Compile Data Set for Download or QSAR

Found 93 hits with Last Name = 'gaspari' and Initial = 'p'   

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
Cathepsin E (Homo sapiens (Human))	BDBM50271627 (CHEMBL507651 | N'-[(1S,2S)-2-[(4S)-1-benzyl-5-oxoi...) Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCN(Cc2ccccc2)C1=O |r| Show InChI InChI=1S/C34H40F2N4O4/c1-4-11-39(12-5-2)33(43)26-14-22(3)13-25(18-26)32(42)38-29(17-24-15-27(35)19-28(36)16-24)31(41)30-34(44)40(21-37-30)20-23-9-7-6-8-10-23/h6-10,13-16,18-19,29-31,37,41H,4-5,11-12,17,20-21H2,1-3H3,(H,38,42)/t29-,30-,31-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Inhibition of cathepsin E				Bioorg Med Chem Lett 18: 3236-41 (2008) Article DOI: 10.1016/j.bmcl.2008.04.050 BindingDB Entry DOI: 10.7270/Q2PZ58MR
					More data for this Ligand-Target Pair
Cathepsin E (Homo sapiens (Human))	BDBM50271626 (CHEMBL509210 | N'-[(1S,2S)-2-[(2S)-4-benzyl-3-oxop...) Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCCN(Cc2ccccc2)C1=O |r| Show InChI InChI=1S/C35H42F2N4O4/c1-4-12-40(13-5-2)34(44)27-16-23(3)15-26(20-27)33(43)39-30(19-25-17-28(36)21-29(37)18-25)32(42)31-35(45)41(14-11-38-31)22-24-9-7-6-8-10-24/h6-10,15-18,20-21,30-32,38,42H,4-5,11-14,19,22H2,1-3H3,(H,39,43)/t30-,31-,32-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Inhibition of cathepsin E				Bioorg Med Chem Lett 18: 3236-41 (2008) Article DOI: 10.1016/j.bmcl.2008.04.050 BindingDB Entry DOI: 10.7270/Q2PZ58MR
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50271627 (CHEMBL507651 | N'-[(1S,2S)-2-[(4S)-1-benzyl-5-oxoi...) Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCN(Cc2ccccc2)C1=O |r| Show InChI InChI=1S/C34H40F2N4O4/c1-4-11-39(12-5-2)33(43)26-14-22(3)13-25(18-26)32(42)38-29(17-24-15-27(35)19-28(36)16-24)31(41)30-34(44)40(21-37-30)20-23-9-7-6-8-10-23/h6-10,13-16,18-19,29-31,37,41H,4-5,11-12,17,20-21H2,1-3H3,(H,38,42)/t29-,30-,31-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	32	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Inhibition of cathepsin D				Bioorg Med Chem Lett 18: 3236-41 (2008) Article DOI: 10.1016/j.bmcl.2008.04.050 BindingDB Entry DOI: 10.7270/Q2PZ58MR
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50271626 (CHEMBL509210 | N'-[(1S,2S)-2-[(2S)-4-benzyl-3-oxop...) Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCCN(Cc2ccccc2)C1=O |r| Show InChI InChI=1S/C35H42F2N4O4/c1-4-12-40(13-5-2)34(44)27-16-23(3)15-26(20-27)33(43)39-30(19-25-17-28(36)21-29(37)18-25)32(42)31-35(45)41(14-11-38-31)22-24-9-7-6-8-10-24/h6-10,15-18,20-21,30-32,38,42H,4-5,11-14,19,22H2,1-3H3,(H,39,43)/t30-,31-,32-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	47	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Inhibition of cathepsin D				Bioorg Med Chem Lett 18: 3236-41 (2008) Article DOI: 10.1016/j.bmcl.2008.04.050 BindingDB Entry DOI: 10.7270/Q2PZ58MR
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM24828 (Brassinin derivative, 16 | N-[2-(1H-indol-3-yl)eth...) Show SMILES S=C(NCCc1c[nH]c2ccccc12)SCc1ccc2ccccc2c1 Show InChI InChI=1S/C22H20N2S2/c25-22(23-12-11-19-14-24-21-8-4-3-7-20(19)21)26-15-16-9-10-17-5-1-2-6-18(17)13-16/h1-10,13-14,24H,11-12,15H2,(H,23,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	1.16E+4	-29.3	n/a	n/a	n/a	n/a	n/a	6.5	37
Bryn Mawr College					Assay Description The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...				J Med Chem 49: 684-92 (2006) Article DOI: 10.1021/jm0508888 BindingDB Entry DOI: 10.7270/Q2QR4VDZ
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM24825 ((benzylsulfanyl)-N-(1H-indol-3-ylmethyl)carbothioa...) Show SMILES S=C(NCc1c[nH]c2ccccc12)SCc1ccccc1 Show InChI InChI=1S/C17H16N2S2/c20-17(21-12-13-6-2-1-3-7-13)19-11-14-10-18-16-9-5-4-8-15(14)16/h1-10,18H,11-12H2,(H,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	1.32E+4	-29.0	n/a	n/a	n/a	n/a	n/a	6.5	37
