Compile Data Set for Download or QSAR

Found 2075 hits with Last Name = 'miller' and Initial = 'b'   

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 K (Homo sapiens (Human))	BDBM50167296 ((1S)-2-cyclohexyl-1-methylethyl 2-cyano-2-ethylhyd...) Show SMILES CCN(NC(=O)O[C@@H](C)CC1CCCCC1)C#N Show InChI InChI=1S/C13H23N3O2/c1-3-16(10-14)15-13(17)18-11(2)9-12-7-5-4-6-8-12/h11-12H,3-9H2,1-2H3,(H,15,17)/t11-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.00300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition constant against human cathepsin K in fluorescence assay using Cbz-Phe-Arg-AMC				Bioorg Med Chem Lett 15: 3039-43 (2005) Article DOI: 10.1016/j.bmcl.2005.04.032 BindingDB Entry DOI: 10.7270/Q2MS3S8C
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50167295 ((1S)-2-cyclohexyl-1-methylethyl 2-cyano-2-propylhy...) Show SMILES CCCN(NC(=O)O[C@@H](C)CC1CCCCC1)C#N Show InChI InChI=1S/C14H25N3O2/c1-3-9-17(11-15)16-14(18)19-12(2)10-13-7-5-4-6-8-13/h12-13H,3-10H2,1-2H3,(H,16,18)/t12-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.00400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition constant against human cathepsin K in fluorescence assay using Cbz-Phe-Arg-AMC				Bioorg Med Chem Lett 15: 3039-43 (2005) Article DOI: 10.1016/j.bmcl.2005.04.032 BindingDB Entry DOI: 10.7270/Q2MS3S8C
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50167302 ((1S)-2-cyclohexyl-1-methylethyl 2-cyano-2-isobutyl...) Show SMILES CC(C)CN(NC(=O)O[C@@H](C)CC1CCCCC1)C#N Show InChI InChI=1S/C15H27N3O2/c1-12(2)10-18(11-16)17-15(19)20-13(3)9-14-7-5-4-6-8-14/h12-14H,4-10H2,1-3H3,(H,17,19)/t13-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.00400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition constant against human cathepsin K in fluorescence assay using Cbz-Phe-Arg-AMC				Bioorg Med Chem Lett 15: 3039-43 (2005) Article DOI: 10.1016/j.bmcl.2005.04.032 BindingDB Entry DOI: 10.7270/Q2MS3S8C
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50167298 ((1S)-2-cyclohexyl-1-methylethyl 2-benzyl-2-cyanohy...) Show SMILES C[C@@H](CC1CCCCC1)OC(=O)NN(Cc1ccccc1)C#N Show InChI InChI=1S/C18H25N3O2/c1-15(12-16-8-4-2-5-9-16)23-18(22)20-21(14-19)13-17-10-6-3-7-11-17/h3,6-7,10-11,15-16H,2,4-5,8-9,12-13H2,1H3,(H,20,22)/t15-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.00600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition constant against human cathepsin K in fluorescence assay using Cbz-Phe-Arg-AMC				Bioorg Med Chem Lett 15: 3039-43 (2005) Article DOI: 10.1016/j.bmcl.2005.04.032 BindingDB Entry DOI: 10.7270/Q2MS3S8C
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50167303 ((1S)-2-cyclohexyl-1-methylethyl 2-butyl-2-cyanohyd...) Show SMILES CCCCN(NC(=O)O[C@@H](C)CC1CCCCC1)C#N Show InChI InChI=1S/C15H27N3O2/c1-3-4-10-18(12-16)17-15(19)20-13(2)11-14-8-6-5-7-9-14/h13-14H,3-11H2,1-2H3,(H,17,19)/t13-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.00700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition constant against human cathepsin K in fluorescence assay using Cbz-Phe-Arg-AMC				Bioorg Med Chem Lett 15: 3039-43 (2005) Article DOI: 10.1016/j.bmcl.2005.04.032 BindingDB Entry DOI: 10.7270/Q2MS3S8C
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50167289 ((1S)-2-cyclohexyl-1-methylethyl 2-cyano-2-methylhy...) Show SMILES C[C@@H](CC1CCCCC1)OC(=O)NN(C)C#N Show InChI InChI=1S/C12H21N3O2/c1-10(8-11-6-4-3-5-7-11)17-12(16)14-15(2)9-13/h10-11H,3-8H2,1-2H3,(H,14,16)/t10-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.00900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition constant against human cathepsin K in fluorescence assay using Cbz-Phe-Arg-AMC				Bioorg Med Chem Lett 15: 3039-43 (2005) Article DOI: 10.1016/j.bmcl.2005.04.032 BindingDB Entry DOI: 10.7270/Q2MS3S8C
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50167290 ((1S)-2-cyclohexyl-1-methylethyl 2-cyano-2-isopropy...) Show SMILES C[C@@H](CC1CCCCC1)OC(=O)NN(C#N)C(C)C Show InChI InChI=1S/C14H25N3O2/c1-11(2)17(10-15)16-14(18)19-12(3)9-13-7-5-4-6-8-13/h11-13H,4-9H2,1-3H3,(H,16,18)/t12-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition constant against human cathepsin K in fluorescence assay using Cbz-Phe-Arg-AMC				Bioorg Med Chem Lett 15: 3039-43 (2005) Article DOI: 10.1016/j.bmcl.2005.04.032 BindingDB Entry DOI: 10.7270/Q2MS3S8C
