Compile Data Set for Download or QSAR

Found 3428 hits with Last Name = 'koo' and Initial = 'y'   

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
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A] (Human immunodeficiency virus type 1)	BDBM9277 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(C)cc1 |r| Show InChI InChI=1S/C28H38N2O7S/c1-19(2)16-30(38(33,34)22-11-9-20(3)10-12-22)17-25(31)24(15-21-7-5-4-6-8-21)29-28(32)37-26-18-36-27-23(26)13-14-35-27/h4-12,19,23-27,31H,13-18H2,1-3H3,(H,29,32)/t23-,24-,25+,26-,27+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	1.20	-50.9	n/a	n/a	n/a	n/a	n/a	6.4	25
University of Illinois at Chicago					Assay Description The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...				Bioorg Med Chem Lett 8: 687-90 (1998) Article DOI: 10.1016/s0960-894x(98)00098-5 BindingDB Entry DOI: 10.7270/Q2J101DQ
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A] (Human immunodeficiency virus type 1)	BDBM9270 ((3S)-1,1-dioxo--thiolan-3-yl N-[(2S,3R)-3-hydroxy-...) Show SMILES [H][C@@]1(CCS(=O)(=O)C1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r| Show InChI InChI=1S/C26H36N2O8S2/c1-19(2)16-28(38(33,34)23-11-9-21(35-3)10-12-23)17-25(29)24(15-20-7-5-4-6-8-20)27-26(30)36-22-13-14-37(31,32)18-22/h4-12,19,22,24-25,29H,13-18H2,1-3H3,(H,27,30)/t22-,24-,25+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	1.20	-50.9	n/a	n/a	n/a	n/a	n/a	6.4	25
University of Illinois at Chicago					Assay Description The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...				Bioorg Med Chem Lett 8: 687-90 (1998) Article DOI: 10.1016/s0960-894x(98)00098-5 BindingDB Entry DOI: 10.7270/Q2J101DQ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM519 ((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...) Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C |r| Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago 60607 Curated by ChEMBL					Assay Description Compound was evaluated for binding affinity against HIV protease				Bioorg Med Chem Lett 8: 979-82 (1999) BindingDB Entry DOI: 10.7270/Q2D79BXD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A] (Human immunodeficiency virus type 1)	BDBM9271 ((2R,3R)-1,1-dioxo-2-(propan-2-yl)--thiolan-3-yl N-...) Show SMILES [H][C@]1(CCS(=O)(=O)[C@]1([H])C(C)C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r| Show InChI InChI=1S/C29H42N2O8S2/c1-20(2)18-31(41(36,37)24-13-11-23(38-5)12-14-24)19-26(32)25(17-22-9-7-6-8-10-22)30-29(33)39-27-15-16-40(34,35)28(27)21(3)4/h6-14,20-21,25-28,32H,15-19H2,1-5H3,(H,30,33)/t25-,26+,27+,28+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.40	-50.5	n/a	n/a	n/a	n/a	n/a	6.4	25
University of Illinois at Chicago					Assay Description The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...				Bioorg Med Chem Lett 8: 687-90 (1998) Article DOI: 10.1016/s0960-894x(98)00098-5 BindingDB Entry DOI: 10.7270/Q2J101DQ
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A] (Human immunodeficiency virus type 1)	BDBM9273 ((3S)-oxolan-3-yl N-[(2S,3R)-3-hydroxy-4-[(4-methox...) Show SMILES [H][C@@]1(CCOC1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r| Show InChI InChI=1S/C26H36N2O7S/c1-19(2)16-28(36(31,32)23-11-9-21(33-3)10-12-23)17-25(29)24(15-20-7-5-4-6-8-20)27-26(30)35-22-13-14-34-18-22/h4-12,19,22,24-25,29H,13-18H2,1-3H3,(H,27,30)/t22-,24-,25+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	1.5	-50.4	n/a	n/a	n/a	n/a	n/a	6.4	25
University of Illinois at Chicago					Assay Description The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...				Bioorg Med Chem Lett 8: 687-90 (1998) Article DOI: 10.1016/s0960-894x(98)00098-5 BindingDB Entry DOI: 10.7270/Q2J101DQ
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A] (Human immunodeficiency virus type 1)	BDBM9272 ((2R,3R)-1,1-dioxo-2-(propan-2-yl)--thiolan-3-yl N-...) Show SMILES [H][C@]1(CCS(=O)(=O)[C@]1([H])C(C)C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r| Show InChI InChI=1S/C28H41N3O7S2/c1-19(2)17-31(40(36,37)23-12-10-22(29)11-13-23)18-25(32)24(16-21-8-6-5-7-9-21)30-28(33)38-26-14-15-39(34,35)27(26)20(3)4/h5-13,19-20,24-27,32H,14-18,29H2,1-4H3,(H,30,33)/t24-,25+,26+,27+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.5	-50.4	n/a	n/a	n/a	n/a	n/a	6.4	25
