Compile Data Set for Download or QSAR

Found 2921 hits with Last Name = 'kinzel' and Initial = 'o'   

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
Small conductance calcium-activated potassium channel protein 1/2/3 (Rattus norvegicus-RAT-Rattus norvegicus (Rat))	BDBM392076 (US10301272, Example 7/9) Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12 |r,wU:27.28,wD:29.33,(8.76,1.15,;7.67,.06,;6.19,.46,;7.28,1.55,;8.07,-1.42,;6.98,-2.51,;6.59,-4,;8.07,-3.6,;5.5,-2.11,;5.1,-.63,;3.61,-.23,;2.52,-1.32,;1.03,-.92,;.56,.55,;-.98,.55,;-1.46,-.92,;-.21,-1.82,;-.21,-3.36,;-1.55,-4.13,;-2.88,-3.36,;-4.21,-4.13,;-4.21,-5.67,;-2.88,-6.44,;-1.55,-5.67,;-2.07,1.64,;-1.67,3.12,;-3.56,1.24,;-4.65,2.33,;-6.19,2.33,;-6.19,3.87,;-4.65,3.87,;-7.28,4.96,;-6.88,6.44,;-8.76,4.56,;2.92,-2.8,;1.83,-3.89,;2.23,-5.38,;3.72,-5.78,;4.81,-4.69,;4.41,-3.2,)| Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0120	n/a	n/a	n/a	n/a	n/a	n/a
Phenex Pharmaceuticals AG Curated by ChEMBL					Assay Description Displacement of [125I]apamin from rat brain SkCa channel after 60 mins by scintillation counting analysis				Bioorg Med Chem Lett 28: 1446-1455 (2018) Article DOI: 10.1016/j.bmcl.2018.03.093 BindingDB Entry DOI: 10.7270/Q27W6FPC
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Homo sapiens (Human))	BDBM392076 (US10301272, Example 7/9) Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12 |r,wU:27.28,wD:29.33,(8.76,1.15,;7.67,.06,;6.19,.46,;7.28,1.55,;8.07,-1.42,;6.98,-2.51,;6.59,-4,;8.07,-3.6,;5.5,-2.11,;5.1,-.63,;3.61,-.23,;2.52,-1.32,;1.03,-.92,;.56,.55,;-.98,.55,;-1.46,-.92,;-.21,-1.82,;-.21,-3.36,;-1.55,-4.13,;-2.88,-3.36,;-4.21,-4.13,;-4.21,-5.67,;-2.88,-6.44,;-1.55,-5.67,;-2.07,1.64,;-1.67,3.12,;-3.56,1.24,;-4.65,2.33,;-6.19,2.33,;-6.19,3.87,;-4.65,3.87,;-7.28,4.96,;-6.88,6.44,;-8.76,4.56,;2.92,-2.8,;1.83,-3.89,;2.23,-5.38,;3.72,-5.78,;4.81,-4.69,;4.41,-3.2,)| Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0230	n/a	n/a	n/a	n/a	n/a	n/a
Phenex Pharmaceuticals AG Curated by ChEMBL					Assay Description Displacement of [125I]-endothelin-1 from human recombinant ETA receptor after 120 mins by scintillation counting analysis				Bioorg Med Chem Lett 28: 1446-1455 (2018) Article DOI: 10.1016/j.bmcl.2018.03.093 BindingDB Entry DOI: 10.7270/Q27W6FPC
					More data for this Ligand-Target Pair
C-C chemokine receptor type 1 (Homo sapiens (Human))	BDBM392076 (US10301272, Example 7/9) Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12 |r,wU:27.28,wD:29.33,(8.76,1.15,;7.67,.06,;6.19,.46,;7.28,1.55,;8.07,-1.42,;6.98,-2.51,;6.59,-4,;8.07,-3.6,;5.5,-2.11,;5.1,-.63,;3.61,-.23,;2.52,-1.32,;1.03,-.92,;.56,.55,;-.98,.55,;-1.46,-.92,;-.21,-1.82,;-.21,-3.36,;-1.55,-4.13,;-2.88,-3.36,;-4.21,-4.13,;-4.21,-5.67,;-2.88,-6.44,;-1.55,-5.67,;-2.07,1.64,;-1.67,3.12,;-3.56,1.24,;-4.65,2.33,;-6.19,2.33,;-6.19,3.87,;-4.65,3.87,;-7.28,4.96,;-6.88,6.44,;-8.76,4.56,;2.92,-2.8,;1.83,-3.89,;2.23,-5.38,;3.72,-5.78,;4.81,-4.69,;4.41,-3.2,)| Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0810	n/a	n/a	n/a	n/a	n/a	n/a