Bryn Mawr College					Assay Description The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...				J Med Chem 49: 684-92 (2006) Article DOI: 10.1021/jm0508888 BindingDB Entry DOI: 10.7270/Q2QR4VDZ
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM24827 ((benzylsulfanyl)-N-[2-(1H-indol-3-yl)ethyl]carboth...) Show SMILES S=C(NCCc1c[nH]c2ccccc12)SCc1ccccc1 Show InChI InChI=1S/C18H18N2S2/c21-18(22-13-14-6-2-1-3-7-14)19-11-10-15-12-20-17-9-5-4-8-16(15)17/h1-9,12,20H,10-11,13H2,(H,19,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	1.72E+4	-28.3	n/a	n/a	n/a	n/a	n/a	6.5	37
Bryn Mawr College					Assay Description The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...				J Med Chem 49: 684-92 (2006) Article DOI: 10.1021/jm0508888 BindingDB Entry DOI: 10.7270/Q2QR4VDZ
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM24830 (Brassinin derivative, 18 | N-[2-(1H-indol-3-yl)eth...) Show SMILES S=C(NCCc1c[nH]c2ccccc12)SCc1ccncc1 Show InChI InChI=1S/C17H17N3S2/c21-17(22-12-13-5-8-18-9-6-13)19-10-7-14-11-20-16-4-2-1-3-15(14)16/h1-6,8-9,11,20H,7,10,12H2,(H,19,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.05E+4	-27.8	n/a	n/a	n/a	n/a	n/a	6.5	37
Bryn Mawr College					Assay Description The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...				J Med Chem 49: 684-92 (2006) Article DOI: 10.1021/jm0508888 BindingDB Entry DOI: 10.7270/Q2QR4VDZ
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM24829 (Brassinin derivative, 17 | N-[2-(1H-indol-3-yl)eth...) Show SMILES S=C(NCCc1c[nH]c2ccccc12)SCc1cccnc1 Show InChI InChI=1S/C17H17N3S2/c21-17(22-12-13-4-3-8-18-10-13)19-9-7-14-11-20-16-6-2-1-5-15(14)16/h1-6,8,10-11,20H,7,9,12H2,(H,19,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.84E+4	-27.0	n/a	n/a	n/a	n/a	n/a	6.5	37
Bryn Mawr College					Assay Description The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...				J Med Chem 49: 684-92 (2006) Article DOI: 10.1021/jm0508888 BindingDB Entry DOI: 10.7270/Q2QR4VDZ
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM24816 (Brassinin derivative, 4 | N-[3-(1H-indol-3-yl)prop...) Show SMILES CSC(=S)NCCCc1c[nH]c2ccccc12 Show InChI InChI=1S/C13H16N2S2/c1-17-13(16)14-8-4-5-10-9-15-12-7-3-2-6-11(10)12/h2-3,6-7,9,15H,4-5,8H2,1H3,(H,14,16)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.40E+4	-26.5	n/a	n/a	n/a	n/a	n/a	6.5	37
Bryn Mawr College					Assay Description The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...				J Med Chem 49: 684-92 (2006) Article DOI: 10.1021/jm0508888 BindingDB Entry DOI: 10.7270/Q2QR4VDZ
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM24824 (Brassinin derivative, 12 | N-(1H-indol-3-ylmethyl)...) Show SMILES C=CCSC(=S)NCc1c[nH]c2ccccc12 Show InChI InChI=1S/C13H14N2S2/c1-2-7-17-13(16)15-9-10-8-14-12-6-4-3-5-11(10)12/h2-6,8,14H,1,7,9H2,(H,15,16)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	3.70E+4	-26.3	n/a	n/a	n/a	n/a	n/a	6.5	37
Bryn Mawr College					Assay Description The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...				J Med Chem 49: 684-92 (2006) Article DOI: 10.1021/jm0508888 BindingDB Entry DOI: 10.7270/Q2QR4VDZ
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM24815 (Brassinin derivative, 3 | N-[2-(1-benzothiophen-3-...) Show SMILES CSC(=S)NCCc1csc2ccccc12 Show InChI InChI=1S/C12H13NS3/c1-15-12(14)13-7-6-9-8-16-11-5-3-2-4-10(9)11/h2-5,8H,6-7H2,1H3,(H,13,14)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	4.10E+4	-26.1	n/a	n/a	n/a	n/a	n/a	6.5	37
Bryn Mawr College					Assay Description The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...				J Med Chem 49: 684-92 (2006) Article DOI: 10.1021/jm0508888 BindingDB Entry DOI: 10.7270/Q2QR4VDZ
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM24817 (Brassinin derivative, 5 | N-(2,3-dihydro-1H-inden-...) Show SMILES CSC(=S)NC1Cc2ccccc2C1 Show InChI InChI=1S/C11H13NS2/c1-14-11(13)12-10-6-8-4-2-3-5-9(8)7-10/h2-5,10H,6-7H2,1H3,(H,12,13)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	4.21E+4	-26.0	n/a	n/a	n/a	n/a	n/a	6.5	37