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50167289 ((1S)-2-cyclohexyl-1-methylethyl 2-cyano-2-methylhy...) Show SMILES C[C@@H](CC1CCCCC1)OC(=O)NN(C)C#N Show InChI InChI=1S/C12H21N3O2/c1-10(8-11-6-4-3-5-7-11)17-12(16)14-15(2)9-13/h10-11H,3-8H2,1-2H3,(H,14,16)/t10-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0250	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition constant against human cathepsin L using Cbz-Phe-Arg-AMC				Bioorg Med Chem Lett 15: 3039-43 (2005) Article DOI: 10.1016/j.bmcl.2005.04.032 BindingDB Entry DOI: 10.7270/Q2MS3S8C
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50167288 ((1S)-1-benzylpropyl 2-cyano-2-methylhydrazinecarbo...) Show SMILES CC[C@@H](Cc1ccccc1)OC(=O)NN(C)C#N Show InChI InChI=1S/C13H17N3O2/c1-3-12(9-11-7-5-4-6-8-11)18-13(17)15-16(2)10-14/h4-8,12H,3,9H2,1-2H3,(H,15,17)/t12-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.0320	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition constant against human cathepsin K in fluorescence assay using Cbz-Phe-Arg-AMC				Bioorg Med Chem Lett 15: 3039-43 (2005) Article DOI: 10.1016/j.bmcl.2005.04.032 BindingDB Entry DOI: 10.7270/Q2MS3S8C
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A] (Human immunodeficiency virus type 1)	BDBM31822 (oxazolidinone, 31) Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@H]1COC(=O)N1)S(=O)(=O)c1ccc(OC)cc1 |r| Show InChI InChI=1S/C28H35N3O10S/c1-37-20-7-9-21(10-8-20)42(35,36)31(14-19-16-40-27(33)29-19)15-24(32)23(13-18-5-3-2-4-6-18)30-28(34)41-25-17-39-26-22(25)11-12-38-26/h2-10,19,22-26,32H,11-17H2,1H3,(H,29,33)(H,30,34)/t19-,22-,23-,24+,25-,26+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0350	-59.7	n/a	n/a	n/a	n/a	n/a	6.4	25
Purdue University					Assay Description The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...				J Med Chem 52: 3902-14 (2009) Article DOI: 10.1021/jm900303m BindingDB Entry DOI: 10.7270/Q20G3HHH
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50167288 ((1S)-1-benzylpropyl 2-cyano-2-methylhydrazinecarbo...) Show SMILES CC[C@@H](Cc1ccccc1)OC(=O)NN(C)C#N Show InChI InChI=1S/C13H17N3O2/c1-3-12(9-11-7-5-4-6-8-11)18-13(17)15-16(2)10-14/h4-8,12H,3,9H2,1-2H3,(H,15,17)/t12-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.0360	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition constant against human cathepsin L using Cbz-Phe-Arg-AMC				Bioorg Med Chem Lett 15: 3039-43 (2005) Article DOI: 10.1016/j.bmcl.2005.04.032 BindingDB Entry DOI: 10.7270/Q2MS3S8C
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50417287 (Aloxi | Aurothioglucose | PALONOSETRON | PALONOSET...) Show SMILES O=C1N(C[C@H]2CCCc3cccc1c23)[C@@H]1CN2CCC1CC2 |wU:4.14,wD:14.16,(.24,-11.26,;.24,-12.8,;1.58,-13.56,;1.58,-15.1,;.24,-15.88,;.24,-17.42,;-1.09,-18.19,;-2.42,-17.42,;-2.42,-15.88,;-3.77,-15.1,;-3.77,-13.56,;-2.43,-12.78,;-1.09,-13.56,;-1.09,-15.1,;2.91,-12.8,;2.91,-11.26,;4.25,-10.49,;5.58,-11.26,;5.58,-12.8,;4.25,-13.56,;4.79,-12.41,;3.77,-11.79,)| Show InChI InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	PDB PubMed	0.0400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Syntex Research Curated by ChEMBL					Assay Description Binding affinity against 5-hydroxytryptamine 3 (5-HT3) receptor in rat brain cortical membranes using radioligand [3H]quipazine				J Med Chem 36: 2645-57 (1993) Checked by Author BindingDB Entry DOI: 10.7270/Q2GM88T8
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cathepsin K (Rattus norvegicus)	BDBM50167288 ((1S)-1-benzylpropyl 2-cyano-2-methylhydrazinecarbo...) Show SMILES CC[C@@H](Cc1ccccc1)OC(=O)NN(C)C#N Show InChI InChI=1S/C13H17N3O2/c1-3-12(9-11-7-5-4-6-8-11)18-13(17)15-16(2)10-14/h4-8,12H,3,9H2,1-2H3,(H,15,17)/t12-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.0720	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition constant against rat cathepsin K				Bioorg Med Chem Lett 15: 3039-43 (2005) Article DOI: 10.1016/j.bmcl.2005.04.032 BindingDB Entry DOI: 10.7270/Q2MS3S8C
					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM50167289 ((1S)-2-cyclohexyl-1-methylethyl 2-cyano-2-methylhy...) Show SMILES C[C@@H](CC1CCCCC1)OC(=O)NN(C)C#N Show InChI InChI=1S/C12H21N3O2/c1-10(8-11-6-4-3-5-7-11)17-12(16)14-15(2)9-13/h10-11H,3-8H2,1-2H3,(H,14,16)/t10-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0770	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition constant against human cathepsin B in fluorescence assay using Cbz-Phe-Arg-AMC				Bioorg Med Chem Lett 15: 3039-43 (2005) Article DOI: 10.1016/j.bmcl.2005.04.032 BindingDB Entry DOI: 10.7270/Q2MS3S8C
