Compile Data Set for Download or QSAR

Found 16 hits with Last Name = 'yun' and Initial = 'lh'   

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
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50067593 (CHEBI:44032 | Crixivan | Indinavir | L-735524 | MK...) Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r| Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
Beijing Institute of Biotechnology Curated by ChEMBL					Assay Description Inhibition of HIV1 recombinant protease				Eur J Med Chem 45: 4096-103 (2010) Article DOI: 10.1016/j.ejmech.2010.05.070 BindingDB Entry DOI: 10.7270/Q2C53PP4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM16034 (1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)N(C)S(C)(=O)=O)c1ccccc1 |r| Show InChI InChI=1S/C31H38N4O5S/c1-21(23-12-8-5-9-13-23)33-30(37)24-17-25(19-27(18-24)35(2)41(3,39)40)31(38)34-28(16-22-10-6-4-7-11-22)29(36)20-32-26-14-15-26/h4-13,17-19,21,26,28-29,32,36H,14-16,20H2,1-3H3,(H,33,37)(H,34,38)/t21-,28+,29-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Beijing Institute of Pharmacology and Toxicology Curated by ChEMBL					Assay Description Inhibition of recombinant human BACE1 proteolytic activity				Bioorg Med Chem Lett 22: 1408-14 (2012) Article DOI: 10.1016/j.bmcl.2011.12.034 BindingDB Entry DOI: 10.7270/Q24Q7VGC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM16034 (1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)N(C)S(C)(=O)=O)c1ccccc1 |r| Show InChI InChI=1S/C31H38N4O5S/c1-21(23-12-8-5-9-13-23)33-30(37)24-17-25(19-27(18-24)35(2)41(3,39)40)31(38)34-28(16-22-10-6-4-7-11-22)29(36)20-32-26-14-15-26/h4-13,17-19,21,26,28-29,32,36H,14-16,20H2,1-3H3,(H,33,37)(H,34,38)/t21-,28+,29-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Beijing Institute of Pharmacology and Toxicology Curated by ChEMBL					Assay Description Inhibition of BACE1				Bioorg Med Chem Lett 22: 1408-14 (2012) Article DOI: 10.1016/j.bmcl.2011.12.034 BindingDB Entry DOI: 10.7270/Q24Q7VGC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM16034 (1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)N(C)S(C)(=O)=O)c1ccccc1 |r| Show InChI InChI=1S/C31H38N4O5S/c1-21(23-12-8-5-9-13-23)33-30(37)24-17-25(19-27(18-24)35(2)41(3,39)40)31(38)34-28(16-22-10-6-4-7-11-22)29(36)20-32-26-14-15-26/h4-13,17-19,21,26,28-29,32,36H,14-16,20H2,1-3H3,(H,33,37)(H,34,38)/t21-,28+,29-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	19.9	n/a	n/a	n/a	n/a	n/a	n/a
Beijing Institute of Pharmacology and Toxicology Curated by ChEMBL					Assay Description Inhibition of recombinant human BACE1 using Eu-CEVNLDAEFK-Qsy7 as substrate by HTRF assay				Bioorg Med Chem Lett 22: 1408-14 (2012) Article DOI: 10.1016/j.bmcl.2011.12.034 BindingDB Entry DOI: 10.7270/Q24Q7VGC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM16034 (1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)N(C)S(C)(=O)=O)c1ccccc1 |r| Show InChI InChI=1S/C31H38N4O5S/c1-21(23-12-8-5-9-13-23)33-30(37)24-17-25(19-27(18-24)35(2)41(3,39)40)31(38)34-28(16-22-10-6-4-7-11-22)29(36)20-32-26-14-15-26/h4-13,17-19,21,26,28-29,32,36H,14-16,20H2,1-3H3,(H,33,37)(H,34,38)/t21-,28+,29-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	29	n/a	n/a	n/a	n/a	n/a	n/a
Beijing Institute of Pharmacology and Toxicology Curated by ChEMBL					Assay Description Inhibition of BACE1 expressed in HEK293T cells co-transfected APP with NFEV mutation at proteolytic site by sAPP_NF cell based assay				Bioorg Med Chem Lett 22: 1408-14 (2012) Article DOI: 10.1016/j.bmcl.2011.12.034 BindingDB Entry DOI: 10.7270/Q24Q7VGC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM16034 (1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)N(C)S(C)(=O)=O)c1ccccc1 |r| Show InChI InChI=1S/C31H38N4O5S/c1-21(23-12-8-5-9-13-23)33-30(37)24-17-25(19-27(18-24)35(2)41(3,39)40)31(38)34-28(16-22-10-6-4-7-11-22)29(36)20-32-26-14-15-26/h4-13,17-19,21,26,28-29,32,36H,14-16,20H2,1-3H3,(H,33,37)(H,34,38)/t21-,28+,29-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	45	n/a	n/a	n/a	n/a	n/a	n/a