University of Illinois at Chicago					Assay Description The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...				Bioorg Med Chem Lett 8: 687-90 (1998) Article DOI: 10.1016/s0960-894x(98)00098-5 BindingDB Entry DOI: 10.7270/Q2J101DQ
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A] (Human immunodeficiency virus type 1)	BDBM9278 ((3S,3aR,7aS)-hexahydro-2H-furo[2,3-b]pyran-3-yl N-...) Show SMILES [H][C@]1(CO[C@]2([H])OCCC[C@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r| Show InChI InChI=1S/C29H40N2O8S/c1-20(2)17-31(40(34,35)23-13-11-22(36-3)12-14-23)18-26(32)25(16-21-8-5-4-6-9-21)30-29(33)39-27-19-38-28-24(27)10-7-15-37-28/h4-6,8-9,11-14,20,24-28,32H,7,10,15-19H2,1-3H3,(H,30,33)/t24-,25+,26-,27-,28+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	2.20	-49.4	n/a	n/a	n/a	n/a	n/a	6.4	25
University of Illinois at Chicago					Assay Description The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...				Bioorg Med Chem Lett 8: 687-90 (1998) Article DOI: 10.1016/s0960-894x(98)00098-5 BindingDB Entry DOI: 10.7270/Q2J101DQ
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A] (Human immunodeficiency virus type 1)	BDBM9269 ((3S)-thiolan-3-yl N-[(2S,3R)-3-hydroxy-4-[(4-metho...) Show SMILES [H][C@@]1(CCSC1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r| Show InChI InChI=1S/C26H36N2O6S2/c1-19(2)16-28(36(31,32)23-11-9-21(33-3)10-12-23)17-25(29)24(15-20-7-5-4-6-8-20)27-26(30)34-22-13-14-35-18-22/h4-12,19,22,24-25,29H,13-18H2,1-3H3,(H,27,30)/t22-,24-,25+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	2.5	-49.1	n/a	n/a	n/a	n/a	n/a	6.4	25
University of Illinois at Chicago					Assay Description The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...				Bioorg Med Chem Lett 8: 687-90 (1998) Article DOI: 10.1016/s0960-894x(98)00098-5 BindingDB Entry DOI: 10.7270/Q2J101DQ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50069005 ((5R,7S)-1,8-Dioxa-spiro[4.5]decane-7-carboxylic ac...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@]2(CCCO2)CCO1 Show InChI InChI=1S/C30H42N2O7S/c1-22(2)20-32(40(35,36)25-12-10-24(37-3)11-13-25)21-27(33)26(18-23-8-5-4-6-9-23)31-29(34)28-19-30(15-17-38-28)14-7-16-39-30/h4-6,8-13,22,26-28,33H,7,14-21H2,1-3H3,(H,31,34)/t26-,27+,28-,30+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago 60607 Curated by ChEMBL					Assay Description Compound was evaluated for binding affinity against HIV protease				Bioorg Med Chem Lett 8: 979-82 (1999) BindingDB Entry DOI: 10.7270/Q2D79BXD
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50069010 ((5S,7S)-1,8-Dioxa-spiro[4.5]decane-7-carboxylic ac...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@]2(CCCO2)CCO1 Show InChI InChI=1S/C30H42N2O7S/c1-22(2)20-32(40(35,36)25-12-10-24(37-3)11-13-25)21-27(33)26(18-23-8-5-4-6-9-23)31-29(34)28-19-30(15-17-38-28)14-7-16-39-30/h4-6,8-13,22,26-28,33H,7,14-21H2,1-3H3,(H,31,34)/t26-,27+,28-,30-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago 60607 Curated by ChEMBL					Assay Description Compound was evaluated for binding affinity against HIV protease				Bioorg Med Chem Lett 8: 979-82 (1999) BindingDB Entry DOI: 10.7270/Q2D79BXD
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50069009 ((2R,4S)-4-Hydroxy-4-propyl-tetrahydro-pyran-2-carb...) Show SMILES CCC[C@]1(O)CCO[C@H](C1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 Show InChI InChI=1S/C30H44N2O7S/c1-5-15-30(35)16-17-39-28(19-30)29(34)31-26(18-23-9-7-6-8-10-23)27(33)21-32(20-22(2)3)40(36,37)25-13-11-24(38-4)12-14-25/h6-14,22,26-28,33,35H,5,15-21H2,1-4H3,(H,31,34)/t26-,27+,28+,30-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago 60607 Curated by ChEMBL					Assay Description Compound was evaluated for binding affinity against HIV protease				Bioorg Med Chem Lett 8: 979-82 (1999) BindingDB Entry DOI: 10.7270/Q2D79BXD