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A] (Human immunodeficiency virus type 1)	BDBM31817 (GRL-02031 | methyl-2-pyrrolidinone, 19b) Show SMILES [H][C@]1(C[C@]2([H])CCO[C@]2([H])C1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@H]1CCC(=O)N1)S(=O)(=O)c1ccc(OC)cc1 |r| Show InChI InChI=1S/C30H39N3O8S/c1-39-23-8-10-25(11-9-23)42(37,38)33(18-22-7-12-29(35)31-22)19-27(34)26(15-20-5-3-2-4-6-20)32-30(36)41-24-16-21-13-14-40-28(21)17-24/h2-6,8-11,21-22,24,26-28,34H,7,12-19H2,1H3,(H,31,35)(H,32,36)/t21-,22+,24+,26-,27+,28+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.0990	-57.1	n/a	n/a	n/a	n/a	n/a	6.4	25
Purdue University					Assay Description The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...				J Med Chem 52: 3902-14 (2009) Article DOI: 10.1021/jm900303m BindingDB Entry DOI: 10.7270/Q20G3HHH
					More data for this Ligand-Target Pair
Protein kinase C eta type (Mus musculus)	BDBM50064089 (4-hydroxymethyl-7,10-diisopropyl-8,10,13-trimethyl...) Show SMILES CC(C)[C@@H]1N(C)c2cc3c(c4[nH]cc(C[C@@H](CO)NC1=O)c24)[C@](C)(CC[C@]3(C)C(C)C)C=C |r| Show InChI InChI=1S/C28H41N3O2/c1-9-27(6)10-11-28(7,17(4)5)20-13-21-22-18(14-29-24(22)23(20)27)12-19(15-32)30-26(33)25(16(2)3)31(21)8/h9,13-14,16-17,19,25,29,32H,1,10-12,15H2,2-8H3,(H,30,33)/t19-,25-,27-,28+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of [3H]- PDBu binding to peptide D of mouse skin Protein kinase C eta				Bioorg Med Chem Lett 6: 353-356 (1996) Article DOI: 10.1016/0960-894X(96)00026-1 BindingDB Entry DOI: 10.7270/Q2NG4QMM
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50231938 ((2,5-dimethyloxazol-4-yl)methyl (R)-1-((4S,5S,7R)-...) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CS(C)(=O)=O)NC(=O)OCc1nc(C)oc1C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C Show InChI InChI=1S/C30H53N5O9S/c1-16(2)12-21(24(36)13-18(5)26(37)34-25(17(3)4)28(39)35-30(8,9)10)32-27(38)23(15-45(11,41)42)33-29(40)43-14-22-19(6)44-20(7)31-22/h16-18,21,23-25,36H,12-15H2,1-11H3,(H,32,38)(H,33,40)(H,34,37)(H,35,39)/t18-,21+,23+,24+,25+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Binding affinity to recombinant memapsin 2				Bioorg Med Chem Lett 18: 1031-6 (2008) Article DOI: 10.1016/j.bmcl.2007.12.028 BindingDB Entry DOI: 10.7270/Q2513XZC
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A] (Human immunodeficiency virus type 1)	BDBM31816 (methyl-2-pyrrolidinone, 19a) Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@H]1CCC(=O)N1)S(=O)(=O)c1ccc(OC)cc1 |r| Show InChI InChI=1S/C29H37N3O9S/c1-38-21-8-10-22(11-9-21)42(36,37)32(16-20-7-12-27(34)30-20)17-25(33)24(15-19-5-3-2-4-6-19)31-29(35)41-26-18-40-28-23(26)13-14-39-28/h2-6,8-11,20,23-26,28,33H,7,12-18H2,1H3,(H,30,34)(H,31,35)/t20-,23+,24+,25-,26+,28-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.120	-56.6	n/a	n/a	n/a	n/a	n/a	6.4	25
Purdue University					Assay Description The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...				J Med Chem 52: 3902-14 (2009) Article DOI: 10.1021/jm900303m BindingDB Entry DOI: 10.7270/Q20G3HHH
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50000523 (CHEMBL544784) Show SMILES Cl.O=c1n(cc2CCCc3cccc1c23)[C@@H]1CN2CCC1CC2 |r,wU:15.16,(5.24,-.81,;-3.74,.62,;-2.67,,;-2.67,-1.54,;-1.33,-2.33,;,-1.54,;1.33,-2.33,;2.67,-1.54,;2.67,,;1.33,.77,;1.33,2.31,;,3.1,;-1.33,2.31,;-1.33,.77,;;-4.01,-2.31,;-5.39,-1.47,;-6.79,-2.26,;-5.82,-3.45,;-4.71,-2.85,;-3.99,-3.93,;-5.4,-4.72,;-6.81,-3.88,)| Show InChI InChI=1S/C19H22N2O.ClH/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20;/h2,4,6,11,13,17H,1,3,5,7-10,12H2;1H/t17-;/m1./s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	0.160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Syntex Research Curated by ChEMBL					Assay Description Binding affinity against 5-hydroxytryptamine 3 (5-HT3) receptor in rat brain cortical membranes using radioligand [3H]quipazine				J Med Chem 36: 2645-57 (1993) Checked by Author BindingDB Entry DOI: 10.7270/Q2GM88T8
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50000453 (CHEMBL540055) Show SMILES Cl.COc1cccc2c1ccn([C@@H]1CN3CCC1CC3)c2=O |r,wU:12.11,(5.25,.07,;2.41,-3.7,;1.34,-3.08,;1.33,-1.54,;2.67,-.77,;2.67,.77,;1.33,1.54,;,.77,;,-.77,;-1.33,-1.54,;-2.69,-.77,;-2.69,.77,;-4.02,1.55,;-3.98,3.16,;-5.37,3.98,;-5.91,2.55,;-4.84,1.88,;-5.42,.72,;-6.81,1.56,;-6.78,3.19,;-1.33,1.54,;-1.33,2.77,)| Show InChI InChI=1S/C17H20N2O2.ClH/c1-21-16-4-2-3-14-13(16)7-10-19(17(14)20)15-11-18-8-5-12(15)6-9-18;/h2-4,7,10,12,15H,5-6,8-9,11H2,1H3;1H/t15-;/m1./s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	0.160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Syntex Research Curated by ChEMBL					Assay Description Binding affinity against 5-hydroxytryptamine 3 (5-HT3) receptor in rat brain cortical membranes using radioligand [3H]quipazine				J Med Chem 36: 2645-57 (1993) Checked by Author BindingDB Entry DOI: 10.7270/Q2GM88T8