Phenex Pharmaceuticals AG Curated by ChEMBL					Assay Description Displacement of [125I]MIP-1alpha from human recombinant CCR1 receptor after 120 mins by scintillation counting analysis				Bioorg Med Chem Lett 28: 1446-1455 (2018) Article DOI: 10.1016/j.bmcl.2018.03.093 BindingDB Entry DOI: 10.7270/Q27W6FPC
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM50543677 (CHEMBL4635823) Show SMILES C[C@H](NS(=O)(=O)c1ccc(-c2sc(nc2C(=O)N2CCCC[C@@H]2C)-c2nnc(CC(C)(C)C(O)=O)o2)c(C(F)F)c1F)C(F)(F)F |r| Show InChI InChI=1S/C27H29F6N5O6S2/c1-12-7-5-6-10-38(12)24(39)19-20(45-23(34-19)22-36-35-16(44-22)11-26(3,4)25(40)41)14-8-9-15(18(28)17(14)21(29)30)46(42,43)37-13(2)27(31,32)33/h8-9,12-13,21,37H,5-7,10-11H2,1-4H3,(H,40,41)/t12-,13-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
Phenex Pharmaceuticals AG Curated by ChEMBL					Assay Description Binding affinity to recombinant human RORgammat transfected in human HEK293T cells incubated for 24 hrs by dual-glo luciferase reporter gene assay				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.127174 BindingDB Entry DOI: 10.7270/Q2862M1T
					More data for this Ligand-Target Pair
Cholecystokinin receptor type A (Homo sapiens (Human))	BDBM392076 (US10301272, Example 7/9) Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12 |r,wU:27.28,wD:29.33,(8.76,1.15,;7.67,.06,;6.19,.46,;7.28,1.55,;8.07,-1.42,;6.98,-2.51,;6.59,-4,;8.07,-3.6,;5.5,-2.11,;5.1,-.63,;3.61,-.23,;2.52,-1.32,;1.03,-.92,;.56,.55,;-.98,.55,;-1.46,-.92,;-.21,-1.82,;-.21,-3.36,;-1.55,-4.13,;-2.88,-3.36,;-4.21,-4.13,;-4.21,-5.67,;-2.88,-6.44,;-1.55,-5.67,;-2.07,1.64,;-1.67,3.12,;-3.56,1.24,;-4.65,2.33,;-6.19,2.33,;-6.19,3.87,;-4.65,3.87,;-7.28,4.96,;-6.88,6.44,;-8.76,4.56,;2.92,-2.8,;1.83,-3.89,;2.23,-5.38,;3.72,-5.78,;4.81,-4.69,;4.41,-3.2,)| Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.120	n/a	n/a	n/a	n/a	n/a	n/a
Phenex Pharmaceuticals AG Curated by ChEMBL					Assay Description Displacement of [125I]CCK-8s from human recombinant CCK1 receptor after 60 mins by scintillation counting analysis				Bioorg Med Chem Lett 28: 1446-1455 (2018) Article DOI: 10.1016/j.bmcl.2018.03.093 BindingDB Entry DOI: 10.7270/Q27W6FPC
					More data for this Ligand-Target Pair
Neuropeptide Y receptor type 1 (Homo sapiens (Human))	BDBM392076 (US10301272, Example 7/9) Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12 |r,wU:27.28,wD:29.33,(8.76,1.15,;7.67,.06,;6.19,.46,;7.28,1.55,;8.07,-1.42,;6.98,-2.51,;6.59,-4,;8.07,-3.6,;5.5,-2.11,;5.1,-.63,;3.61,-.23,;2.52,-1.32,;1.03,-.92,;.56,.55,;-.98,.55,;-1.46,-.92,;-.21,-1.82,;-.21,-3.36,;-1.55,-4.13,;-2.88,-3.36,;-4.21,-4.13,;-4.21,-5.67,;-2.88,-6.44,;-1.55,-5.67,;-2.07,1.64,;-1.67,3.12,;-3.56,1.24,;-4.65,2.33,;-6.19,2.33,;-6.19,3.87,;-4.65,3.87,;-7.28,4.96,;-6.88,6.44,;-8.76,4.56,;2.92,-2.8,;1.83,-3.89,;2.23,-5.38,;3.72,-5.78,;4.81,-4.69,;4.41,-3.2,)| Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.130	n/a	n/a	n/a	n/a	n/a	n/a