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50069007 ((5R,7R)-1,8-Dioxa-spiro[4.5]decane-7-carboxylic ac...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H]1C[C@@]2(CCCO2)CCO1 Show InChI InChI=1S/C30H42N2O7S/c1-22(2)20-32(40(35,36)25-12-10-24(37-3)11-13-25)21-27(33)26(18-23-8-5-4-6-9-23)31-29(34)28-19-30(15-17-38-28)14-7-16-39-30/h4-6,8-13,22,26-28,33H,7,14-21H2,1-3H3,(H,31,34)/t26-,27+,28+,30+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago 60607 Curated by ChEMBL					Assay Description Compound was evaluated for binding affinity against HIV protease				Bioorg Med Chem Lett 8: 979-82 (1999) BindingDB Entry DOI: 10.7270/Q2D79BXD
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50069002 ((2S,4R)-4-Hydroxy-4-propyl-tetrahydro-pyran-2-carb...) Show SMILES CCC[C@@]1(O)CCO[C@@H](C1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 Show InChI InChI=1S/C30H44N2O7S/c1-5-15-30(35)16-17-39-28(19-30)29(34)31-26(18-23-9-7-6-8-10-23)27(33)21-32(20-22(2)3)40(36,37)25-13-11-24(38-4)12-14-25/h6-14,22,26-28,33,35H,5,15-21H2,1-4H3,(H,31,34)/t26-,27+,28-,30+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	480	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago 60607 Curated by ChEMBL					Assay Description Compound was evaluated for binding affinity against HIV protease				Bioorg Med Chem Lett 8: 979-82 (1999) BindingDB Entry DOI: 10.7270/Q2D79BXD
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50069004 ((2S,4S)-4-Hydroxy-4-propyl-tetrahydro-pyran-2-carb...) Show SMILES CCC[C@]1(O)CCO[C@@H](C1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 Show InChI InChI=1S/C30H44N2O7S/c1-5-15-30(35)16-17-39-28(19-30)29(34)31-26(18-23-9-7-6-8-10-23)27(33)21-32(20-22(2)3)40(36,37)25-13-11-24(38-4)12-14-25/h6-14,22,26-28,33,35H,5,15-21H2,1-4H3,(H,31,34)/t26-,27+,28-,30-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago 60607 Curated by ChEMBL					Assay Description Compound was evaluated for binding affinity against HIV protease				Bioorg Med Chem Lett 8: 979-82 (1999) BindingDB Entry DOI: 10.7270/Q2D79BXD
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50069003 ((2R,4R)-4-Hydroxy-4-propyl-tetrahydro-pyran-2-carb...) Show SMILES CCC[C@@]1(O)CCO[C@H](C1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 Show InChI InChI=1S/C30H44N2O7S/c1-5-15-30(35)16-17-39-28(19-30)29(34)31-26(18-23-9-7-6-8-10-23)27(33)21-32(20-22(2)3)40(36,37)25-13-11-24(38-4)12-14-25/h6-14,22,26-28,33,35H,5,15-21H2,1-4H3,(H,31,34)/t26-,27+,28+,30+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago 60607 Curated by ChEMBL					Assay Description Compound was evaluated for binding affinity against HIV protease				Bioorg Med Chem Lett 8: 979-82 (1999) BindingDB Entry DOI: 10.7270/Q2D79BXD
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50069006 (8-Oxa-spiro[4.5]decane-7-carboxylic acid {(1S,2R)-...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C1CC2(CCCC2)CCO1 Show InChI InChI=1S/C31H44N2O6S/c1-23(2)21-33(40(36,37)26-13-11-25(38-3)12-14-26)22-28(34)27(19-24-9-5-4-6-10-24)32-30(35)29-20-31(17-18-39-29)15-7-8-16-31/h4-6,9-14,23,27-29,34H,7-8,15-22H2,1-3H3,(H,32,35)/t27-,28+,29?/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago 60607 Curated by ChEMBL					Assay Description Compound was evaluated for binding affinity against HIV protease				Bioorg Med Chem Lett 8: 979-82 (1999) BindingDB Entry DOI: 10.7270/Q2D79BXD
