College					Assay Description IC50 values were determined with serial dilutions (from 100 to 0.1 uM) of inhibitors by a spectrophotometric assay with DTNB, lipoamide, and NADH or ...				Biochemistry 52: 9375-84 (2013) Article DOI: 10.1021/bi401077f BindingDB Entry DOI: 10.7270/Q29K48X6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrolipoyl dehydrogenase (Mycobacterium tuberculosis)	BDBM119880 (SL418) Show SMILES CN(CC(=O)Nc1ccc(F)c(Cl)c1)S(=O)(=O)c1cc(Br)cnc1N Show InChI InChI=1S/C14H13BrClFN4O3S/c1-21(25(23,24)12-4-8(15)6-19-14(12)18)7-13(22)20-9-2-3-11(17)10(16)5-9/h2-6H,7H2,1H3,(H2,18,19)(H,20,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	143	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Weill Cornell Medical College					Assay Description IC50 values were determined with serial dilutions (from 100 to 0.1 uM) of inhibitors by a spectrophotometric assay with DTNB, lipoamide, and NADH or ...				Biochemistry 52: 9375-84 (2013) Article DOI: 10.1021/bi401077f BindingDB Entry DOI: 10.7270/Q29K48X6
					More data for this Ligand-Target Pair
Prephenate dehydrogenase (Mycobacterium tuberculosis H37Rv)	BDBM119878 (SL827 | US9073941, 500) Show SMILES COc1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(Br)cnc2N)cc1 Show InChI InChI=1S/C15H17BrN4O4S/c1-20(25(22,23)13-7-10(16)8-18-15(13)17)9-14(21)19-11-3-5-12(24-2)6-4-11/h3-8H,9H2,1-2H3,(H2,17,18)(H,19,21)	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	Article PubMed	155	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Weill Cornell Medical College					Assay Description IC50 values were determined with serial dilutions (from 100 to 0.1 uM) of inhibitors by a spectrophotometric assay with DTNB, lipoamide, and NADH or ...				Biochemistry 52: 9375-84 (2013) Article DOI: 10.1021/bi401077f BindingDB Entry DOI: 10.7270/Q29K48X6
					More data for this Ligand-Target Pair
Prephenate dehydrogenase (Mycobacterium tuberculosis H37Rv)	BDBM119877 (SL809 | US9073941, 502) Show SMILES COc1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(Br)cnc2N)cc1OC Show InChI InChI=1S/C16H19BrN4O5S/c1-21(27(23,24)14-6-10(17)8-19-16(14)18)9-15(22)20-11-4-5-12(25-2)13(7-11)26-3/h4-8H,9H2,1-3H3,(H2,18,19)(H,20,22)	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	155	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Weill Cornell Medical College					Assay Description IC50 values were determined with serial dilutions (from 100 to 0.1 uM) of inhibitors by a spectrophotometric assay with DTNB, lipoamide, and NADH or ...				Biochemistry 52: 9375-84 (2013) Article DOI: 10.1021/bi401077f BindingDB Entry DOI: 10.7270/Q29K48X6
					More data for this Ligand-Target Pair
Dihydrolipoyl dehydrogenase (Mycobacterium tuberculosis)	BDBM119879 (SL917 | US9073941, 505) Show SMILES CC(C)c1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(Br)cnc2N)cc1 Show InChI InChI=1S/C17H21BrN4O3S/c1-11(2)12-4-6-14(7-5-12)21-16(23)10-22(3)26(24,25)15-8-13(18)9-20-17(15)19/h4-9,11H,10H2,1-3H3,(H2,19,20)(H,21,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	233	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Weill Cornell Medical College					Assay Description IC50 values were determined with serial dilutions (from 100 to 0.1 uM) of inhibitors by a spectrophotometric assay with DTNB, lipoamide, and NADH or ...				Biochemistry 52: 9375-84 (2013) Article DOI: 10.1021/bi401077f BindingDB Entry DOI: 10.7270/Q29K48X6