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50000450 (CHEMBL542669) Show SMILES Cl.COc1cccc2C(=O)N(CCc12)C1CN2CCC1CC2 |(5.25,.07,;2.41,-3.7,;1.34,-3.08,;1.33,-1.54,;2.67,-.77,;2.67,.77,;1.33,1.54,;,.77,;-1.33,1.54,;-1.33,2.77,;-2.69,.77,;-2.69,-.77,;-1.33,-1.54,;,-.77,;-4.02,1.55,;-3.98,3.16,;-5.37,3.98,;-5.91,2.55,;-4.84,1.88,;-5.42,.72,;-6.81,1.56,;-6.78,3.19,)| Show InChI InChI=1S/C17H22N2O2.ClH/c1-21-16-4-2-3-14-13(16)7-10-19(17(14)20)15-11-18-8-5-12(15)6-9-18;/h2-4,12,15H,5-11H2,1H3;1H	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Syntex Research Curated by ChEMBL					Assay Description Binding affinity against 5-hydroxytryptamine 3 (5-HT3) receptor in rat brain cortical membranes using radioligand [3H]quipazine				J Med Chem 36: 2645-57 (1993) Checked by Author BindingDB Entry DOI: 10.7270/Q2GM88T8
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50000471 (CHEMBL542900) Show SMILES Cl.CCc1cccc2c1ccn([C@@H]1CN3CCC1CC3)c2=O |r,wU:12.11,(5.25,.07,;2.41,-3.7,;1.34,-3.08,;1.33,-1.54,;2.67,-.77,;2.67,.77,;1.33,1.54,;,.77,;,-.77,;-1.33,-1.54,;-2.69,-.77,;-2.69,.77,;-4.02,1.55,;-3.98,3.16,;-5.37,3.98,;-5.91,2.55,;-4.84,1.88,;-5.42,.72,;-6.81,1.56,;-6.78,3.19,;-1.33,1.54,;-1.33,2.77,)| Show InChI InChI=1S/C18H22N2O.ClH/c1-2-13-4-3-5-16-15(13)8-11-20(18(16)21)17-12-19-9-6-14(17)7-10-19;/h3-5,8,11,14,17H,2,6-7,9-10,12H2,1H3;1H/t17-;/m1./s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Syntex Research Curated by ChEMBL					Assay Description Binding affinity against 5-hydroxytryptamine 3 (5-HT3) receptor in rat brain cortical membranes using radioligand [3H]quipazine				J Med Chem 36: 2645-57 (1993) Checked by Author BindingDB Entry DOI: 10.7270/Q2GM88T8
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50000457 (CHEMBL542904) Show SMILES Cl.CCc1cccc2C(=O)N(CCc12)C1CN2CCC1CC2 |(5.25,.07,;2.41,-3.7,;1.34,-3.08,;1.33,-1.54,;2.67,-.77,;2.67,.77,;1.33,1.54,;,.77,;-1.33,1.54,;-1.33,2.77,;-2.69,.77,;-2.69,-.77,;-1.33,-1.54,;,-.77,;-4.02,1.55,;-3.98,3.16,;-5.37,3.98,;-5.91,2.55,;-4.84,1.88,;-5.42,.72,;-6.81,1.56,;-6.78,3.19,)| Show InChI InChI=1S/C18H24N2O.ClH/c1-2-13-4-3-5-16-15(13)8-11-20(18(16)21)17-12-19-9-6-14(17)7-10-19;/h3-5,14,17H,2,6-12H2,1H3;1H	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Syntex Research Curated by ChEMBL					Assay Description Binding affinity against 5-hydroxytryptamine 3 (5-HT3) receptor in rat brain cortical membranes using radioligand [3H]quipazine				J Med Chem 36: 2645-57 (1993) Checked by Author BindingDB Entry DOI: 10.7270/Q2GM88T8
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A] (Human immunodeficiency virus type 1)	BDBM31823 (oxazolidinone, 32) Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@H]1COC(=O)N1)S(=O)(=O)c1ccc(N)cc1 |r| Show InChI InChI=1S/C27H34N4O9S/c28-18-6-8-20(9-7-18)41(35,36)31(13-19-15-39-26(33)29-19)14-23(32)22(12-17-4-2-1-3-5-17)30-27(34)40-24-16-38-25-21(24)10-11-37-25/h1-9,19,21-25,32H,10-16,28H2,(H,29,33)(H,30,34)/t19-,21-,22-,23+,24-,25+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.240	-54.9	n/a	n/a	n/a	n/a	n/a	6.4	25
Purdue University					Assay Description The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...				J Med Chem 52: 3902-14 (2009) Article DOI: 10.1021/jm900303m BindingDB Entry DOI: 10.7270/Q20G3HHH
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50056419 (4-Amino-N-(1-aza-bicyclo[2.2.2]oct-3-yl)-5-chloro-...) Show SMILES COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CN2CCC1CC2 |wD:13.13,TLB:12:13:17.16:19.20,(11.11,-14.18,;11.11,-12.63,;9.77,-11.88,;8.43,-12.66,;7.09,-11.89,;5.75,-12.66,;7.09,-10.33,;5.76,-9.57,;8.43,-9.56,;9.75,-10.36,;11.09,-9.59,;11.11,-8.04,;12.44,-10.36,;13.77,-9.59,;14.8,-8.58,;16.63,-8.19,;17.94,-9.45,;16.9,-10.39,;15.57,-9.1,;15.88,-7.77,;16.88,-7.14,)| Show InChI InChI=1S/C15H20ClN3O2/c1-21-14-7-12(17)11(16)6-10(14)15(20)18-13-8-19-4-2-9(13)3-5-19/h6-7,9,13H,2-5,8,17H2,1H3,(H,18,20)/t13-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	0.25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Syntex Research Curated by ChEMBL					Assay Description Binding affinity against 5-hydroxytryptamine 3 (5-HT3) receptor in rat brain cortical membranes using radioligand [3H]quipazine				J Med Chem 36: 2645-57 (1993) Checked by Author BindingDB Entry DOI: 10.7270/Q2GM88T8
					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM50167288 ((1S)-1-benzylpropyl 2-cyano-2-methylhydrazinecarbo...) Show SMILES CC[C@@H](Cc1ccccc1)OC(=O)NN(C)C#N Show InChI InChI=1S/C13H17N3O2/c1-3-12(9-11-7-5-4-6-8-11)18-13(17)15-16(2)10-14/h4-8,12H,3,9H2,1-2H3,(H,15,17)/t12-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition constant against human cathepsin B in fluorescence assay using Cbz-Phe-Arg-AMC				Bioorg Med Chem Lett 15: 3039-43 (2005) Article DOI: 10.1016/j.bmcl.2005.04.032 BindingDB Entry DOI: 10.7270/Q2MS3S8C
