Compile Data Set for Download or QSAR

Found 11 hits with Last Name = 'cheng' and Initial = 'jp'   

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
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
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)