Beijing Institute of Pharmacology and Toxicology Curated by ChEMBL					Assay Description Inhibition of recombinant human BACE1 expressed in CHO cells co-transfected with human APP with Swedish mutation assessed as amyloid beta1-40 secreti...				Bioorg Med Chem Lett 22: 1408-14 (2012) Article DOI: 10.1016/j.bmcl.2011.12.034 BindingDB Entry DOI: 10.7270/Q24Q7VGC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50070942 ((-)-Epigallocatechin gallate | (-)-Epigallocatechi...) Show SMILES Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1cc(O)c(O)c(O)c1 |r| Show InChI InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	757	n/a	n/a	n/a	n/a	n/a	n/a
Beijing Institute of Pharmacology and Toxicology Curated by ChEMBL					Assay Description Inhibition of recombinant human BACE1 using Eu-CEVNLDAEFK-Qsy7 as substrate by HTRF assay				Bioorg Med Chem Lett 22: 1408-14 (2012) Article DOI: 10.1016/j.bmcl.2011.12.034 BindingDB Entry DOI: 10.7270/Q24Q7VGC
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50070942 ((-)-Epigallocatechin gallate | (-)-Epigallocatechi...) Show SMILES Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1cc(O)c(O)c(O)c1 |r| Show InChI InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
Beijing Institute of Pharmacology and Toxicology Curated by ChEMBL					Assay Description Inhibition of BACE1 using Rh-EVNLDAEFK-Quencher as substrate				Bioorg Med Chem Lett 22: 1408-14 (2012) Article DOI: 10.1016/j.bmcl.2011.12.034 BindingDB Entry DOI: 10.7270/Q24Q7VGC
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50364303 (CHEMBL1952315) Show SMILES OCCN(CCO)c1ccc(NC(=O)c2cnc3cc(Cl)cc(Cl)c3c2O)cc1 Show InChI InChI=1S/C20H19Cl2N3O4/c21-12-9-16(22)18-17(10-12)23-11-15(19(18)28)20(29)24-13-1-3-14(4-2-13)25(5-7-26)6-8-27/h1-4,9-11,26-27H,5-8H2,(H,23,28)(H,24,29)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.27E+3	n/a	n/a	n/a	n/a	n/a	n/a
Beijing Institute of Pharmacology and Toxicology Curated by ChEMBL					Assay Description Inhibition of recombinant human BACE1 using Eu-CEVNLDAEFK-Qsy7 as substrate by HTRF assay				Bioorg Med Chem Lett 22: 1408-14 (2012) Article DOI: 10.1016/j.bmcl.2011.12.034 BindingDB Entry DOI: 10.7270/Q24Q7VGC
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50364304 (CHEMBL1952316) Show SMILES CSc1ccc2c(O)c(cnc2c1)C(=O)Nc1ccc(cc1)N(CCO)CCO Show InChI InChI=1S/C21H23N3O4S/c1-29-16-6-7-17-19(12-16)22-13-18(20(17)27)21(28)23-14-2-4-15(5-3-14)24(8-10-25)9-11-26/h2-7,12-13,25-26H,8-11H2,1H3,(H,22,27)(H,23,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.81E+3	n/a	n/a	n/a	n/a	n/a	n/a
Beijing Institute of Pharmacology and Toxicology Curated by ChEMBL					Assay Description Inhibition of recombinant human BACE1 using Eu-CEVNLDAEFK-Qsy7 as substrate by HTRF assay				Bioorg Med Chem Lett 22: 1408-14 (2012) Article DOI: 10.1016/j.bmcl.2011.12.034 BindingDB Entry DOI: 10.7270/Q24Q7VGC
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50364305 (CHEMBL1952317) Show SMILES CSc1cccc2c(O)c(cnc12)C(=O)Nc1ccc(cc1)N(CCO)CCO Show InChI InChI=1S/C21H23N3O4S/c1-29-18-4-2-3-16-19(18)22-13-17(20(16)27)21(28)23-14-5-7-15(8-6-14)24(9-11-25)10-12-26/h2-8,13,25-26H,9-12H2,1H3,(H,22,27)(H,23,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.84E+3	n/a	n/a	n/a	n/a	n/a	n/a
Beijing Institute of Pharmacology and Toxicology Curated by ChEMBL					Assay Description Inhibition of recombinant human BACE1 using Eu-CEVNLDAEFK-Qsy7 as substrate by HTRF assay				Bioorg Med Chem Lett 22: 1408-14 (2012) Article DOI: 10.1016/j.bmcl.2011.12.034 BindingDB Entry DOI: 10.7270/Q24Q7VGC