					More data for this Ligand-Target Pair
Prephenate dehydrogenase (Mycobacterium tuberculosis H37Rv)	BDBM119879 (SL917 | US9073941, 505) Show SMILES CC(C)c1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(Br)cnc2N)cc1 Show InChI InChI=1S/C17H21BrN4O3S/c1-11(2)12-4-6-14(7-5-12)21-16(23)10-22(3)26(24,25)15-8-13(18)9-20-17(15)19/h4-9,11H,10H2,1-3H3,(H2,19,20)(H,21,23)	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	289	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Weill Cornell Medical College					Assay Description IC50 values were determined with serial dilutions (from 100 to 0.1 uM) of inhibitors by a spectrophotometric assay with DTNB, lipoamide, and NADH or ...				Biochemistry 52: 9375-84 (2013) Article DOI: 10.1021/bi401077f BindingDB Entry DOI: 10.7270/Q29K48X6
					More data for this Ligand-Target Pair
Prephenate dehydrogenase (Mycobacterium tuberculosis H37Rv)	BDBM119880 (SL418) Show SMILES CN(CC(=O)Nc1ccc(F)c(Cl)c1)S(=O)(=O)c1cc(Br)cnc1N Show InChI InChI=1S/C14H13BrClFN4O3S/c1-21(25(23,24)12-4-8(15)6-19-14(12)18)7-13(22)20-9-2-3-11(17)10(16)5-9/h2-6H,7H2,1H3,(H2,18,19)(H,20,22)	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	333	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Weill Cornell Medical College					Assay Description IC50 values were determined with serial dilutions (from 100 to 0.1 uM) of inhibitors by a spectrophotometric assay with DTNB, lipoamide, and NADH or ...				Biochemistry 52: 9375-84 (2013) Article DOI: 10.1021/bi401077f BindingDB Entry DOI: 10.7270/Q29K48X6
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM11261 (dipeptidomimetic unsaturated ester 18c | ethyl (2E...) Show SMILES CCOC(=O)\C=C\[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)\C=C\c1ccc(cc1)N(C)C |r| Show InChI InChI=1S/C33H37N3O4/c1-4-40-32(38)22-18-28(23-26-11-7-5-8-12-26)34-33(39)30(24-27-13-9-6-10-14-27)35-31(37)21-17-25-15-19-29(20-16-25)36(2)3/h5-22,28,30H,4,23-24H2,1-3H3,(H,34,39)(H,35,37)/b21-17+,22-18+/t28-,30+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	520	-35.9	1.00E+3	n/a	n/a	n/a	n/a	7.0	25
National Taiwan University					Assay Description The effects of compound on enzyme activity were measured by using a fluorogenic peptide cleavage assay. Enhanced fluorescence caused by cleavage of t...				Bioorg Med Chem 13: 5240-52 (2005) Article DOI: 10.1016/j.bmc.2005.05.065 BindingDB Entry DOI: 10.7270/Q2VT1Q9R
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM59246 (Benzotriazole ester, 14) Show SMILES CCN(CC)c1ccc(cc1)C(=O)Cn1nnc2ccccc12 Show InChI InChI=1S/C18H20N4O/c1-3-21(4-2)15-11-9-14(10-12-15)18(23)13-22-17-8-6-5-7-16(17)19-20-22/h5-12H,3-4,13H2,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
Academia Sinica					Assay Description Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.				Chem Biol 13: 261-8 (2006) Article DOI: 10.1016/j.chembiol.2005.12.008 BindingDB Entry DOI: 10.7270/Q21C1V9G
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM11240 (Anilide Inhibitor 4k | N-[(benzyloxy)carbonyl]-L-v...) Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(cc1Cl)[N+]([O-])=O |r| Show InChI InChI=1S/C41H45ClN6O9/c1-25(2)35(47-41(54)57-24-29-17-11-6-12-18-29)39(52)44-34(22-28-15-9-5-10-16-28)38(51)46-36(26(3)49)40(53)45-33(21-27-13-7-4-8-14-27)37(50)43-32-20-19-30(48(55)56)23-31(32)42/h4-20,23,25-26,33-36,49H,21-22,24H2,1-3H3,(H,43,50)(H,44,52)(H,45,53)(H,46,51)(H,47,54)/t26?,33-,34-,35-,36-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.51E+3	-33.2	6.00E+3	n/a	n/a	n/a	n/a	7.0	25