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50069001 ((5S,7R)-1,8-Dioxa-spiro[4.5]decane-7-carboxylic ac...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H]1C[C@]2(CCCO2)CCO1 Show InChI InChI=1S/C30H42N2O7S/c1-22(2)20-32(40(35,36)25-12-10-24(37-3)11-13-25)21-27(33)26(18-23-8-5-4-6-9-23)31-29(34)28-19-30(15-17-38-28)14-7-16-39-30/h4-6,8-13,22,26-28,33H,7,14-21H2,1-3H3,(H,31,34)/t26-,27+,28+,30-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago 60607 Curated by ChEMBL					Assay Description Compound was evaluated for binding affinity against HIV protease				Bioorg Med Chem Lett 8: 979-82 (1999) BindingDB Entry DOI: 10.7270/Q2D79BXD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM116303 (US8637504, 81 | US9273053, 81 | US9650371, 81) Show SMILES Cc1c(oc2ccc(Br)cc12)C(=O)Nc1ccc(F)c(c1)[C@]1(C)C=CSC(N)=N1 |r,c:26,30| Show InChI InChI=1S/C21H17BrFN3O2S/c1-11-14-9-12(22)3-6-17(14)28-18(11)19(27)25-13-4-5-16(23)15(10-13)21(2)7-8-29-20(24)26-21/h3-10H,1-2H3,(H2,24,26)(H,25,27)/t21-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	7	n/a	n/a	n/a	n/a	5.0	n/a
Shionogi & Co., Ltd. US Patent					Assay Description 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well ...				US Patent US9273053 (2016) BindingDB Entry DOI: 10.7270/Q24Q7SVG
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM116303 (US8637504, 81 | US9273053, 81 | US9650371, 81) Show SMILES Cc1c(oc2ccc(Br)cc12)C(=O)Nc1ccc(F)c(c1)[C@]1(C)C=CSC(N)=N1 |r,c:26,30| Show InChI InChI=1S/C21H17BrFN3O2S/c1-11-14-9-12(22)3-6-17(14)28-18(11)19(27)25-13-4-5-16(23)15(10-13)21(2)7-8-29-20(24)26-21/h3-10H,1-2H3,(H2,24,26)(H,25,27)/t21-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. US Patent					Assay Description 48.5 uL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of...				US Patent US9650371 (2017) BindingDB Entry DOI: 10.7270/Q2M047HB
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1 (Rattus norvegicus (rat))	BDBM50170264 (CHEMBL361931 | N-{4-[3-(4-tert-Butyl-benzyl)-thiou...) Show SMILES CC(C)(C)c1ccc(CNC(=S)NCc2ccc(NS(C)(=O)=O)c(Cl)c2)cc1 Show InChI InChI=1S/C20H26ClN3O2S2/c1-20(2,3)16-8-5-14(6-9-16)12-22-19(27)23-13-15-7-10-18(17(21)11-15)24-28(4,25)26/h5-11,24H,12-13H2,1-4H3,(H2,22,23,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.40	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Inhibitory effect on capsaicin (0.5 uM)-induced calcium uptake in rat DRG neurons upon incubation at RT for 10 minutes				J Med Chem 48: 5823-36 (2005) Article DOI: 10.1021/jm0502790 BindingDB Entry DOI: 10.7270/Q2057FGN
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM101023 (US8507479, 655) Show SMILES CC1(C)C[C@](C)(N=C(N)S1)c1cc(NC(=O)c2ncccc2F)ccn1 |r,t:6| Show InChI InChI=1S/C18H20FN5OS/c1-17(2)10-18(3,24-16(20)26-17)13-9-11(6-8-21-13)23-15(25)14-12(19)5-4-7-22-14/h4-9H,10H2,1-3H3,(H2,20,24)(H,21,23,25)/t18-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	10	n/a	n/a	n/a	n/a	7.0	n/a
Shionogi & Co., Ltd. US Patent					Assay Description Inhibition assay using human BACE-1.				US Patent US8541408 (2013) BindingDB Entry DOI: 10.7270/Q2KK99D8
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM116274 (US8637504, 16 | US9270353, 16 | US9650371, 16) Show SMILES C[C@]1(C=CSC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,c:2,6| Show InChI InChI=1S/C17H14ClFN4OS/c1-17(6-7-25-16(20)23-17)12-8-11(3-4-13(12)19)22-15(24)14-5-2-10(18)9-21-14/h2-9H,1H3,(H2,20,23)(H,22,24)/t17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. US Patent					Assay Description 48.5 uL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of...				US Patent US9650371 (2017) BindingDB Entry DOI: 10.7270/Q2M047HB
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM116274 (US8637504, 16 | US9270353, 16 | US9650371, 16) Show SMILES C[C@]1(C=CSC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,c:2,6| Show InChI InChI=1S/C17H14ClFN4OS/c1-17(6-7-25-16(20)23-17)12-8-11(3-4-13(12)19)22-15(24)14-5-2-10(18)9-21-14/h2-9H,1H3,(H2,20,23)(H,22,24)/t17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	10	n/a	n/a	n/a	n/a	5.0	n/a
Shionogi & Co., Ltd. US Patent					Assay Description 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well ...				US Patent US9273053 (2016) BindingDB Entry DOI: 10.7270/Q24Q7SVG