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM1434 (11-cyclopropyl-5,11-dihydro-4-methyl-6H-dipyrido[3...) Show SMILES Cc1ccnc2N(C3CC3)c3ncccc3C(=O)Nc12 Show InChI InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.32E+4	n/a	n/a	n/a	n/a	n/a	n/a
Beijing Institute of Biotechnology Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase after 1 hr by ELISA				Eur J Med Chem 45: 4096-103 (2010) Article DOI: 10.1016/j.ejmech.2010.05.070 BindingDB Entry DOI: 10.7270/Q2C53PP4
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50482685 (CHEMBL1241554) Show SMILES [H][C@@]12C3C=CC(C4CC34)[C@]1([H])C(=O)N(NC(=O)c1ccc(Cn3cnc4ccccc34)cc1)C2=O |r,c:3,TLB:7:8:3.4:1.9,7:6:3.4:1.9,THB:11:9:3.4:8.6| Show InChI InChI=1S/C26H22N4O3/c31-24(15-7-5-14(6-8-15)12-29-13-27-20-3-1-2-4-21(20)29)28-30-25(32)22-16-9-10-17(19-11-18(16)19)23(22)26(30)33/h1-10,13,16-19,22-23H,11-12H2,(H,28,31)/t16?,17?,18?,19?,22-,23+	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.14E+5	n/a	n/a	n/a	n/a	n/a	n/a
Beijing Institute of Biotechnology Curated by ChEMBL					Assay Description Inhibition of HIV1 recombinant protease				Eur J Med Chem 45: 4096-103 (2010) Article DOI: 10.1016/j.ejmech.2010.05.070 BindingDB Entry DOI: 10.7270/Q2C53PP4
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50482685 (CHEMBL1241554) Show SMILES [H][C@@]12C3C=CC(C4CC34)[C@]1([H])C(=O)N(NC(=O)c1ccc(Cn3cnc4ccccc34)cc1)C2=O |r,c:3,TLB:7:8:3.4:1.9,7:6:3.4:1.9,THB:11:9:3.4:8.6| Show InChI InChI=1S/C26H22N4O3/c31-24(15-7-5-14(6-8-15)12-29-13-27-20-3-1-2-4-21(20)29)28-30-25(32)22-16-9-10-17(19-11-18(16)19)23(22)26(30)33/h1-10,13,16-19,22-23H,11-12H2,(H,28,31)/t16?,17?,18?,19?,22-,23+	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.28E+5	n/a	n/a	n/a	n/a	n/a	n/a
Beijing Institute of Biotechnology Curated by ChEMBL					Assay Description Inhibition of HIV1 integrase after 1 hr				Eur J Med Chem 45: 4096-103 (2010) Article DOI: 10.1016/j.ejmech.2010.05.070 BindingDB Entry DOI: 10.7270/Q2C53PP4
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50482685 (CHEMBL1241554) Show SMILES [H][C@@]12C3C=CC(C4CC34)[C@]1([H])C(=O)N(NC(=O)c1ccc(Cn3cnc4ccccc34)cc1)C2=O |r,c:3,TLB:7:8:3.4:1.9,7:6:3.4:1.9,THB:11:9:3.4:8.6| Show InChI InChI=1S/C26H22N4O3/c31-24(15-7-5-14(6-8-15)12-29-13-27-20-3-1-2-4-21(20)29)28-30-25(32)22-16-9-10-17(19-11-18(16)19)23(22)26(30)33/h1-10,13,16-19,22-23H,11-12H2,(H,28,31)/t16?,17?,18?,19?,22-,23+	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>4.57E+5	n/a	n/a	n/a	n/a	n/a	n/a
Beijing Institute of Biotechnology Curated by ChEMBL					Assay Description Inhibition of HIV1 reverse transcriptase after 1 hr by ELISA				Eur J Med Chem 45: 4096-103 (2010) Article DOI: 10.1016/j.ejmech.2010.05.070 BindingDB Entry DOI: 10.7270/Q2C53PP4
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16034 (1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...) Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)N(C)S(C)(=O)=O)c1ccccc1 |r| Show InChI InChI=1S/C31H38N4O5S/c1-21(23-12-8-5-9-13-23)33-30(37)24-17-25(19-27(18-24)35(2)41(3,39)40)31(38)34-28(16-22-10-6-4-7-11-22)29(36)20-32-26-14-15-26/h4-13,17-19,21,26,28-29,32,36H,14-16,20H2,1-3H3,(H,33,37)(H,34,38)/t21-,28+,29-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	n/a	43	n/a	n/a	n/a	n/a
Beijing Institute of Pharmacology and Toxicology Curated by ChEMBL					Assay Description Inhibition of BACE1 expressed in HEK293T cells co-transfected APP with NFEV mutation at proteolytic site assessed as amyloid EV40 secretion				Bioorg Med Chem Lett 22: 1408-14 (2012) Article DOI: 10.1016/j.bmcl.2011.12.034 BindingDB Entry DOI: 10.7270/Q24Q7VGC
					More data for this Ligand-Target Pair				3D Structure (crystal)