National Taiwan University					Assay Description The effects of compound on enzyme activity were measured by using a fluorogenic peptide cleavage assay. Enhanced fluorescence caused by cleavage of t...				J Med Chem 48: 4469-73 (2005) Article DOI: 10.1021/jm050184y BindingDB Entry DOI: 10.7270/Q20K26S1
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM11239 ((2S)-N-[(1S)-1-{[(1S,2S)-1-{[(1S)-1-[(2-chloro-4-n...) Show SMILES CC(C)[C@H](NC(=O)c1cc(C)on1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(cc1Cl)[N+]([O-])=O |r| Show InChI InChI=1S/C38H42ClN7O9/c1-21(2)32(43-36(50)31-17-22(3)55-45-31)37(51)41-30(19-25-13-9-6-10-14-25)35(49)44-33(23(4)47)38(52)42-29(18-24-11-7-5-8-12-24)34(48)40-28-16-15-26(46(53)54)20-27(28)39/h5-17,20-21,23,29-30,32-33,47H,18-19H2,1-4H3,(H,40,48)(H,41,51)(H,42,52)(H,43,50)(H,44,49)/t23?,29-,30-,32-,33-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.61E+3	-33.1	5.00E+3	n/a	n/a	n/a	n/a	7.0	25
National Taiwan University					Assay Description The effects of compound on enzyme activity were measured by using a fluorogenic peptide cleavage assay. Enhanced fluorescence caused by cleavage of t...				J Med Chem 48: 4469-73 (2005) Article DOI: 10.1021/jm050184y BindingDB Entry DOI: 10.7270/Q20K26S1
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM11236 ((2S)-N-[(1S)-1-[(2-chloro-4-nitrophenyl)carbamoyl]...) Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccs1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(cc1Cl)[N+]([O-])=O |r| Show InChI InChI=1S/C31H36ClN5O6S/c1-18(2)15-24(35-31(41)27(19(3)4)36-30(40)26-11-8-14-44-26)28(38)34-25(16-20-9-6-5-7-10-20)29(39)33-23-13-12-21(37(42)43)17-22(23)32/h5-14,17-19,24-25,27H,15-16H2,1-4H3,(H,33,39)(H,34,38)(H,35,41)(H,36,40)/t24-,25-,27-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.29E+3	-32.2	5.00E+3	n/a	n/a	n/a	n/a	7.0	25
National Taiwan University					Assay Description The effects of compound on enzyme activity were measured by using a fluorogenic peptide cleavage assay. Enhanced fluorescence caused by cleavage of t...				J Med Chem 48: 4469-73 (2005) Article DOI: 10.1021/jm050184y BindingDB Entry DOI: 10.7270/Q20K26S1
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM11260 (dipeptidomimetic unsaturated ester 18b | ethyl (2E...) Show SMILES CCOC(=O)\C=C\[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)\C=C\c1ccc(cc1)N(=O)=O |r| Show InChI InChI=1S/C31H31N3O6/c1-2-40-30(36)20-16-26(21-24-9-5-3-6-10-24)32-31(37)28(22-25-11-7-4-8-12-25)33-29(35)19-15-23-13-17-27(18-14-23)34(38)39/h3-20,26,28H,2,21-22H2,1H3,(H,32,37)(H,33,35)/b19-15+,20-16+/t26-,28+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	2.48E+3	-32.0	5.00E+3	n/a	n/a	n/a	n/a	7.0	25
National Taiwan University					Assay Description The effects of compound on enzyme activity were measured by using a fluorogenic peptide cleavage assay. Enhanced fluorescence caused by cleavage of t...				Bioorg Med Chem 13: 5240-52 (2005) Article DOI: 10.1016/j.bmc.2005.05.065 BindingDB Entry DOI: 10.7270/Q2VT1Q9R