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM101023 (US8507479, 655) Show SMILES CC1(C)C[C@](C)(N=C(N)S1)c1cc(NC(=O)c2ncccc2F)ccn1 |r,t:6| Show InChI InChI=1S/C18H20FN5OS/c1-17(2)10-18(3,24-16(20)26-17)13-9-11(6-8-21-13)23-15(25)14-12(19)5-4-7-22-14/h4-9H,10H2,1-3H3,(H2,20,24)(H,21,23,25)/t18-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. US Patent					Assay Description Beta-Secretase inhibition assay.				US Patent US8507479 (2013) BindingDB Entry DOI: 10.7270/Q2KS6Q6G
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM101030 (US8507479, 674) Show SMILES Cc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)SCC11CC1 |r,t:21| Show InChI InChI=1S/C19H20FN5OS/c1-11-8-23-15(9-22-11)16(26)24-12-3-4-14(20)13(7-12)18(2)19(5-6-19)10-27-17(21)25-18/h3-4,7-9H,5-6,10H2,1-2H3,(H2,21,25)(H,24,26)/t18-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. US Patent					Assay Description Beta-Secretase inhibition assay.				US Patent US8507479 (2013) BindingDB Entry DOI: 10.7270/Q2KS6Q6G
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM101029 (US8507479, 669) Show SMILES C[C@]1(CCSC(N)=N1)c1cc(NC(=O)c2coc(n2)C(F)(F)F)ccc1F |r,c:6| Show InChI InChI=1S/C16H14F4N4O2S/c1-15(4-5-27-14(21)24-15)9-6-8(2-3-10(9)17)22-12(25)11-7-26-13(23-11)16(18,19)20/h2-3,6-7H,4-5H2,1H3,(H2,21,24)(H,22,25)/t15-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. US Patent					Assay Description Beta-Secretase inhibition assay.				US Patent US8507479 (2013) BindingDB Entry DOI: 10.7270/Q2KS6Q6G
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM101030 (US8507479, 674) Show SMILES Cc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)SCC11CC1 |r,t:21| Show InChI InChI=1S/C19H20FN5OS/c1-11-8-23-15(9-22-11)16(26)24-12-3-4-14(20)13(7-12)18(2)19(5-6-19)10-27-17(21)25-18/h3-4,7-9H,5-6,10H2,1-2H3,(H2,21,25)(H,24,26)/t18-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	10	n/a	n/a	n/a	n/a	7.0	n/a
Shionogi & Co., Ltd. US Patent					Assay Description Inhibition assay using human BACE-1.				US Patent US8541408 (2013) BindingDB Entry DOI: 10.7270/Q2KK99D8
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM101029 (US8507479, 669) Show SMILES C[C@]1(CCSC(N)=N1)c1cc(NC(=O)c2coc(n2)C(F)(F)F)ccc1F |r,c:6| Show InChI InChI=1S/C16H14F4N4O2S/c1-15(4-5-27-14(21)24-15)9-6-8(2-3-10(9)17)22-12(25)11-7-26-13(23-11)16(18,19)20/h2-3,6-7H,4-5H2,1H3,(H2,21,24)(H,22,25)/t15-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	10	n/a	n/a	n/a	n/a	7.0	n/a
Shionogi & Co., Ltd. US Patent					Assay Description Inhibition assay using human BACE-1.				US Patent US8541408 (2013) BindingDB Entry DOI: 10.7270/Q2KK99D8
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM120379 (US8703785, 44) Show SMILES CC#CCOc1cnc(cn1)C(=O)Nc1cccc(c1)C1(C)CC(=O)N(C)C(N)=N1 |c:30| Show InChI InChI=1S/C21H22N6O3/c1-4-5-9-30-17-13-23-16(12-24-17)19(29)25-15-8-6-7-14(10-15)21(2)11-18(28)27(3)20(22)26-21/h6-8,10,12-13H,9,11H2,1-3H3,(H2,22,26)(H,25,29)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	12	n/a	n/a	n/a	n/a	7.0	30
Shionogi & Co., Ltd. US Patent					Assay Description First, 48.5 μl portions of a solution of substrate peptide (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) we...				US Patent US8703785 (2014) BindingDB Entry DOI: 10.7270/Q2MW2FSM
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM116304 (US8637504, 99 | US9273053, 99 | US9650371, 99) Show SMILES COc1cnc(cn1)C(=O)Nc1cnc(Cl)c(c1)[C@]1(C)CC(=C)SC(N)=N1 |r,c:27| Show InChI InChI=1S/C17H17ClN6O2S/c1-9-5-17(2,24-16(19)27-9)11-4-10(6-22-14(11)18)23-15(25)12-7-21-13(26-3)8-20-12/h4,6-8H,1,5H2,2-3H3,(H2,19,24)(H,23,25)/t17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. US Patent					Assay Description 48.5 uL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of...				US Patent US9650371 (2017) BindingDB Entry DOI: 10.7270/Q2M047HB
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM120377 (US8703785, 40) Show SMILES COCCOc1cnc(cn1)C(=O)Nc1cccc(c1)C1(C)CC(=O)N(C)C(N)=N1 |c:30| Show InChI InChI=1S/C20H24N6O4/c1-20(10-17(27)26(2)19(21)25-20)13-5-4-6-14(9-13)24-18(28)15-11-23-16(12-22-15)30-8-7-29-3/h4-6,9,11-12H,7-8,10H2,1-3H3,(H2,21,25)(H,24,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	14	n/a	n/a	n/a	n/a	7.0	30