					More data for this Ligand-Target Pair
Neprilysin (Homo sapiens (Human))	BDBM50411736 (CHEMBL271225) Show SMILES CC(C)C[C@H](S)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(O)=O Show InChI InChI=1S/C21H25NO3S/c1-14(2)12-19(26)20(23)22-18(21(24)25)13-15-8-10-17(11-9-15)16-6-4-3-5-7-16/h3-11,14,18-19,26H,12-13H2,1-2H3,(H,22,23)(H,24,25)/t18-,19-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	0.280	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of human recombinant NEP by fluorescence assay				Bioorg Med Chem Lett 18: 732-7 (2008) Article DOI: 10.1016/j.bmcl.2007.11.048 BindingDB Entry DOI: 10.7270/Q2GT5PCB
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A] (Human immunodeficiency virus type 1)	BDBM31814 (methyl-2-pyrrolidinone, 18a) Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@@H]1CCC(=O)N1)S(=O)(=O)c1ccc(N)cc1 |r| Show InChI InChI=1S/C28H36N4O8S/c29-19-6-9-21(10-7-19)41(36,37)32(15-20-8-11-26(34)30-20)16-24(33)23(14-18-4-2-1-3-5-18)31-28(35)40-25-17-39-27-22(25)12-13-38-27/h1-7,9-10,20,22-25,27,33H,8,11-17,29H2,(H,30,34)(H,31,35)/t20-,22-,23-,24+,25-,27+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.280	-54.5	n/a	n/a	n/a	n/a	n/a	6.4	25
Purdue University					Assay Description The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...				J Med Chem 52: 3902-14 (2009) Article DOI: 10.1021/jm900303m BindingDB Entry DOI: 10.7270/Q20G3HHH
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A] (Human immunodeficiency virus type 1)	BDBM31820 (oxazolidinone, 29) Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@@H]1COC(=O)N1)S(=O)(=O)c1ccc(OC)cc1 |r| Show InChI InChI=1S/C28H35N3O10S/c1-37-20-7-9-21(10-8-20)42(35,36)31(14-19-16-40-27(33)29-19)15-24(32)23(13-18-5-3-2-4-6-18)30-28(34)41-25-17-39-26-22(25)11-12-38-26/h2-10,19,22-26,32H,11-17H2,1H3,(H,29,33)(H,30,34)/t19-,22+,23+,24-,25+,26-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.280	-54.5	n/a	n/a	n/a	n/a	n/a	6.4	25
Purdue University					Assay Description The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...				J Med Chem 52: 3902-14 (2009) Article DOI: 10.1021/jm900303m BindingDB Entry DOI: 10.7270/Q20G3HHH
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A] (Human immunodeficiency virus type 1)	BDBM31819 (methyl-2-pyrrolidinone, 20b) Show SMILES [H][C@]1(C[C@]2([H])CCO[C@]2([H])C1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@H]1CCC(=O)N1)S(=O)(=O)c1ccc(N)cc1 |r| Show InChI InChI=1S/C29H38N4O7S/c30-21-6-9-24(10-7-21)41(37,38)33(17-22-8-11-28(35)31-22)18-26(34)25(14-19-4-2-1-3-5-19)32-29(36)40-23-15-20-12-13-39-27(20)16-23/h1-7,9-10,20,22-23,25-27,34H,8,11-18,30H2,(H,31,35)(H,32,36)/t20-,22+,23+,25-,26+,27+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	0.310	-54.3	n/a	n/a	n/a	n/a	n/a	6.4	25
Purdue University					Assay Description The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...				J Med Chem 52: 3902-14 (2009) Article DOI: 10.1021/jm900303m BindingDB Entry DOI: 10.7270/Q20G3HHH
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A] (Human immunodeficiency virus type 1)	BDBM31813 (methyl-2-pyrrolidinone, 17b) Show SMILES [H][C@]1(C[C@]2([H])CCO[C@]2([H])C1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@@H]1CCC(=O)N1)S(=O)(=O)c1ccc(OC)cc1 |r| Show InChI InChI=1S/C30H39N3O8S/c1-39-23-8-10-25(11-9-23)42(37,38)33(18-22-7-12-29(35)31-22)19-27(34)26(15-20-5-3-2-4-6-20)32-30(36)41-24-16-21-13-14-40-28(21)17-24/h2-6,8-11,21-22,24,26-28,34H,7,12-19H2,1H3,(H,31,35)(H,32,36)/t21-,22-,24+,26-,27+,28+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	0.310	-54.3	n/a	n/a	n/a	n/a	n/a	6.4	25
Purdue University					Assay Description The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...				J Med Chem 52: 3902-14 (2009) Article DOI: 10.1021/jm900303m BindingDB Entry DOI: 10.7270/Q20G3HHH
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A] (Human immunodeficiency virus type 1)	BDBM31821 (oxazolidinone, 30) Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@@H]1COC(=O)N1)S(=O)(=O)c1ccc(N)cc1 |r| Show InChI InChI=1S/C27H34N4O9S/c28-18-6-8-20(9-7-18)41(35,36)31(13-19-15-39-26(33)29-19)14-23(32)22(12-17-4-2-1-3-5-17)30-27(34)40-24-16-38-25-21(24)10-11-37-25/h1-9,19,21-25,32H,10-16,28H2,(H,29,33)(H,30,34)/t19-,21+,22+,23-,24+,25-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.310	-54.3	n/a	n/a	n/a	n/a	n/a	6.4	25