Phenex Pharmaceuticals AG Curated by ChEMBL					Assay Description Displacement of [125I]peptide YY from human Y1 receptor after 120 mins by scintillation counting analysis				Bioorg Med Chem Lett 28: 1446-1455 (2018) Article DOI: 10.1016/j.bmcl.2018.03.093 BindingDB Entry DOI: 10.7270/Q27W6FPC
					More data for this Ligand-Target Pair
Melatonin receptor type 1A (Homo sapiens (Human))	BDBM392076 (US10301272, Example 7/9) Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12 |r,wU:27.28,wD:29.33,(8.76,1.15,;7.67,.06,;6.19,.46,;7.28,1.55,;8.07,-1.42,;6.98,-2.51,;6.59,-4,;8.07,-3.6,;5.5,-2.11,;5.1,-.63,;3.61,-.23,;2.52,-1.32,;1.03,-.92,;.56,.55,;-.98,.55,;-1.46,-.92,;-.21,-1.82,;-.21,-3.36,;-1.55,-4.13,;-2.88,-3.36,;-4.21,-4.13,;-4.21,-5.67,;-2.88,-6.44,;-1.55,-5.67,;-2.07,1.64,;-1.67,3.12,;-3.56,1.24,;-4.65,2.33,;-6.19,2.33,;-6.19,3.87,;-4.65,3.87,;-7.28,4.96,;-6.88,6.44,;-8.76,4.56,;2.92,-2.8,;1.83,-3.89,;2.23,-5.38,;3.72,-5.78,;4.81,-4.69,;4.41,-3.2,)| Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.170	n/a	n/a	n/a	n/a	n/a	n/a
Phenex Pharmaceuticals AG Curated by ChEMBL					Assay Description Displacement of [125I]NDP-alpha -MSH from human recombinant MT1 receptor after 240 mins by scintillation counting analysis				Bioorg Med Chem Lett 28: 1446-1455 (2018) Article DOI: 10.1016/j.bmcl.2018.03.093 BindingDB Entry DOI: 10.7270/Q27W6FPC
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM392076 (US10301272, Example 7/9) Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12 |r,wU:27.28,wD:29.33,(8.76,1.15,;7.67,.06,;6.19,.46,;7.28,1.55,;8.07,-1.42,;6.98,-2.51,;6.59,-4,;8.07,-3.6,;5.5,-2.11,;5.1,-.63,;3.61,-.23,;2.52,-1.32,;1.03,-.92,;.56,.55,;-.98,.55,;-1.46,-.92,;-.21,-1.82,;-.21,-3.36,;-1.55,-4.13,;-2.88,-3.36,;-4.21,-4.13,;-4.21,-5.67,;-2.88,-6.44,;-1.55,-5.67,;-2.07,1.64,;-1.67,3.12,;-3.56,1.24,;-4.65,2.33,;-6.19,2.33,;-6.19,3.87,;-4.65,3.87,;-7.28,4.96,;-6.88,6.44,;-8.76,4.56,;2.92,-2.8,;1.83,-3.89,;2.23,-5.38,;3.72,-5.78,;4.81,-4.69,;4.41,-3.2,)| Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.170	n/a	n/a	n/a	n/a	n/a	n/a
Phenex Pharmaceuticals AG Curated by ChEMBL					Assay Description Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor after 120 mins by scintillation counting analysis				Bioorg Med Chem Lett 28: 1446-1455 (2018) Article DOI: 10.1016/j.bmcl.2018.03.093 BindingDB Entry DOI: 10.7270/Q27W6FPC
					More data for this Ligand-Target Pair
Galanin receptor type 2 (Homo sapiens (Human))	BDBM392076 (US10301272, Example 7/9) Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12 |r,wU:27.28,wD:29.33,(8.76,1.15,;7.67,.06,;6.19,.46,;7.28,1.55,;8.07,-1.42,;6.98,-2.51,;6.59,-4,;8.07,-3.6,;5.5,-2.11,;5.1,-.63,;3.61,-.23,;2.52,-1.32,;1.03,-.92,;.56,.55,;-.98,.55,;-1.46,-.92,;-.21,-1.82,;-.21,-3.36,;-1.55,-4.13,;-2.88,-3.36,;-4.21,-4.13,;-4.21,-5.67,;-2.88,-6.44,;-1.55,-5.67,;-2.07,1.64,;-1.67,3.12,;-3.56,1.24,;-4.65,2.33,;-6.19,2.33,;-6.19,3.87,;-4.65,3.87,;-7.28,4.96,;-6.88,6.44,;-8.76,4.56,;2.92,-2.8,;1.83,-3.89,;2.23,-5.38,;3.72,-5.78,;4.81,-4.69,;4.41,-3.2,)| Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.190	n/a	n/a	n/a	n/a	n/a	n/a