Bryn Mawr College					Assay Description The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...				J Med Chem 49: 684-92 (2006) Article DOI: 10.1021/jm0508888 BindingDB Entry DOI: 10.7270/Q2QR4VDZ
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM24819 ((methylsulfanyl)-N-(naphthalen-2-ylmethyl)carbothi...) Show SMILES CSC(=S)NCc1ccc2ccccc2c1 Show InChI InChI=1S/C13H13NS2/c1-16-13(15)14-9-10-6-7-11-4-2-3-5-12(11)8-10/h2-8H,9H2,1H3,(H,14,15)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	4.76E+4	-25.7	n/a	n/a	n/a	n/a	n/a	6.5	37
Bryn Mawr College					Assay Description The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...				J Med Chem 49: 684-92 (2006) Article DOI: 10.1021/jm0508888 BindingDB Entry DOI: 10.7270/Q2QR4VDZ
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM24821 ((methylsulfanyl)-N-(2-phenylethyl)carbothioamide |...) Show SMILES CSC(=S)NCCc1ccccc1 Show InChI InChI=1S/C10H13NS2/c1-13-10(12)11-8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,11,12)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	6.24E+4	-25.0	n/a	n/a	n/a	n/a	n/a	6.5	37
Bryn Mawr College					Assay Description The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...				J Med Chem 49: 684-92 (2006) Article DOI: 10.1021/jm0508888 BindingDB Entry DOI: 10.7270/Q2QR4VDZ
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM24820 (Brassinin derivative, 8 | N-benzyl(methylsulfanyl)...) Show SMILES CSC(=S)NCc1ccccc1 Show InChI InChI=1S/C9H11NS2/c1-12-9(11)10-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,10,11)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	7.24E+4	-24.6	n/a	n/a	n/a	n/a	n/a	6.5	37
Bryn Mawr College					Assay Description The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...				J Med Chem 49: 684-92 (2006) Article DOI: 10.1021/jm0508888 BindingDB Entry DOI: 10.7270/Q2QR4VDZ
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM24814 (Brassinin derivative, 2 | N-[2-(1H-indol-3-yl)ethy...) Show SMILES CSC(=S)NCCc1c[nH]c2ccccc12 Show InChI InChI=1S/C12H14N2S2/c1-16-12(15)13-7-6-9-8-14-11-5-3-2-4-10(9)11/h2-5,8,14H,6-7H2,1H3,(H,13,15)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	8.25E+4	-24.2	n/a	n/a	n/a	n/a	n/a	6.5	37
Bryn Mawr College					Assay Description The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...				J Med Chem 49: 684-92 (2006) Article DOI: 10.1021/jm0508888 BindingDB Entry DOI: 10.7270/Q2QR4VDZ
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM24813 (Brassinin, 1 | N-(1H-indol-3-ylmethyl)(methylsulfa...) Show SMILES CSC(=S)NCc1c[nH]c2ccccc12 Show InChI InChI=1S/C11H12N2S2/c1-15-11(14)13-7-8-6-12-10-5-3-2-4-9(8)10/h2-6,12H,7H2,1H3,(H,13,14)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	9.77E+4	-23.8	n/a	n/a	n/a	n/a	n/a	6.5	37
Bryn Mawr College					Assay Description The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...				J Med Chem 49: 684-92 (2006) Article DOI: 10.1021/jm0508888 BindingDB Entry DOI: 10.7270/Q2QR4VDZ
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM24822 (Brassinin derivative, 10 | N-[2-(4-fluorophenyl)et...) Show SMILES CSC(=S)NCCc1ccc(F)cc1 Show InChI InChI=1S/C10H12FNS2/c1-14-10(13)12-7-6-8-2-4-9(11)5-3-8/h2-5H,6-7H2,1H3,(H,12,13)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.49E+5	-22.7	n/a	n/a	n/a	n/a	n/a	6.5	37
Bryn Mawr College					Assay Description The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...				J Med Chem 49: 684-92 (2006) Article DOI: 10.1021/jm0508888 BindingDB Entry DOI: 10.7270/Q2QR4VDZ