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM11237 ((2S)-N-[(1S)-1-{[(1S)-1-[(2-chloro-4-nitrophenyl)c...) Show SMILES CC(C)C(NC(=O)c1cc(C)[o+][n-]1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)Nc1ccc(cc1Cl)[N+]([O-])=O Show InChI InChI=1S/C34H35ClN6O7/c1-20(2)30(39-33(44)29-16-21(3)48-40-29)34(45)38-28(18-23-12-8-5-9-13-23)32(43)37-27(17-22-10-6-4-7-11-22)31(42)36-26-15-14-24(41(46)47)19-25(26)35/h4-16,19-20,27-28,30H,17-18H2,1-3H3,(H,36,42)(H,37,43)(H,38,45)(H,39,44)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.90E+3	-31.6	7.00E+3	n/a	n/a	n/a	n/a	7.0	25
National Taiwan University					Assay Description The effects of compound on enzyme activity were measured by using a fluorogenic peptide cleavage assay. Enhanced fluorescence caused by cleavage of t...				J Med Chem 48: 4469-73 (2005) Article DOI: 10.1021/jm050184y BindingDB Entry DOI: 10.7270/Q20K26S1
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM11263 (dipeptidomimetic unsaturated ester 18e | ethyl (2E...) Show SMILES CCOC(=O)\C=C\[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)\C=C\c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C32H32N2O6/c1-2-38-31(36)18-15-26(19-23-9-5-3-6-10-23)33-32(37)27(20-24-11-7-4-8-12-24)34-30(35)17-14-25-13-16-28-29(21-25)40-22-39-28/h3-18,21,26-27H,2,19-20,22H2,1H3,(H,33,37)(H,34,35)/b17-14+,18-15+/t26-,27+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	3.05E+3	-31.5	7.00E+3	n/a	n/a	n/a	n/a	7.0	25
National Taiwan University					Assay Description The effects of compound on enzyme activity were measured by using a fluorogenic peptide cleavage assay. Enhanced fluorescence caused by cleavage of t...				Bioorg Med Chem 13: 5240-52 (2005) Article DOI: 10.1016/j.bmc.2005.05.065 BindingDB Entry DOI: 10.7270/Q2VT1Q9R
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM11241 ((2S)-N,N'-bis[(1S)-1-[(2-chloro-4-nitrophenyl)carb...) Show SMILES O[C@@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(cc1Cl)[N+]([O-])=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(cc1Cl)[N+]([O-])=O |r| Show InChI InChI=1S/C34H30Cl2N6O9/c35-24-17-22(41(48)49)11-13-26(24)38-32(45)28(15-20-7-3-1-4-8-20)37-31(44)19-30(43)34(47)40-29(16-21-9-5-2-6-10-21)33(46)39-27-14-12-23(42(50)51)18-25(27)36/h1-14,17-18,28-30,43H,15-16,19H2,(H,37,44)(H,38,45)(H,39,46)(H,40,47)/t28-,29-,30-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.10E+3	-31.4	4.00E+3	n/a	n/a	n/a	n/a	7.0	25
National Taiwan University					Assay Description The effects of compound on enzyme activity were measured by using a fluorogenic peptide cleavage assay. Enhanced fluorescence caused by cleavage of t...				J Med Chem 48: 4469-73 (2005) Article DOI: 10.1021/jm050184y BindingDB Entry DOI: 10.7270/Q20K26S1
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM11238 ((2S)-N-[(1S)-1-{[(1S)-1-[(2-chloro-4-nitrophenyl)c...) Show SMILES CC(C)[C@H](NC(=O)c1cccs1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(cc1Cl)[N+]([O-])=O |r| Show InChI InChI=1S/C34H34ClN5O6S/c1-21(2)30(39-33(43)29-14-9-17-47-29)34(44)38-28(19-23-12-7-4-8-13-23)32(42)37-27(18-22-10-5-3-6-11-22)31(41)36-26-16-15-24(40(45)46)20-25(26)35/h3-17,20-21,27-28,30H,18-19H2,1-2H3,(H,36,41)(H,37,42)(H,38,44)(H,39,43)/t27-,28-,30-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	4.30E+3	-30.6	5.00E+3	n/a	n/a	n/a	n/a	7.0	25