Purdue University					Assay Description The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...				J Med Chem 52: 3902-14 (2009) Article DOI: 10.1021/jm900303m BindingDB Entry DOI: 10.7270/Q20G3HHH
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50000475 (CHEMBL555068) Show SMILES Cl.Cc1cccc2C(=O)N(CCc12)[C@@H]1CN2CCC1CC2 |r,wU:13.13,(5.24,.45,;1.33,-2.77,;1.33,-1.54,;2.67,-.77,;2.67,.77,;1.33,1.54,;,.77,;-1.33,1.54,;-1.33,2.77,;-2.69,.77,;-2.69,-.77,;-1.33,-1.54,;,-.77,;-4.02,1.55,;-3.98,3.16,;-5.37,3.98,;-5.91,2.55,;-4.84,1.88,;-5.42,.72,;-6.81,1.56,;-6.78,3.19,)| Show InChI InChI=1S/C17H22N2O.ClH/c1-12-3-2-4-15-14(12)7-10-19(17(15)20)16-11-18-8-5-13(16)6-9-18;/h2-4,13,16H,5-11H2,1H3;1H/t16-;/m1./s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.320	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Syntex Research Curated by ChEMBL					Assay Description Binding affinity against 5-hydroxytryptamine 3 (5-HT3) receptor in rat brain cortical membranes using radioligand [3H]quipazine				J Med Chem 36: 2645-57 (1993) Checked by Author BindingDB Entry DOI: 10.7270/Q2GM88T8
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50000460 (CHEMBL540057) Show SMILES Cl.[H][C@]12CCCc3cccc(C(=O)N(C1)C1CN4CCC1CC4)c23 |r,wD:2.0,(5.24,-.81,;,-2.57,;,-1.54,;1.33,-2.33,;2.67,-1.54,;2.67,,;1.33,.77,;1.33,2.31,;,3.1,;-1.33,2.31,;-1.33,.77,;-2.67,,;-3.74,.62,;-2.67,-1.54,;-1.33,-2.33,;-4.01,-2.31,;-5.39,-1.47,;-6.79,-2.26,;-5.82,-3.45,;-4.71,-2.85,;-3.99,-3.93,;-5.4,-4.72,;-6.81,-3.88,;)| Show InChI InChI=1S/C19H24N2O.ClH/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20;/h2,4,6,13,15,17H,1,3,5,7-12H2;1H/t15-,17?;/m0./s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	0.320	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Syntex Research Curated by ChEMBL					Assay Description Binding affinity against 5-hydroxytryptamine 3 (5-HT3) receptor in rat brain cortical membranes using radioligand [3H]quipazine				J Med Chem 36: 2645-57 (1993) Checked by Author BindingDB Entry DOI: 10.7270/Q2GM88T8
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50000455 (CHEMBL2093898) Show SMILES Cl.Cn1cc(C(=O)N[C@@H]2CN3CCC2CC3)c2ccccc12 |r,wD:8.6,(8.85,2.41,;2.14,-2.4,;1.76,-1.23,;2.65,.02,;1.76,1.23,;2.24,2.69,;1.42,3.61,;3.74,3.01,;4.22,4.47,;3.12,5.65,;3.61,7.18,;4.97,6.47,;4.61,5.26,;5.81,4.78,;6.29,6.32,;5.19,7.52,;.3,.77,;-1.03,1.55,;-2.37,.77,;-2.37,-.77,;-1.03,-1.55,;.3,-.77,)| Show InChI InChI=1S/C17H21N3O.ClH/c1-19-10-14(13-4-2-3-5-16(13)19)17(21)18-15-11-20-8-6-12(15)7-9-20;/h2-5,10,12,15H,6-9,11H2,1H3,(H,18,21);1H/t15-;/m1./s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Syntex Research Curated by ChEMBL					Assay Description Binding affinity against 5-hydroxytryptamine 3 (5-HT3) receptor in rat brain cortical membranes using radioligand [3H]quipazine				J Med Chem 36: 2645-57 (1993) Checked by Author BindingDB Entry DOI: 10.7270/Q2GM88T8
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50000469 (CHEMBL542903) Show SMILES Cl.O=c1n(cc2CCCCc3cccc1c23)[C@@H]1CN2CCC1CC2 |r,wD:16.17,(10.72,2.93,;3,5.97,;2.65,4.82,;3.7,3.7,;3.24,2.21,;1.74,1.87,;1.52,.37,;.18,-.4,;-.81,,;-1.5,1.28,;-.79,2.68,;-1.84,3.81,;-1.39,5.27,;.1,5.61,;1.15,4.48,;.69,3,;5.16,4.04,;5.59,5.56,;7.12,5.92,;7.21,4.43,;6.03,4.11,;6.23,2.87,;7.76,3.25,;8.21,4.78,)| Show InChI InChI=1S/C20H24N2O.ClH/c23-20-17-7-3-6-15-4-1-2-5-16(19(15)17)12-22(20)18-13-21-10-8-14(18)9-11-21;/h3,6-7,12,14,18H,1-2,4-5,8-11,13H2;1H/t18-;/m1./s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Syntex Research Curated by ChEMBL					Assay Description Binding affinity against 5-hydroxytryptamine 3 (5-HT3) receptor in rat brain cortical membranes using radioligand [3H]quipazine				J Med Chem 36: 2645-57 (1993) Checked by Author BindingDB Entry DOI: 10.7270/Q2GM88T8
					More data for this Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A/4B/4C/4D (Homo sapiens (Human))	BDBM14775 (3-(cyclopentyloxy)-N-(3,5-dichloropyridin-4-yl)-4-...) Show SMILES COc1ccc(cc1OC1CCCC1)C(=O)Nc1c(Cl)cncc1Cl Show InChI InChI=1S/C18H18Cl2N2O3/c1-24-15-7-6-11(8-16(15)25-12-4-2-3-5-12)18(23)22-17-13(19)9-21-10-14(17)20/h6-10,12H,2-5H2,1H3,(H,21,22,23)	PDB UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Rh£ne-Poulenc Rorer Central Research Curated by ChEMBL					Assay Description Affinity for rolipram binding site of phosphodiesterase type IV (PDE4)				Bioorg Med Chem Lett 8: 3053-8 (1998) BindingDB Entry DOI: 10.7270/Q2PV6NK6
					More data for this Ligand-Target Pair				3D Structure (crystal)