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM24818 (Brassinin derivative, 6 | N-(adamantan-2-yl)(methy...) Show SMILES CSC(=S)NC1C2CC3CC(C2)CC1C3 |TLB:4:5:8.7.14:10.11.12,14:13:9.8.7:11,THB:4:5:9.8.7:11,9:8:5:10.11.12,9:10:5:8.7.14,14:8:11:5.13.12,(2.8,2.34,;1.58,1.4,;.16,1.97,;-.06,3.5,;-1.06,1.02,;-2.48,1.6,;-2.8,.35,;-4.35,.27,;-6.36,1.56,;-7.42,.47,;-5.99,.53,;-3.89,-.74,;-5.45,2.65,;-4.01,3.05,;-6.03,2.85,)| Show InChI InChI=1S/C12H19NS2/c1-15-12(14)13-11-9-3-7-2-8(5-9)6-10(11)4-7/h7-11H,2-6H2,1H3,(H,13,14)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.80E+5	-22.2	n/a	n/a	n/a	n/a	n/a	6.5	37
Bryn Mawr College					Assay Description The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...				J Med Chem 49: 684-92 (2006) Article DOI: 10.1021/jm0508888 BindingDB Entry DOI: 10.7270/Q2QR4VDZ
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM24834 (N-(1H-indol-3-ylmethyl)propanethioamide | thioamid...) Show SMILES CCC(=S)NCc1c[nH]c2ccccc12 Show InChI InChI=1S/C12H14N2S/c1-2-12(15)14-8-9-7-13-11-6-4-3-5-10(9)11/h3-7,13H,2,8H2,1H3,(H,14,15)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.02E+5	-21.9	n/a	n/a	n/a	n/a	n/a	6.5	37
Bryn Mawr College					Assay Description The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...				J Med Chem 49: 684-92 (2006) Article DOI: 10.1021/jm0508888 BindingDB Entry DOI: 10.7270/Q2QR4VDZ
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM24836 (4-(1H-indol-3-ylmethyl)-2-methyl-1,3-thiazole | th...) Show SMILES Cc1nc(Cc2c[nH]c3ccccc23)cs1 Show InChI InChI=1S/C13H12N2S/c1-9-15-11(8-16-9)6-10-7-14-13-5-3-2-4-12(10)13/h2-5,7-8,14H,6H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	3.29E+5	-20.7	n/a	n/a	n/a	n/a	n/a	6.5	37
Bryn Mawr College					Assay Description The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...				J Med Chem 49: 684-92 (2006) Article DOI: 10.1021/jm0508888 BindingDB Entry DOI: 10.7270/Q2QR4VDZ
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM24832 (1-[2-(1H-indol-3-yl)ethyl]-3-methylthiourea | thio...) Show SMILES CNC(=S)NCCc1c[nH]c2ccccc12 Show InChI InChI=1S/C12H15N3S/c1-13-12(16)14-7-6-9-8-15-11-5-3-2-4-10(9)11/h2-5,8,15H,6-7H2,1H3,(H2,13,14,16)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	3.42E+5	-20.6	n/a	n/a	n/a	n/a	n/a	6.5	37
Bryn Mawr College					Assay Description The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...				J Med Chem 49: 684-92 (2006) Article DOI: 10.1021/jm0508888 BindingDB Entry DOI: 10.7270/Q2QR4VDZ
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM24826 ((hexylsulfanyl)-N-(1H-indol-3-ylmethyl)carbothioam...) Show SMILES CCCCCCSC(=S)NCc1c[nH]c2ccccc12 Show InChI InChI=1S/C16H22N2S2/c1-2-3-4-7-10-20-16(19)18-12-13-11-17-15-9-6-5-8-14(13)15/h5-6,8-9,11,17H,2-4,7,10,12H2,1H3,(H,18,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	3.64E+5	-20.4	n/a	n/a	n/a	n/a	n/a	6.5	37
Bryn Mawr College					Assay Description The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...				J Med Chem 49: 684-92 (2006) Article DOI: 10.1021/jm0508888 BindingDB Entry DOI: 10.7270/Q2QR4VDZ
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM24823 (Brassinin derivative, 11 | N-methyl(methylsulfanyl...) Show SMILES CSC(=S)N(C)CCc1ccccc1 Show InChI InChI=1S/C11H15NS2/c1-12(11(13)14-2)9-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.27E+6	-17.2	n/a	n/a	n/a	n/a	n/a	6.5	37
Bryn Mawr College					Assay Description The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...				J Med Chem 49: 684-92 (2006) Article DOI: 10.1021/jm0508888 BindingDB Entry DOI: 10.7270/Q2QR4VDZ
					More data for this Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1 (Homo sapiens (Human))	BDBM24835 (4-(1H-indol-3-ylmethyl)-1,3-thiazole | thiazole, 2...) Show SMILES C(c1cscn1)c1c[nH]c2ccccc12 Show InChI InChI=1S/C12H10N2S/c1-2-4-12-11(3-1)9(6-13-12)5-10-7-15-8-14-10/h1-4,6-8,13H,5H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.29E+6	-17.2	n/a	n/a	n/a	n/a	n/a	6.5	37