National Taiwan University					Assay Description The effects of compound on enzyme activity were measured by using a fluorogenic peptide cleavage assay. Enhanced fluorescence caused by cleavage of t...				J Med Chem 48: 4469-73 (2005) Article DOI: 10.1021/jm050184y BindingDB Entry DOI: 10.7270/Q20K26S1
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM59249 (Benzotriazole ester, 17 | acs.jmedchem.1c00409_ST....) Show SMILES CNc1ccc(cc1)C(=O)Cn1nnc2ccccc12 Show InChI InChI=1S/C15H14N4O/c1-16-12-8-6-11(7-9-12)15(20)10-19-14-5-3-2-4-13(14)17-18-19/h2-9,16H,10H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	4.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
Academia Sinica					Assay Description Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.				Chem Biol 13: 261-8 (2006) Article DOI: 10.1016/j.chembiol.2005.12.008 BindingDB Entry DOI: 10.7270/Q21C1V9G
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM11259 (dipeptidomimetic unsaturated ester 18a | ethyl (2E...) Show SMILES CCOC(=O)\C=C\[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)\C=C\c1ccc(cc1)-c1ccccc1 |r| Show InChI InChI=1S/C37H36N2O4/c1-2-43-36(41)25-23-33(26-29-12-6-3-7-13-29)38-37(42)34(27-30-14-8-4-9-15-30)39-35(40)24-20-28-18-21-32(22-19-28)31-16-10-5-11-17-31/h3-25,33-34H,2,26-27H2,1H3,(H,38,42)(H,39,40)/b24-20+,25-23+/t33-,34+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	6.44E+3	-29.6	1.00E+4	n/a	n/a	n/a	n/a	7.0	25
National Taiwan University					Assay Description The effects of compound on enzyme activity were measured by using a fluorogenic peptide cleavage assay. Enhanced fluorescence caused by cleavage of t...				Bioorg Med Chem 13: 5240-52 (2005) Article DOI: 10.1016/j.bmc.2005.05.065 BindingDB Entry DOI: 10.7270/Q2VT1Q9R
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM59250 (Benzotriazole ester, 18 | acs.jmedchem.1c00409_ST....) Show SMILES CN(C)c1ccc(cc1)C(=O)Cn1nnc2ccccc12 Show InChI InChI=1S/C16H16N4O/c1-19(2)13-9-7-12(8-10-13)16(21)11-20-15-6-4-3-5-14(15)17-18-20/h3-10H,11H2,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	6.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
Academia Sinica					Assay Description Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.				Chem Biol 13: 261-8 (2006) Article DOI: 10.1016/j.chembiol.2005.12.008 BindingDB Entry DOI: 10.7270/Q21C1V9G
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM11262 (dipeptidomimetic unsaturated ester 18d | ethyl (2E...) Show SMILES CCOC(=O)\C=C\[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)\C=C\c1ccc(OC)cc1OC |r| Show InChI InChI=1S/C33H36N2O6/c1-4-41-32(37)20-17-27(21-24-11-7-5-8-12-24)34-33(38)29(22-25-13-9-6-10-14-25)35-31(36)19-16-26-15-18-28(39-2)23-30(26)40-3/h5-20,23,27,29H,4,21-22H2,1-3H3,(H,34,38)(H,35,36)/b19-16+,20-17+/t27-,29+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	9.05E+3	-28.8	1.00E+4	n/a	n/a	n/a	n/a	7.0	25
National Taiwan University					Assay Description The effects of compound on enzyme activity were measured by using a fluorogenic peptide cleavage assay. Enhanced fluorescence caused by cleavage of t...				Bioorg Med Chem 13: 5240-52 (2005) Article DOI: 10.1016/j.bmc.2005.05.065 BindingDB Entry DOI: 10.7270/Q2VT1Q9R
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM59251 (Benzotriazole ester, 19) Show SMILES CNc1ccc(cc1)C(O)Cn1nnc2ccccc12 Show InChI InChI=1S/C15H16N4O/c1-16-12-8-6-11(7-9-12)15(20)10-19-14-5-3-2-4-13(14)17-18-19/h2-9,15-16,20H,10H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