cAMP-specific 3',5'-cyclic phosphodiesterase 4A/4B/4C/4D (Homo sapiens (Human))	BDBM14775 (3-(cyclopentyloxy)-N-(3,5-dichloropyridin-4-yl)-4-...) Show SMILES COc1ccc(cc1OC1CCCC1)C(=O)Nc1c(Cl)cncc1Cl Show InChI InChI=1S/C18H18Cl2N2O3/c1-24-15-7-6-11(8-16(15)25-12-4-2-3-5-12)18(23)22-17-13(19)9-21-10-14(17)20/h6-10,12H,2-5H2,1H3,(H,21,22,23)	PDB UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Rh£ne-Poulenc Rorer Central Research Curated by ChEMBL					Assay Description Binding affinity against PDE4 was determined using [3H]- rolipram in guinea pig brain membrane binding assay				Bioorg Med Chem Lett 8: 1867-72 (1998) BindingDB Entry DOI: 10.7270/Q2CJ8GPB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Pro-cathepsin H (Homo sapiens (Human))	BDBM50167290 ((1S)-2-cyclohexyl-1-methylethyl 2-cyano-2-isopropy...) Show SMILES C[C@@H](CC1CCCCC1)OC(=O)NN(C#N)C(C)C Show InChI InChI=1S/C14H25N3O2/c1-11(2)17(10-15)16-14(18)19-12(3)9-13-7-5-4-6-8-13/h11-13H,4-9H2,1-3H3,(H,16,18)/t12-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.460	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition constant against human cathepsin H using L-Arg-b-naphthalamide				Bioorg Med Chem Lett 15: 3039-43 (2005) Article DOI: 10.1016/j.bmcl.2005.04.032 BindingDB Entry DOI: 10.7270/Q2MS3S8C
					More data for this Ligand-Target Pair
Protein kinase C eta type (Mus musculus)	BDBM50057512 ((1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-...) Show SMILES CCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(=O)CCC |c:23,t:12| Show InChI InChI=1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,18+,19-,22?,24-,26-,27-,28-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of [3H]- PDBu binding to peptide D of mouse skin Protein kinase C eta				Bioorg Med Chem Lett 6: 353-356 (1996) Article DOI: 10.1016/0960-894X(96)00026-1 BindingDB Entry DOI: 10.7270/Q2NG4QMM
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50000445 (CHEMBL555038) Show SMILES Cl.Cc1cccc2c1ccn(C1CN3CCC1CC3)c2=O |(5.24,.45,;1.33,-2.77,;1.33,-1.54,;2.67,-.77,;2.67,.77,;1.33,1.54,;,.77,;,-.77,;-1.33,-1.54,;-2.69,-.77,;-2.69,.77,;-4.02,1.55,;-3.98,3.16,;-5.37,3.98,;-5.91,2.55,;-4.84,1.88,;-5.42,.72,;-6.81,1.56,;-6.78,3.19,;-1.33,1.54,;-1.33,2.77,)| Show InChI InChI=1S/C17H20N2O.ClH/c1-12-3-2-4-15-14(12)7-10-19(17(15)20)16-11-18-8-5-13(16)6-9-18;/h2-4,7,10,13,16H,5-6,8-9,11H2,1H3;1H	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.630	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Syntex Research Curated by ChEMBL					Assay Description Binding affinity against 5-hydroxytryptamine 3 (5-HT3) receptor in rat brain cortical membranes using radioligand [3H]quipazine				J Med Chem 36: 2645-57 (1993) Checked by Author BindingDB Entry DOI: 10.7270/Q2GM88T8
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50000462 (CHEMBL545719) Show SMILES Cl.O=c1n(cc2CCc3cccc1c23)C1CN2CCC1CC2 |(5.29,-.99,;-1.31,-3.3,;-1.32,-2.04,;-2.66,-1.28,;-2.66,.25,;-1.32,1.01,;-1.01,2.56,;.94,2.54,;1.34,1.01,;2.67,.25,;2.67,-1.28,;1.34,-2.04,;,-1.28,;,.25,;-4.01,-2.07,;-3.97,-3.71,;-5.39,-4.55,;-5.94,-3.08,;-4.85,-2.41,;-5.43,-1.23,;-6.85,-2.08,;-6.82,-3.74,)| Show InChI InChI=1S/C18H20N2O.ClH/c21-18-15-3-1-2-13-4-5-14(17(13)15)10-20(18)16-11-19-8-6-12(16)7-9-19;/h1-3,10,12,16H,4-9,11H2;1H	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.630	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Syntex Research Curated by ChEMBL					Assay Description Binding affinity against 5-hydroxytryptamine 3 (5-HT3) receptor in rat brain cortical membranes using radioligand [3H]quipazine				J Med Chem 36: 2645-57 (1993) Checked by Author BindingDB Entry DOI: 10.7270/Q2GM88T8
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50167290 ((1S)-2-cyclohexyl-1-methylethyl 2-cyano-2-isopropy...) Show SMILES C[C@@H](CC1CCCCC1)OC(=O)NN(C#N)C(C)C Show InChI InChI=1S/C14H25N3O2/c1-11(2)17(10-15)16-14(18)19-12(3)9-13-7-5-4-6-8-13/h11-13H,4-9H2,1-3H3,(H,16,18)/t12-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.790	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition constant against human cathepsin L using Cbz-Phe-Arg-AMC				Bioorg Med Chem Lett 15: 3039-43 (2005) Article DOI: 10.1016/j.bmcl.2005.04.032 BindingDB Entry DOI: 10.7270/Q2MS3S8C
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50000446 (CHEMBL88565) Show SMILES CN1C2CCC1CC(C2)n1cc2CCCc3cccc(c23)c1=O |THB:9:7:1:3.4| Show InChI InChI=1S/C20H24N2O/c1-21-15-8-9-16(21)11-17(10-15)22-12-14-6-2-4-13-5-3-7-18(19(13)14)20(22)23/h3,5,7,12,15-17H,2,4,6,8-11H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	0.790	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Syntex Research Curated by ChEMBL					Assay Description Binding affinity against 5-hydroxytryptamine 3 (5-HT3) receptor in rat brain cortical membranes using radioligand [3H]quipazine				J Med Chem 36: 2645-57 (1993) Checked by Author BindingDB Entry DOI: 10.7270/Q2GM88T8