Bryn Mawr College					Assay Description The IC50 inhibition assays were performed in a 96-well microtiter plate format using purified recombinant IDO, which was added to the substrate, L-tr...				J Med Chem 49: 684-92 (2006) Article DOI: 10.1021/jm0508888 BindingDB Entry DOI: 10.7270/Q2QR4VDZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50271628 (CHEMBL510659 | N-((1S,2S)-1-((S)-4-benzyl-3-oxopip...) Show SMILES COC[C@H]1CCCN1C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCCN(Cc2ccccc2)C1=O |r| Show InChI InChI=1S/C35H40F2N4O5/c1-22-13-25(18-26(14-22)34(44)41-11-6-9-29(41)21-46-2)33(43)39-30(17-24-15-27(36)19-28(37)16-24)32(42)31-35(45)40(12-10-38-31)20-23-7-4-3-5-8-23/h3-5,7-8,13-16,18-19,29-32,38,42H,6,9-12,17,20-21H2,1-2H3,(H,39,43)/t29-,30+,31+,32+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin)				Bioorg Med Chem Lett 18: 3236-41 (2008) Article DOI: 10.1016/j.bmcl.2008.04.050 BindingDB Entry DOI: 10.7270/Q2PZ58MR
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50271629 (CHEMBL451950 | N-((1S,2S)-1-((S)-1-benzyl-5-oxoimi...) Show SMILES COC[C@H]1CCCN1C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCN(Cc2ccccc2)C1=O |r| Show InChI InChI=1S/C34H38F2N4O5/c1-21-11-24(16-25(12-21)33(43)40-10-6-9-28(40)19-45-2)32(42)38-29(15-23-13-26(35)17-27(36)14-23)31(41)30-34(44)39(20-37-30)18-22-7-4-3-5-8-22/h3-5,7-8,11-14,16-17,28-31,37,41H,6,9-10,15,18-20H2,1-2H3,(H,38,42)/t28-,29+,30+,31+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin)				Bioorg Med Chem Lett 18: 3236-41 (2008) Article DOI: 10.1016/j.bmcl.2008.04.050 BindingDB Entry DOI: 10.7270/Q2PZ58MR
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50271631 (CHEMBL511110 | N-((1S,2S)-1-((S)-4-benzyl-3-oxopip...) Show SMILES COC[C@H]1CCCN1C(=O)c1cncc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCCN(Cc2ccccc2)C1=O |r| Show InChI InChI=1S/C33H37F2N5O5/c1-45-20-27-8-5-10-40(27)32(43)24-15-23(17-36-18-24)31(42)38-28(14-22-12-25(34)16-26(35)13-22)30(41)29-33(44)39(11-9-37-29)19-21-6-3-2-4-7-21/h2-4,6-7,12-13,15-18,27-30,37,41H,5,8-11,14,19-20H2,1H3,(H,38,42)/t27-,28+,29+,30+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin)				Bioorg Med Chem Lett 18: 3236-41 (2008) Article DOI: 10.1016/j.bmcl.2008.04.050 BindingDB Entry DOI: 10.7270/Q2PZ58MR
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50271626 (CHEMBL509210 | N'-[(1S,2S)-2-[(2S)-4-benzyl-3-oxop...) Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCCN(Cc2ccccc2)C1=O |r| Show InChI InChI=1S/C35H42F2N4O4/c1-4-12-40(13-5-2)34(44)27-16-23(3)15-26(20-27)33(43)39-30(19-25-17-28(36)21-29(37)18-25)32(42)31-35(45)41(14-11-38-31)22-24-9-7-6-8-10-24/h6-10,15-18,20-21,30-32,38,42H,4-5,11-14,19,22H2,1-3H3,(H,39,43)/t30-,31-,32-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin)				Bioorg Med Chem Lett 18: 3236-41 (2008) Article DOI: 10.1016/j.bmcl.2008.04.050 BindingDB Entry DOI: 10.7270/Q2PZ58MR
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50271705 ((4R)-N-((1S,2S)-1-((S)-4-benzyl-3-oxopiperazin-2-y...) Show SMILES CCCCN1CC([C@@H](CC)C1=O)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCCN(Cc2ccccc2)C1=O |r| Show InChI InChI=1S/C31H40F2N4O4/c1-3-5-12-36-19-25(24(4-2)30(36)40)29(39)35-26(16-21-14-22(32)17-23(33)15-21)28(38)27-31(41)37(13-11-34-27)18-20-9-7-6-8-10-20/h6-10,14-15,17,24-28,34,38H,3-5,11-13,16,18-19H2,1-2H3,(H,35,39)/t24-,25?,26+,27+,28+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin)				Bioorg Med Chem Lett 18: 3236-41 (2008) Article DOI: 10.1016/j.bmcl.2008.04.050 BindingDB Entry DOI: 10.7270/Q2PZ58MR
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50271630 (CHEMBL453413 | N-((1S,2S)-1-((S)-4-benzyl-3-oxopip...) Show SMILES COC[C@H]1CCCN1C(=O)c1cc(OC)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCCN(Cc2ccccc2)C1=O |r| Show InChI InChI=1S/C35H40F2N4O6/c1-46-21-28-9-6-11-41(28)34(44)25-16-24(17-29(18-25)47-2)33(43)39-30(15-23-13-26(36)19-27(37)14-23)32(42)31-35(45)40(12-10-38-31)20-22-7-4-3-5-8-22/h3-5,7-8,13-14,16-19,28,30-32,38,42H,6,9-12,15,20-21H2,1-2H3,(H,39,43)/t28-,30+,31+,32+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin)				Bioorg Med Chem Lett 18: 3236-41 (2008) Article DOI: 10.1016/j.bmcl.2008.04.050 BindingDB Entry DOI: 10.7270/Q2PZ58MR