Academia Sinica					Assay Description Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.				Chem Biol 13: 261-8 (2006) Article DOI: 10.1016/j.chembiol.2005.12.008 BindingDB Entry DOI: 10.7270/Q21C1V9G
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM59252 (Benzotriazole ester, 20) Show SMILES CN(C)c1ccc(cc1)C(O)Cn1nnc2ccccc12 Show InChI InChI=1S/C16H18N4O/c1-19(2)13-9-7-12(8-10-13)16(21)11-20-15-6-4-3-5-14(15)17-18-20/h3-10,16,21H,11H2,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	7.5	n/a
Academia Sinica					Assay Description Inhibition assay against SARS-CoV 3CL protease, a fluorometric assay was utilized to determine the inhibition constants of the samples.				Chem Biol 13: 261-8 (2006) Article DOI: 10.1016/j.chembiol.2005.12.008 BindingDB Entry DOI: 10.7270/Q21C1V9G
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50223090 (3-(4-(3-chloro-4-fluorophenylamino)quinazolin-6-yl...) Show SMILES OCC#Cc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1 Show InChI InChI=1S/C17H11ClFN3O/c18-14-9-12(4-5-15(14)19)22-17-13-8-11(2-1-7-23)3-6-16(13)20-10-21-17/h3-6,8-10,23H,7H2,(H,20,21,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia 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
Development Center for Biotechnology Curated by ChEMBL					Assay Description Inhibition of EGFR				Bioorg Med Chem Lett 17: 6373-7 (2007) Article DOI: 10.1016/j.bmcl.2007.08.061 BindingDB Entry DOI: 10.7270/Q25Q4VT1
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM5446 (CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...) Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
Development Center for Biotechnology Curated by ChEMBL					Assay Description Inhibition of EGFR				Bioorg Med Chem Lett 17: 6373-7 (2007) Article DOI: 10.1016/j.bmcl.2007.08.061 BindingDB Entry DOI: 10.7270/Q25Q4VT1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50095259 ((6,7-Dimethoxy-quinazolin-4-yl)-(3-ethynyl-phenyl)...) Show SMILES COc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OC Show InChI InChI=1S/C18H15N3O2/c1-4-12-6-5-7-13(8-12)21-18-14-9-16(22-2)17(23-3)10-15(14)19-11-20-18/h1,5-11H,2-3H3,(H,19,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	29	n/a	n/a	n/a	n/a	n/a	n/a
Development Center for Biotechnology Curated by ChEMBL					Assay Description Inhibition of EGFR				Bioorg Med Chem Lett 17: 6373-7 (2007) Article DOI: 10.1016/j.bmcl.2007.08.061 BindingDB Entry DOI: 10.7270/Q25Q4VT1
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM5447 (CHEMBL939 | GEFITINIB | Iressa | N-(3-Chloro-4-flu...) Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 Show InChI InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	39	n/a	n/a	n/a	n/a	n/a	n/a
Development Center for Biotechnology Curated by ChEMBL					Assay Description Inhibition of EGFR				Bioorg Med Chem Lett 17: 6373-7 (2007) Article DOI: 10.1016/j.bmcl.2007.08.061 BindingDB Entry DOI: 10.7270/Q25Q4VT1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50223084 (CHEMBL251498 | N-(3-chloro-4-fluorophenyl)-6-(3-mo...) Show SMILES Fc1ccc(Nc2ncnc3ccc(cc23)C#CCN2CCOCC2)cc1Cl Show InChI InChI=1S/C21H18ClFN4O/c22-18-13-16(4-5-19(18)23)26-21-17-12-15(3-6-20(17)24-14-25-21)2-1-7-27-8-10-28-11-9-27/h3-6,12-14H,7-11H2,(H,24,25,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