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50449636 (BRL-43694 | GRANISETRON | Kytril | LY-278584 | San...) Show SMILES [H][C@]12CCC[C@]([H])(C[C@H](C1)NC(=O)c1nn(C)c3ccccc13)N2C |r,TLB:24:23:8.9.7:2.4.3| Show InChI InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/t12-,13-,14+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase KEGG PC cid PC sid UniChem Similars	PubMed	0.790	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Syntex Research Curated by ChEMBL					Assay Description Binding affinity against 5-hydroxytryptamine 3 (5-HT3) receptor in rat brain cortical membranes using radioligand [3H]quipazine				J Med Chem 36: 2645-57 (1993) Checked by Author BindingDB Entry DOI: 10.7270/Q2GM88T8
					More data for this Ligand-Target Pair
Neprilysin (Homo sapiens (Human))	BDBM50411731 (CHEMBL257726) Show SMILES CC[C@H](S)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(O)=O Show InChI InChI=1S/C19H21NO3S/c1-2-17(24)18(21)20-16(19(22)23)12-13-8-10-15(11-9-13)14-6-4-3-5-7-14/h3-11,16-17,24H,2,12H2,1H3,(H,20,21)(H,22,23)/t16-,17-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of human recombinant NEP by fluorescence assay				Bioorg Med Chem Lett 18: 732-7 (2008) Article DOI: 10.1016/j.bmcl.2007.11.048 BindingDB Entry DOI: 10.7270/Q2GT5PCB
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A] (Human immunodeficiency virus type 1)	BDBM31818 (methyl-2-pyrrolidinone, 20a) Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@H]1CCC(=O)N1)S(=O)(=O)c1ccc(N)cc1 |r| Show InChI InChI=1S/C28H36N4O8S/c29-19-6-9-21(10-7-19)41(36,37)32(15-20-8-11-26(34)30-20)16-24(33)23(14-18-4-2-1-3-5-18)31-28(35)40-25-17-39-27-22(25)12-13-38-27/h1-7,9-10,20,22-25,27,33H,8,11-17,29H2,(H,30,34)(H,31,35)/t20-,22+,23+,24-,25+,27-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.850	-51.8	n/a	n/a	n/a	n/a	n/a	6.4	25
Purdue University					Assay Description The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...				J Med Chem 52: 3902-14 (2009) Article DOI: 10.1021/jm900303m BindingDB Entry DOI: 10.7270/Q20G3HHH
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A] (Human immunodeficiency virus type 1)	BDBM31812 (methyl-2-pyrrolidinone, 17a) Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@@H]1CCC(=O)N1)S(=O)(=O)c1ccc(OC)cc1 |r| Show InChI InChI=1S/C29H37N3O9S/c1-38-21-8-10-22(11-9-21)42(36,37)32(16-20-7-12-27(34)30-20)17-25(33)24(15-19-5-3-2-4-6-19)31-29(35)41-26-18-40-28-23(26)13-14-39-28/h2-6,8-11,20,23-26,28,33H,7,12-18H2,1H3,(H,30,34)(H,31,35)/t20-,23-,24-,25+,26-,28+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.850	-51.8	n/a	n/a	n/a	n/a	n/a	6.4	25
Purdue University					Assay Description The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...				J Med Chem 52: 3902-14 (2009) Article DOI: 10.1021/jm900303m BindingDB Entry DOI: 10.7270/Q20G3HHH
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50322229 (4-(4-Iodophenyl)-1-((4-methoxy-1H-indol-3-yl)methy...) Show SMILES COc1cccc2[nH]cc(CN3CCC(O)(CC3)c3ccc(I)cc3)c12 Show InChI InChI=1S/C21H23IN2O2/c1-26-19-4-2-3-18-20(19)15(13-23-18)14-24-11-9-21(25,10-12-24)16-5-7-17(22)8-6-16/h2-8,13,23,25H,9-12,14H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Advancing Translational Sciences Curated by ChEMBL					Assay Description Displacement of [3H]methylspiperone from human D2L receptor expressed in HEK cell membrane after 90 mins by scintillation counting analysis				J Med Chem 57: 3450-63 (2014) Article DOI: 10.1021/jm500126s BindingDB Entry DOI: 10.7270/Q2MW2JN2
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50000468 (CHEMBL539020) Show SMILES Cl.Cc1cccc2c1c(C)cn(C1CN3CCC1CC3)c2=O |(5.24,.45,;1.33,-2.77,;1.33,-1.54,;2.67,-.77,;2.67,.77,;1.33,1.54,;,.77,;,-.77,;-1.33,-1.54,;-1.33,-2.77,;-2.69,-.77,;-2.69,.77,;-4.02,1.55,;-3.98,3.16,;-5.37,3.98,;-5.91,2.55,;-4.84,1.88,;-5.42,.72,;-6.81,1.56,;-6.78,3.19,;-1.33,1.54,;-1.33,2.77,)| Show InChI InChI=1S/C18H22N2O.ClH/c1-12-4-3-5-15-17(12)13(2)10-20(18(15)21)16-11-19-8-6-14(16)7-9-19;/h3-5,10,14,16H,6-9,11H2,1-2H3;1H	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Syntex Research Curated by ChEMBL					Assay Description Binding affinity against 5-hydroxytryptamine 3 (5-HT3) receptor in rat brain cortical membranes using radioligand [3H]quipazine				J Med Chem 36: 2645-57 (1993) Checked by Author BindingDB Entry DOI: 10.7270/Q2GM88T8
					More data for this Ligand-Target Pair

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