Shionogi & Co., Ltd. US Patent					Assay Description First, 48.5 μl portions of a solution of substrate peptide (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) we...				US Patent US8703785 (2014) BindingDB Entry DOI: 10.7270/Q2MW2FSM
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM116304 (US8637504, 99 | US9273053, 99 | US9650371, 99) Show SMILES COc1cnc(cn1)C(=O)Nc1cnc(Cl)c(c1)[C@]1(C)CC(=C)SC(N)=N1 |r,c:27| Show InChI InChI=1S/C17H17ClN6O2S/c1-9-5-17(2,24-16(19)27-9)11-4-10(6-22-14(11)18)23-15(25)12-7-21-13(26-3)8-20-12/h4,6-8H,1,5H2,2-3H3,(H2,19,24)(H,23,25)/t17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	14	n/a	n/a	n/a	n/a	5.0	n/a
Shionogi & Co., Ltd. US Patent					Assay Description 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well ...				US Patent US9273053 (2016) BindingDB Entry DOI: 10.7270/Q24Q7SVG
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM116288 (US8637504, 51 | US9273053, 51 | US9650371, 51) Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CC(=C)SC(N)=N1 |r,c:27| Show InChI InChI=1S/C18H18FN5O2S/c1-10-7-18(2,24-17(20)27-10)12-6-11(4-5-13(12)19)23-16(25)14-8-22-15(26-3)9-21-14/h4-6,8-9H,1,7H2,2-3H3,(H2,20,24)(H,23,25)/t18-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. US Patent					Assay Description 48.5 uL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of...				US Patent US9650371 (2017) BindingDB Entry DOI: 10.7270/Q2M047HB
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM116288 (US8637504, 51 | US9273053, 51 | US9650371, 51) Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CC(=C)SC(N)=N1 |r,c:27| Show InChI InChI=1S/C18H18FN5O2S/c1-10-7-18(2,24-17(20)27-10)12-6-11(4-5-13(12)19)23-16(25)14-8-22-15(26-3)9-21-14/h4-6,8-9H,1,7H2,2-3H3,(H2,20,24)(H,23,25)/t18-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	16	n/a	n/a	n/a	n/a	5.0	n/a
Shionogi & Co., Ltd. US Patent					Assay Description 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well ...				US Patent US9273053 (2016) BindingDB Entry DOI: 10.7270/Q24Q7SVG
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM116292 (US8637504, 59 | US9273053, 59 | US9650371, 59) Show SMILES C[C@]1(C=CSC(N)=N1)c1cc(NC(=O)c2ncc(cc2Cl)C#N)ccc1F |r,c:2,6| Show InChI InChI=1S/C18H13ClFN5OS/c1-18(4-5-27-17(22)25-18)12-7-11(2-3-14(12)20)24-16(26)15-13(19)6-10(8-21)9-23-15/h2-7,9H,1H3,(H2,22,25)(H,24,26)/t18-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	19	n/a	n/a	n/a	n/a	5.0	n/a
Shionogi & Co., Ltd. US Patent					Assay Description 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well ...				US Patent US9273053 (2016) BindingDB Entry DOI: 10.7270/Q24Q7SVG
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM116292 (US8637504, 59 | US9273053, 59 | US9650371, 59) Show SMILES C[C@]1(C=CSC(N)=N1)c1cc(NC(=O)c2ncc(cc2Cl)C#N)ccc1F |r,c:2,6| Show InChI InChI=1S/C18H13ClFN5OS/c1-18(4-5-27-17(22)25-18)12-7-11(2-3-14(12)20)24-16(26)15-13(19)6-10(8-21)9-23-15/h2-7,9H,1H3,(H2,22,25)(H,24,26)/t18-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. US Patent					Assay Description 48.5 uL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of...				US Patent US9650371 (2017) BindingDB Entry DOI: 10.7270/Q2M047HB
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM308068 (Compound 200 | US9650371, 21) Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)C=C(SC(N)=N1)C(C)C |r,c:22,26| Show InChI InChI=1S/C20H22FN5O2S/c1-11(2)16-8-20(3,26-19(22)29-16)13-7-12(5-6-14(13)21)25-18(27)15-9-24-17(28-4)10-23-15/h5-11H,1-4H3,(H2,22,26)(H,25,27)/t20-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. US Patent					Assay Description 48.5 uL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of...				US Patent US9650371 (2017) BindingDB Entry DOI: 10.7270/Q2M047HB