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50271703 (CHEMBL491071 | N-((1S,2S)-1-((S)-4-benzyl-3-oxopip...) Show SMILES CCCCN1CC(CC1=O)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCCN(Cc2ccccc2)C1=O |r| Show InChI InChI=1S/C29H36F2N4O4/c1-2-3-10-34-18-21(15-25(34)36)28(38)33-24(14-20-12-22(30)16-23(31)13-20)27(37)26-29(39)35(11-9-32-26)17-19-7-5-4-6-8-19/h4-8,12-13,16,21,24,26-27,32,37H,2-3,9-11,14-15,17-18H2,1H3,(H,33,38)/t21?,24-,26-,27-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin)				Bioorg Med Chem Lett 18: 3236-41 (2008) Article DOI: 10.1016/j.bmcl.2008.04.050 BindingDB Entry DOI: 10.7270/Q2PZ58MR
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50271862 (CHEMBL445721 | N1-((1S,2S)-1-((S)-4-(2-methoxybenz...) Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCCN(Cc2ccccc2OC)C1=O |r| Show InChI InChI=1S/C36H44F2N4O5/c1-5-12-41(13-6-2)35(45)27-16-23(3)15-26(20-27)34(44)40-30(19-24-17-28(37)21-29(38)18-24)33(43)32-36(46)42(14-11-39-32)22-25-9-7-8-10-31(25)47-4/h7-10,15-18,20-21,30,32-33,39,43H,5-6,11-14,19,22H2,1-4H3,(H,40,44)/t30-,32-,33-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin)				Bioorg Med Chem Lett 18: 3236-41 (2008) Article DOI: 10.1016/j.bmcl.2008.04.050 BindingDB Entry DOI: 10.7270/Q2PZ58MR
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50271627 (CHEMBL507651 | N'-[(1S,2S)-2-[(4S)-1-benzyl-5-oxoi...) Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCN(Cc2ccccc2)C1=O |r| Show InChI InChI=1S/C34H40F2N4O4/c1-4-11-39(12-5-2)33(43)26-14-22(3)13-25(18-26)32(42)38-29(17-24-15-27(35)19-28(36)16-24)31(41)30-34(44)40(21-37-30)20-23-9-7-6-8-10-23/h6-10,13-16,18-19,29-31,37,41H,4-5,11-12,17,20-21H2,1-3H3,(H,38,42)/t29-,30-,31-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin)				Bioorg Med Chem Lett 18: 3236-41 (2008) Article DOI: 10.1016/j.bmcl.2008.04.050 BindingDB Entry DOI: 10.7270/Q2PZ58MR
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50227337 (CHEMBL257278 | N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-...) Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@H](CCN1)OCC |r| Show InChI InChI=1S/C31H43F2N3O4/c1-5-10-36(11-6-2)31(39)23-13-20(4)12-22(17-23)30(38)35-28(16-21-14-24(32)18-25(33)15-21)29(37)27-19-26(40-7-3)8-9-34-27/h12-15,17-18,26-29,34,37H,5-11,16,19H2,1-4H3,(H,35,38)/t26-,27+,28-,29+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin)				Bioorg Med Chem Lett 18: 3236-41 (2008) Article DOI: 10.1016/j.bmcl.2008.04.050 BindingDB Entry DOI: 10.7270/Q2PZ58MR
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50271632 (CHEMBL490463 | N-((1S,2S)-1-((S)-4-benzyl-3-oxopip...) Show SMILES CCCN1CC(CC1=O)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCCN(Cc2ccccc2)C1=O |r| Show InChI InChI=1S/C28H34F2N4O4/c1-2-9-33-17-20(14-24(33)35)27(37)32-23(13-19-11-21(29)15-22(30)12-19)26(36)25-28(38)34(10-8-31-25)16-18-6-4-3-5-7-18/h3-7,11-12,15,20,23,25-26,31,36H,2,8-10,13-14,16-17H2,1H3,(H,32,37)/t20?,23-,25-,26-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin)				Bioorg Med Chem Lett 18: 3236-41 (2008) Article DOI: 10.1016/j.bmcl.2008.04.050 BindingDB Entry DOI: 10.7270/Q2PZ58MR
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50271810 (CHEMBL491660 | N-((1S,2S)-1-((S)-4-benzyl-3-oxopip...) Show SMILES CCCN1CC(N(CC)C1=O)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCCN(Cc2ccccc2)C1=O |r| Show InChI InChI=1S/C29H37F2N5O4/c1-3-11-35-18-24(36(4-2)29(35)40)27(38)33-23(15-20-13-21(30)16-22(31)14-20)26(37)25-28(39)34(12-10-32-25)17-19-8-6-5-7-9-19/h5-9,13-14,16,23-26,32,37H,3-4,10-12,15,17-18H2,1-2H3,(H,33,38)/t23-,24?,25-,26-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin)				Bioorg Med Chem Lett 18: 3236-41 (2008) Article DOI: 10.1016/j.bmcl.2008.04.050 BindingDB Entry DOI: 10.7270/Q2PZ58MR