Development Center for Biotechnology Curated by ChEMBL					Assay Description Inhibition of EGFR				Bioorg Med Chem Lett 17: 6373-7 (2007) Article DOI: 10.1016/j.bmcl.2007.08.061 BindingDB Entry DOI: 10.7270/Q25Q4VT1
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50223082 (CHEMBL251700 | N-(3-chloro-4-fluorophenyl)-6-(3-(p...) Show SMILES Fc1ccc(Nc2ncnc3ccc(cc23)C#CCN2CCCCC2)cc1Cl Show InChI InChI=1S/C22H20ClFN4/c23-19-14-17(7-8-20(19)24)27-22-18-13-16(6-9-21(18)25-15-26-22)5-4-12-28-10-2-1-3-11-28/h6-9,13-15H,1-3,10-12H2,(H,25,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	89	n/a	n/a	n/a	n/a	n/a	n/a
Development Center for Biotechnology Curated by ChEMBL					Assay Description Inhibition of EGFR				Bioorg Med Chem Lett 17: 6373-7 (2007) Article DOI: 10.1016/j.bmcl.2007.08.061 BindingDB Entry DOI: 10.7270/Q25Q4VT1
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50223095 (4-(4-(3-chloro-4-fluorophenylamino)quinazolin-6-yl...) Show SMILES CC(O)C#Cc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1 |w:1.1| Show InChI InChI=1S/C18H13ClFN3O/c1-11(24)2-3-12-4-7-17-14(8-12)18(22-10-21-17)23-13-5-6-16(20)15(19)9-13/h4-11,24H,1H3,(H,21,22,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	95	n/a	n/a	n/a	n/a	n/a	n/a
Development Center for Biotechnology Curated by ChEMBL					Assay Description Inhibition of EGFR				Bioorg Med Chem Lett 17: 6373-7 (2007) Article DOI: 10.1016/j.bmcl.2007.08.061 BindingDB Entry DOI: 10.7270/Q25Q4VT1
					More data for this Ligand-Target Pair
Dihydrolipoyl dehydrogenase (Mycobacterium tuberculosis)	BDBM119881 (K906-3584) Show SMILES CN(CC(=O)Nc1ccc(Br)c(C)c1)S(=O)(=O)c1cc(Br)cnc1N Show InChI InChI=1S/C15H16Br2N4O3S/c1-9-5-11(3-4-12(9)17)20-14(22)8-21(2)25(23,24)13-6-10(16)7-19-15(13)18/h3-7H,8H2,1-2H3,(H2,18,19)(H,20,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<100	n/a	n/a	n/a	n/a	n/a	n/a
Weill Cornell Medical College					Assay Description IC50 values were determined with serial dilutions (from 100 to 0.1 uM) of inhibitors by a spectrophotometric assay with DTNB, lipoamide, and NADH or ...				Biochemistry 52: 9375-84 (2013) Article DOI: 10.1021/bi401077f BindingDB Entry DOI: 10.7270/Q29K48X6
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50223092 (5-(4-(3-chloro-4-fluorophenylamino)quinazolin-6-yl...) Show SMILES OCCCC#Cc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1 Show InChI InChI=1S/C19H15ClFN3O/c20-16-11-14(6-7-17(16)21)24-19-15-10-13(4-2-1-3-9-25)5-8-18(15)22-12-23-19/h5-8,10-12,25H,1,3,9H2,(H,22,23,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	114	n/a	n/a	n/a	n/a	n/a	n/a
Development Center for Biotechnology Curated by ChEMBL					Assay Description Inhibition of EGFR				Bioorg Med Chem Lett 17: 6373-7 (2007) Article DOI: 10.1016/j.bmcl.2007.08.061 BindingDB Entry DOI: 10.7270/Q25Q4VT1
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50223085 (CHEMBL249509 | N-(3-chloro-4-fluorophenyl)-6-ethyn...) Show SMILES Fc1ccc(Nc2ncnc3ccc(cc23)C#C)cc1Cl Show InChI InChI=1S/C16H9ClFN3/c1-2-10-3-6-15-12(7-10)16(20-9-19-15)21-11-4-5-14(18)13(17)8-11/h1,3-9H,(H,19,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	127	n/a	n/a	n/a	n/a	n/a	n/a