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM116276 (US8637504, 21 | US9273053, 21) Show SMILES [#6]-[#8]-c1cnc(cn1)-[#6](=O)-[#7]-c1ccc(F)c(c1)[C@]1([#6])[#6]\[#6](-[#16]-[#6](-[#7])=[#7]1)=[#6](/[#6])-[#6] |r,c:26| Show InChI InChI=1S/C20H22FN5O2S/c1-11(2)16-8-20(3,26-19(22)29-16)13-7-12(5-6-14(13)21)25-18(27)15-9-24-17(28-4)10-23-15/h5-7,9-10H,8H2,1-4H3,(H2,22,26)(H,25,27)/t20-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	19	n/a	n/a	n/a	n/a	5.0	n/a
Shionogi & Co., Ltd. US Patent					Assay Description 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well ...				US Patent US9273053 (2016) BindingDB Entry DOI: 10.7270/Q24Q7SVG
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM101026 (US8507479, 664) Show SMILES Cc1nc(co1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)SCC1(F)F |r,t:20| Show InChI InChI=1S/C16H15F3N4O2S/c1-8-21-12(6-25-8)13(24)22-9-3-4-11(17)10(5-9)15(2)16(18,19)7-26-14(20)23-15/h3-6H,7H2,1-2H3,(H2,20,23)(H,22,24)/t15-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. US Patent					Assay Description Beta-Secretase inhibition assay.				US Patent US8507479 (2013) BindingDB Entry DOI: 10.7270/Q2KS6Q6G
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM101026 (US8507479, 664) Show SMILES Cc1nc(co1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)SCC1(F)F |r,t:20| Show InChI InChI=1S/C16H15F3N4O2S/c1-8-21-12(6-25-8)13(24)22-9-3-4-11(17)10(5-9)15(2)16(18,19)7-26-14(20)23-15/h3-6H,7H2,1-2H3,(H2,20,23)(H,22,24)/t15-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	20	n/a	n/a	n/a	n/a	7.0	n/a
Shionogi & Co., Ltd. US Patent					Assay Description Inhibition assay using human BACE-1.				US Patent US8541408 (2013) BindingDB Entry DOI: 10.7270/Q2KK99D8
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM116305 (US8637504, 101 | US9273053, 101 | US9650371, 101) Show SMILES C[C@]1(CC(=C)SC(N)=N1)c1cc(NC(=O)c2ncc(cc2F)C#N)cnc1Cl |r,c:7| Show InChI InChI=1S/C18H14ClFN6OS/c1-9-5-18(2,26-17(22)28-9)12-4-11(8-24-15(12)19)25-16(27)14-13(20)3-10(6-21)7-23-14/h3-4,7-8H,1,5H2,2H3,(H2,22,26)(H,25,27)/t18-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. US Patent					Assay Description 48.5 uL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of...				US Patent US9650371 (2017) BindingDB Entry DOI: 10.7270/Q2M047HB
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM116305 (US8637504, 101 | US9273053, 101 | US9650371, 101) Show SMILES C[C@]1(CC(=C)SC(N)=N1)c1cc(NC(=O)c2ncc(cc2F)C#N)cnc1Cl |r,c:7| Show InChI InChI=1S/C18H14ClFN6OS/c1-9-5-18(2,26-17(22)28-9)12-4-11(8-24-15(12)19)25-16(27)14-13(20)3-10(6-21)7-23-14/h3-4,7-8H,1,5H2,2H3,(H2,22,26)(H,25,27)/t18-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	22	n/a	n/a	n/a	n/a	5.0	n/a
Shionogi & Co., Ltd. US Patent					Assay Description 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well ...				US Patent US9273053 (2016) BindingDB Entry DOI: 10.7270/Q24Q7SVG
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM116302 (US8637504, 79 | US9273053, 79 | US9650371, 79) Show SMILES C[C@]1(C=CSC(N)=N1)c1cc(NC(=O)c2ncc(Br)cn2)ccc1F |r,c:2,6| Show InChI InChI=1S/C16H13BrFN5OS/c1-16(4-5-25-15(19)23-16)11-6-10(2-3-12(11)18)22-14(24)13-20-7-9(17)8-21-13/h2-8H,1H3,(H2,19,23)(H,22,24)/t16-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. US Patent					Assay Description 48.5 uL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of...				US Patent US9650371 (2017) BindingDB Entry DOI: 10.7270/Q2M047HB
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM116302 (US8637504, 79 | US9273053, 79 | US9650371, 79) Show SMILES C[C@]1(C=CSC(N)=N1)c1cc(NC(=O)c2ncc(Br)cn2)ccc1F |r,c:2,6| Show InChI InChI=1S/C16H13BrFN5OS/c1-16(4-5-25-15(19)23-16)11-6-10(2-3-12(11)18)22-14(24)13-20-7-9(17)8-21-13/h2-8H,1H3,(H2,19,23)(H,22,24)/t16-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	24	n/a	n/a	n/a	n/a	5.0	n/a
Shionogi & Co., Ltd. US Patent					Assay Description 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well ...				US Patent US9273053 (2016) BindingDB Entry DOI: 10.7270/Q24Q7SVG