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50271861 (CHEMBL507571 | N1-((1S,2S)-1-((S)-4-(cyclopropylme...) Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCCN(CC2CC2)C1=O |r| Show InChI InChI=1S/C32H42F2N4O4/c1-4-9-37(10-5-2)31(41)24-13-20(3)12-23(17-24)30(40)36-27(16-22-14-25(33)18-26(34)15-22)29(39)28-32(42)38(11-8-35-28)19-21-6-7-21/h12-15,17-18,21,27-29,35,39H,4-11,16,19H2,1-3H3,(H,36,40)/t27-,28-,29-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin)				Bioorg Med Chem Lett 18: 3236-41 (2008) Article DOI: 10.1016/j.bmcl.2008.04.050 BindingDB Entry DOI: 10.7270/Q2PZ58MR
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50271768 (CHEMBL491659 | N-((1S,2S)-1-((S)-4-benzyl-3-oxopip...) Show SMILES O[C@@H]([C@H](Cc1cc(F)cc(F)c1)NC(=O)C1CN(CC2CC2)C(=O)C1)[C@@H]1NCCN(Cc2ccccc2)C1=O |r| Show InChI InChI=1S/C29H34F2N4O4/c30-22-10-20(11-23(31)14-22)12-24(33-28(38)21-13-25(36)35(17-21)16-19-6-7-19)27(37)26-29(39)34(9-8-32-26)15-18-4-2-1-3-5-18/h1-5,10-11,14,19,21,24,26-27,32,37H,6-9,12-13,15-17H2,(H,33,38)/t21?,24-,26-,27-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin)				Bioorg Med Chem Lett 18: 3236-41 (2008) Article DOI: 10.1016/j.bmcl.2008.04.050 BindingDB Entry DOI: 10.7270/Q2PZ58MR
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50271811 (CHEMBL508095 | N-((1S,2S)-1-((S)-4-benzyl-3-oxopip...) Show SMILES CCCN1CC(N(C(C)C)C1=O)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCCN(Cc2ccccc2)C1=O |r| Show InChI InChI=1S/C30H39F2N5O4/c1-4-11-36-18-25(37(19(2)3)30(36)41)28(39)34-24(15-21-13-22(31)16-23(32)14-21)27(38)26-29(40)35(12-10-33-26)17-20-8-6-5-7-9-20/h5-9,13-14,16,19,24-27,33,38H,4,10-12,15,17-18H2,1-3H3,(H,34,39)/t24-,25?,26-,27-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin)				Bioorg Med Chem Lett 18: 3236-41 (2008) Article DOI: 10.1016/j.bmcl.2008.04.050 BindingDB Entry DOI: 10.7270/Q2PZ58MR
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50271770 (CHEMBL521794 | N-((1S,2S)-1-((S)-4-benzyl-3-oxopip...) Show SMILES COCCN1CC(CC1=O)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCCN(Cc2ccccc2)C1=O |r| Show InChI InChI=1S/C28H34F2N4O5/c1-39-10-9-33-17-20(14-24(33)35)27(37)32-23(13-19-11-21(29)15-22(30)12-19)26(36)25-28(38)34(8-7-31-25)16-18-5-3-2-4-6-18/h2-6,11-12,15,20,23,25-26,31,36H,7-10,13-14,16-17H2,1H3,(H,32,37)/t20?,23-,25-,26-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin)				Bioorg Med Chem Lett 18: 3236-41 (2008) Article DOI: 10.1016/j.bmcl.2008.04.050 BindingDB Entry DOI: 10.7270/Q2PZ58MR
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50271860 (CHEMBL507330 | N1-((1S,2S)-3-(3,5-difluorophenyl)-...) Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCCN(CC(C)C)C1=O |r| Show InChI InChI=1S/C32H44F2N4O4/c1-6-9-37(10-7-2)31(41)24-13-21(5)12-23(17-24)30(40)36-27(16-22-14-25(33)18-26(34)15-22)29(39)28-32(42)38(11-8-35-28)19-20(3)4/h12-15,17-18,20,27-29,35,39H,6-11,16,19H2,1-5H3,(H,36,40)/t27-,28-,29-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin)				Bioorg Med Chem Lett 18: 3236-41 (2008) Article DOI: 10.1016/j.bmcl.2008.04.050 BindingDB Entry DOI: 10.7270/Q2PZ58MR
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50227345 (CHEMBL255194 | N'-[(1S,2R)-2-[(2R,4S)-4-benzylpipe...) Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@@H](Cc2ccccc2)CCN1 |r| Show InChI InChI=1S/C36H45F2N3O3/c1-4-13-41(14-5-2)36(44)29-16-24(3)15-28(22-29)35(43)40-33(21-27-18-30(37)23-31(38)19-27)34(42)32-20-26(11-12-39-32)17-25-9-7-6-8-10-25/h6-10,15-16,18-19,22-23,26,32-34,39,42H,4-5,11-14,17,20-21H2,1-3H3,(H,40,43)/t26-,32-,33+,34-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin)				Bioorg Med Chem Lett 18: 3236-41 (2008) Article DOI: 10.1016/j.bmcl.2008.04.050 BindingDB Entry DOI: 10.7270/Q2PZ58MR