Phenex Pharmaceuticals AG Curated by ChEMBL					Assay Description Displacement of [125I]-endothelin-1 from human recombinant GAL2 receptor after 120 mins by scintillation counting analysis				Bioorg Med Chem Lett 28: 1446-1455 (2018) Article DOI: 10.1016/j.bmcl.2018.03.093 BindingDB Entry DOI: 10.7270/Q27W6FPC
					More data for this Ligand-Target Pair
D(1A) dopamine receptor (Homo sapiens (Human))	BDBM392076 (US10301272, Example 7/9) Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12 |r,wU:27.28,wD:29.33,(8.76,1.15,;7.67,.06,;6.19,.46,;7.28,1.55,;8.07,-1.42,;6.98,-2.51,;6.59,-4,;8.07,-3.6,;5.5,-2.11,;5.1,-.63,;3.61,-.23,;2.52,-1.32,;1.03,-.92,;.56,.55,;-.98,.55,;-1.46,-.92,;-.21,-1.82,;-.21,-3.36,;-1.55,-4.13,;-2.88,-3.36,;-4.21,-4.13,;-4.21,-5.67,;-2.88,-6.44,;-1.55,-5.67,;-2.07,1.64,;-1.67,3.12,;-3.56,1.24,;-4.65,2.33,;-6.19,2.33,;-6.19,3.87,;-4.65,3.87,;-7.28,4.96,;-6.88,6.44,;-8.76,4.56,;2.92,-2.8,;1.83,-3.89,;2.23,-5.38,;3.72,-5.78,;4.81,-4.69,;4.41,-3.2,)| Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.210	n/a	n/a	n/a	n/a	n/a	n/a
Phenex Pharmaceuticals AG Curated by ChEMBL					Assay Description Displacement of [3H]-SCH 23390 from human recombinant dopamine D1 receptor after 60 mins by scintillation counting analysis				Bioorg Med Chem Lett 28: 1446-1455 (2018) Article DOI: 10.1016/j.bmcl.2018.03.093 BindingDB Entry DOI: 10.7270/Q27W6FPC
					More data for this Ligand-Target Pair
Melanocortin receptor 4 (Homo sapiens (Human))	BDBM392076 (US10301272, Example 7/9) Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12 |r,wU:27.28,wD:29.33,(8.76,1.15,;7.67,.06,;6.19,.46,;7.28,1.55,;8.07,-1.42,;6.98,-2.51,;6.59,-4,;8.07,-3.6,;5.5,-2.11,;5.1,-.63,;3.61,-.23,;2.52,-1.32,;1.03,-.92,;.56,.55,;-.98,.55,;-1.46,-.92,;-.21,-1.82,;-.21,-3.36,;-1.55,-4.13,;-2.88,-3.36,;-4.21,-4.13,;-4.21,-5.67,;-2.88,-6.44,;-1.55,-5.67,;-2.07,1.64,;-1.67,3.12,;-3.56,1.24,;-4.65,2.33,;-6.19,2.33,;-6.19,3.87,;-4.65,3.87,;-7.28,4.96,;-6.88,6.44,;-8.76,4.56,;2.92,-2.8,;1.83,-3.89,;2.23,-5.38,;3.72,-5.78,;4.81,-4.69,;4.41,-3.2,)| Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.210	n/a	n/a	n/a	n/a	n/a	n/a
Phenex Pharmaceuticals AG Curated by ChEMBL					Assay Description Displacement of [125I]NDP-alpha -MSH from human recombinant MC4 receptor after 120 mins by scintillation counting analysis				Bioorg Med Chem Lett 28: 1446-1455 (2018) Article DOI: 10.1016/j.bmcl.2018.03.093 BindingDB Entry DOI: 10.7270/Q27W6FPC