Development Center for Biotechnology Curated by ChEMBL					Assay Description Inhibition of EGFR				Bioorg Med Chem Lett 17: 6373-7 (2007) Article DOI: 10.1016/j.bmcl.2007.08.061 BindingDB Entry DOI: 10.7270/Q25Q4VT1
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50223093 (4-(4-(3-chloro-4-fluorophenylamino)quinazolin-6-yl...) Show SMILES CC(C)(O)C#Cc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1 Show InChI InChI=1S/C19H15ClFN3O/c1-19(2,25)8-7-12-3-6-17-14(9-12)18(23-11-22-17)24-13-4-5-16(21)15(20)10-13/h3-6,9-11,25H,1-2H3,(H,22,23,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	152	n/a	n/a	n/a	n/a	n/a	n/a
Development Center for Biotechnology Curated by ChEMBL					Assay Description Inhibition of EGFR				Bioorg Med Chem Lett 17: 6373-7 (2007) Article DOI: 10.1016/j.bmcl.2007.08.061 BindingDB Entry DOI: 10.7270/Q25Q4VT1
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50223088 (4-(4-(3-chloro-4-fluorophenylamino)quinazolin-6-yl...) Show SMILES OCCC#Cc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1 Show InChI InChI=1S/C18H13ClFN3O/c19-15-10-13(5-6-16(15)20)23-18-14-9-12(3-1-2-8-24)4-7-17(14)21-11-22-18/h4-7,9-11,24H,2,8H2,(H,21,22,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	186	n/a	n/a	n/a	n/a	n/a	n/a
Development Center for Biotechnology Curated by ChEMBL					Assay Description Inhibition of EGFR				Bioorg Med Chem Lett 17: 6373-7 (2007) Article DOI: 10.1016/j.bmcl.2007.08.061 BindingDB Entry DOI: 10.7270/Q25Q4VT1
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50223086 (4-(3-(6,7-dimethoxyquinazolin-4-ylamino)phenyl)-2-...) Show SMILES COc1cc2ncnc(Nc3cccc(c3)C#CC(C)(C)O)c2cc1OC Show InChI InChI=1S/C21H21N3O3/c1-21(2,25)9-8-14-6-5-7-15(10-14)24-20-16-11-18(26-3)19(27-4)12-17(16)22-13-23-20/h5-7,10-13,25H,1-4H3,(H,22,23,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	206	n/a	n/a	n/a	n/a	n/a	n/a
Development Center for Biotechnology Curated by ChEMBL					Assay Description Inhibition of EGFR				Bioorg Med Chem Lett 17: 6373-7 (2007) Article DOI: 10.1016/j.bmcl.2007.08.061 BindingDB Entry DOI: 10.7270/Q25Q4VT1
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50223094 (CHEMBL249511 | N-(3-chloro-4-fluorophenyl)-6-(2-ph...) Show SMILES Fc1ccc(Nc2ncnc3ccc(cc23)C#Cc2ccccc2)cc1Cl Show InChI InChI=1S/C22H13ClFN3/c23-19-13-17(9-10-20(19)24)27-22-18-12-16(8-11-21(18)25-14-26-22)7-6-15-4-2-1-3-5-15/h1-5,8-14H,(H,25,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	331	n/a	n/a	n/a	n/a	n/a	n/a
Development Center for Biotechnology Curated by ChEMBL					Assay Description Inhibition of EGFR				Bioorg Med Chem Lett 17: 6373-7 (2007) Article DOI: 10.1016/j.bmcl.2007.08.061 BindingDB Entry DOI: 10.7270/Q25Q4VT1
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50223091 (4-(3-(6,7-dimethoxyquinazolin-4-ylamino)phenyl)but...) Show SMILES COc1cc2ncnc(Nc3cccc(c3)C#CCCO)c2cc1OC Show InChI InChI=1S/C20H19N3O3/c1-25-18-11-16-17(12-19(18)26-2)21-13-22-20(16)23-15-8-5-7-14(10-15)6-3-4-9-24/h5,7-8,10-13,24H,4,9H2,1-2H3,(H,21,22,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	402	n/a	n/a	n/a	n/a	n/a	n/a
Development Center for Biotechnology Curated by ChEMBL					Assay Description Inhibition of EGFR				Bioorg Med Chem Lett 17: 6373-7 (2007) Article DOI: 10.1016/j.bmcl.2007.08.061 BindingDB Entry DOI: 10.7270/Q25Q4VT1
					More data for this Ligand-Target Pair

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