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50271767 ((4R)-4-benzyl-N-((1S,2S)-1-((S)-4-benzyl-3-oxopipe...) Show SMILES CCCCN1CC([C@@H](Cc2ccccc2)C1=O)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCCN(Cc2ccccc2)C1=O |r| Show InChI InChI=1S/C36H42F2N4O4/c1-2-3-15-41-23-30(29(35(41)45)19-24-10-6-4-7-11-24)34(44)40-31(20-26-17-27(37)21-28(38)18-26)33(43)32-36(46)42(16-14-39-32)22-25-12-8-5-9-13-25/h4-13,17-18,21,29-33,39,43H,2-3,14-16,19-20,22-23H2,1H3,(H,40,44)/t29-,30?,31+,32+,33+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin)				Bioorg Med Chem Lett 18: 3236-41 (2008) Article DOI: 10.1016/j.bmcl.2008.04.050 BindingDB Entry DOI: 10.7270/Q2PZ58MR
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50271863 (CHEMBL455237 | N1-((1S,2S)-1-((R)-4-(2-cyanobenzyl...) Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(Cc2ccccc2C#N)CCN1 |r| Show InChI InChI=1S/C36H43F2N5O3/c1-4-11-43(12-5-2)36(46)29-15-24(3)14-28(19-29)35(45)41-32(18-25-16-30(37)20-31(38)17-25)34(44)33-23-42(13-10-40-33)22-27-9-7-6-8-26(27)21-39/h6-9,14-17,19-20,32-34,40,44H,4-5,10-13,18,22-23H2,1-3H3,(H,41,45)/t32-,33+,34-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin)				Bioorg Med Chem Lett 18: 3236-41 (2008) Article DOI: 10.1016/j.bmcl.2008.04.050 BindingDB Entry DOI: 10.7270/Q2PZ58MR
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50271812 (CHEMBL502121 | N-((1S,2S)-1-((S)-4-benzyl-3-oxopip...) Show SMILES CCCN1CC(CN(CCC)C1=O)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCCN(Cc2ccccc2)C1=O |r| Show InChI InChI=1S/C31H41F2N5O4/c1-3-11-37-19-23(20-38(12-4-2)31(37)42)29(40)35-26(16-22-14-24(32)17-25(33)15-22)28(39)27-30(41)36(13-10-34-27)18-21-8-6-5-7-9-21/h5-9,14-15,17,23,26-28,34,39H,3-4,10-13,16,18-20H2,1-2H3,(H,35,40)/t26-,27-,28-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin)				Bioorg Med Chem Lett 18: 3236-41 (2008) Article DOI: 10.1016/j.bmcl.2008.04.050 BindingDB Entry DOI: 10.7270/Q2PZ58MR
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50271769 (1-benzyl-N-((1S,2S)-1-((S)-4-benzyl-3-oxopiperazin...) Show SMILES O[C@@H]([C@H](Cc1cc(F)cc(F)c1)NC(=O)C1CN(Cc2ccccc2)C(=O)C1)[C@@H]1NCCN(Cc2ccccc2)C1=O |r| Show InChI InChI=1S/C32H34F2N4O4/c33-25-13-23(14-26(34)17-25)15-27(30(40)29-32(42)37(12-11-35-29)18-21-7-3-1-4-8-21)36-31(41)24-16-28(39)38(20-24)19-22-9-5-2-6-10-22/h1-10,13-14,17,24,27,29-30,35,40H,11-12,15-16,18-20H2,(H,36,41)/t24?,27-,29-,30-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin)				Bioorg Med Chem Lett 18: 3236-41 (2008) Article DOI: 10.1016/j.bmcl.2008.04.050 BindingDB Entry DOI: 10.7270/Q2PZ58MR
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50271626 (CHEMBL509210 | N'-[(1S,2S)-2-[(2S)-4-benzyl-3-oxop...) Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCCN(Cc2ccccc2)C1=O |r| Show InChI InChI=1S/C35H42F2N4O4/c1-4-12-40(13-5-2)34(44)27-16-23(3)15-26(20-27)33(43)39-30(19-25-17-28(36)21-29(37)18-25)32(42)31-35(45)41(14-11-38-31)22-24-9-7-6-8-10-24/h6-10,15-18,20-21,30-32,38,42H,4-5,11-14,19,22H2,1-3H3,(H,39,43)/t30-,31-,32-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Inhibition of BACE2				Bioorg Med Chem Lett 18: 3236-41 (2008) Article DOI: 10.1016/j.bmcl.2008.04.050 BindingDB Entry DOI: 10.7270/Q2PZ58MR
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50271864 (CHEMBL476216 | N1-((1S,2S)-1-((R)-4-(2-chlorobenzy...) Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(Cc2ccccc2Cl)CCN1 |r| Show InChI InChI=1S/C35H43ClF2N4O3/c1-4-11-42(12-5-2)35(45)27-15-23(3)14-26(19-27)34(44)40-31(18-24-16-28(37)20-29(38)17-24)33(43)32-22-41(13-10-39-32)21-25-8-6-7-9-30(25)36/h6-9,14-17,19-20,31-33,39,43H,4-5,10-13,18,21-22H2,1-3H3,(H,40,44)/t31-,32+,33-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin)				Bioorg Med Chem Lett 18: 3236-41 (2008) Article DOI: 10.1016/j.bmcl.2008.04.050 BindingDB Entry DOI: 10.7270/Q2PZ58MR
					More data for this Ligand-Target Pair

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