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM116297 (US8637504, 70 | US9273053, 70 | US9650371, 70) Show SMILES C[C@]1(C=CSC(N)=N1)c1cc(NC(=O)c2cnc(cn2)-n2cncn2)ccc1F |r,c:2,6| Show InChI InChI=1S/C18H15FN8OS/c1-18(4-5-29-17(20)26-18)12-6-11(2-3-13(12)19)25-16(28)14-7-23-15(8-22-14)27-10-21-9-24-27/h2-10H,1H3,(H2,20,26)(H,25,28)/t18-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	36	n/a	n/a	n/a	n/a	5.0	n/a
Shionogi & Co., Ltd. US Patent					Assay Description 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well ...				US Patent US9273053 (2016) BindingDB Entry DOI: 10.7270/Q24Q7SVG
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM116306 (US8637504, 102 | US9273053, 102 | US9650371, 102) Show SMILES COc1cnc(cn1)C(=O)Nc1cnc(C)c(c1)[C@]1(C)CC(=C)SC(N)=N1 |r,c:27| Show InChI InChI=1S/C18H20N6O2S/c1-10-6-18(3,24-17(19)27-10)13-5-12(7-20-11(13)2)23-16(25)14-8-22-15(26-4)9-21-14/h5,7-9H,1,6H2,2-4H3,(H2,19,24)(H,23,25)/t18-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	36	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. US Patent					Assay Description 48.5 uL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of...				US Patent US9650371 (2017) BindingDB Entry DOI: 10.7270/Q2M047HB
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM116297 (US8637504, 70 | US9273053, 70 | US9650371, 70) Show SMILES C[C@]1(C=CSC(N)=N1)c1cc(NC(=O)c2cnc(cn2)-n2cncn2)ccc1F |r,c:2,6| Show InChI InChI=1S/C18H15FN8OS/c1-18(4-5-29-17(20)26-18)12-6-11(2-3-13(12)19)25-16(28)14-7-23-15(8-22-14)27-10-21-9-24-27/h2-10H,1H3,(H2,20,26)(H,25,28)/t18-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	36	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. US Patent					Assay Description 48.5 uL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of...				US Patent US9650371 (2017) BindingDB Entry DOI: 10.7270/Q2M047HB
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM116306 (US8637504, 102 | US9273053, 102 | US9650371, 102) Show SMILES COc1cnc(cn1)C(=O)Nc1cnc(C)c(c1)[C@]1(C)CC(=C)SC(N)=N1 |r,c:27| Show InChI InChI=1S/C18H20N6O2S/c1-10-6-18(3,24-17(19)27-10)13-5-12(7-20-11(13)2)23-16(25)14-8-22-15(26-4)9-21-14/h5,7-9H,1,6H2,2-4H3,(H2,19,24)(H,23,25)/t18-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	36	n/a	n/a	n/a	n/a	5.0	n/a
Shionogi & Co., Ltd. US Patent					Assay Description 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well ...				US Patent US9273053 (2016) BindingDB Entry DOI: 10.7270/Q24Q7SVG
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1/2/4 (Rattus norvegicus-Rattus norvegicus (rat))	BDBM20321 (3-[(4-tert-butylphenyl)methyl]-1-[(3-fluoro-4-meth...) Show SMILES CC(C)(C)c1ccc(CNC(=S)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1 Show InChI InChI=1S/C20H26FN3O2S2/c1-20(2,3)16-8-5-14(6-9-16)12-22-19(27)23-13-15-7-10-18(17(21)11-15)24-28(4,25)26/h5-11,24H,12-13H2,1-4H3,(H2,22,23,27)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	37	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Inhibition of [Ca2+] uptake in dorsal root ganglion (DRG) neurons from neonatal Sprague-Dawley rat				Bioorg Med Chem Lett 13: 4389-93 (2003) BindingDB Entry DOI: 10.7270/Q2KH0QJX
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1 (Rattus norvegicus (rat))	BDBM20321 (3-[(4-tert-butylphenyl)methyl]-1-[(3-fluoro-4-meth...) Show SMILES CC(C)(C)c1ccc(CNC(=S)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1 Show InChI InChI=1S/C20H26FN3O2S2/c1-20(2,3)16-8-5-14(6-9-16)12-22-19(27)23-13-15-7-10-18(17(21)11-15)24-28(4,25)26/h5-11,24H,12-13H2,1-4H3,(H2,22,23,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	37	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Inhibitory effect on capsaicin (0.5 uM)-induced calcium uptake in rat DRG neurons upon incubation at RT for 10 minutes				J Med Chem 48: 5823-36 (2005) Article DOI: 10.1021/jm0502790 BindingDB Entry DOI: 10.7270/Q2057FGN
					More data for this Ligand-Target Pair

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