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM392076 (US10301272, Example 7/9) Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12 |r,wU:27.28,wD:29.33,(8.76,1.15,;7.67,.06,;6.19,.46,;7.28,1.55,;8.07,-1.42,;6.98,-2.51,;6.59,-4,;8.07,-3.6,;5.5,-2.11,;5.1,-.63,;3.61,-.23,;2.52,-1.32,;1.03,-.92,;.56,.55,;-.98,.55,;-1.46,-.92,;-.21,-1.82,;-.21,-3.36,;-1.55,-4.13,;-2.88,-3.36,;-4.21,-4.13,;-4.21,-5.67,;-2.88,-6.44,;-1.55,-5.67,;-2.07,1.64,;-1.67,3.12,;-3.56,1.24,;-4.65,2.33,;-6.19,2.33,;-6.19,3.87,;-4.65,3.87,;-7.28,4.96,;-6.88,6.44,;-8.76,4.56,;2.92,-2.8,;1.83,-3.89,;2.23,-5.38,;3.72,-5.78,;4.81,-4.69,;4.41,-3.2,)| Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.240	n/a	n/a	n/a	n/a	n/a	n/a
Phenex Pharmaceuticals AG Curated by ChEMBL					Assay Description Displacement of [125I]IL-8 from human recombinant CXCR2 receptor after 60 mins by scintillation counting analysis				Bioorg Med Chem Lett 28: 1446-1455 (2018) Article DOI: 10.1016/j.bmcl.2018.03.093 BindingDB Entry DOI: 10.7270/Q27W6FPC
					More data for this Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor (Rattus norvegicus (rat)-Rattus norvegicus (Rat))	BDBM392076 (US10301272, Example 7/9) Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12 |r,wU:27.28,wD:29.33,(8.76,1.15,;7.67,.06,;6.19,.46,;7.28,1.55,;8.07,-1.42,;6.98,-2.51,;6.59,-4,;8.07,-3.6,;5.5,-2.11,;5.1,-.63,;3.61,-.23,;2.52,-1.32,;1.03,-.92,;.56,.55,;-.98,.55,;-1.46,-.92,;-.21,-1.82,;-.21,-3.36,;-1.55,-4.13,;-2.88,-3.36,;-4.21,-4.13,;-4.21,-5.67,;-2.88,-6.44,;-1.55,-5.67,;-2.07,1.64,;-1.67,3.12,;-3.56,1.24,;-4.65,2.33,;-6.19,2.33,;-6.19,3.87,;-4.65,3.87,;-7.28,4.96,;-6.88,6.44,;-8.76,4.56,;2.92,-2.8,;1.83,-3.89,;2.23,-5.38,;3.72,-5.78,;4.81,-4.69,;4.41,-3.2,)| Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.25	n/a	n/a	n/a	n/a	n/a	n/a
Phenex Pharmaceuticals AG Curated by ChEMBL					Assay Description Displacement of [3H]-prazosin from rat alpha1 adrenoceptor after 60 mins by scintillation counting analysis				Bioorg Med Chem Lett 28: 1446-1455 (2018) Article DOI: 10.1016/j.bmcl.2018.03.093 BindingDB Entry DOI: 10.7270/Q27W6FPC
					More data for this Ligand-Target Pair
Neurotensin receptor type 1 (Homo sapiens (Human))	BDBM392076 (US10301272, Example 7/9) Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12 |r,wU:27.28,wD:29.33,(8.76,1.15,;7.67,.06,;6.19,.46,;7.28,1.55,;8.07,-1.42,;6.98,-2.51,;6.59,-4,;8.07,-3.6,;5.5,-2.11,;5.1,-.63,;3.61,-.23,;2.52,-1.32,;1.03,-.92,;.56,.55,;-.98,.55,;-1.46,-.92,;-.21,-1.82,;-.21,-3.36,;-1.55,-4.13,;-2.88,-3.36,;-4.21,-4.13,;-4.21,-5.67,;-2.88,-6.44,;-1.55,-5.67,;-2.07,1.64,;-1.67,3.12,;-3.56,1.24,;-4.65,2.33,;-6.19,2.33,;-6.19,3.87,;-4.65,3.87,;-7.28,4.96,;-6.88,6.44,;-8.76,4.56,;2.92,-2.8,;1.83,-3.89,;2.23,-5.38,;3.72,-5.78,;4.81,-4.69,;4.41,-3.2,)| Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.25	n/a	n/a	n/a	n/a	n/a	n/a
Phenex Pharmaceuticals AG Curated by ChEMBL					Assay Description Displacement of [125I]Tyr3-neurotensin from human recombinant NTS1 receptor after 120 mins by scintillation counting analysis				Bioorg Med Chem Lett 28: 1446-1455 (2018) Article DOI: 10.1016/j.bmcl.2018.03.093 BindingDB Entry DOI: 10.7270/Q27W6FPC
					More data for this Ligand-Target Pair
Neuropeptide Y receptor type 2 (Homo sapiens (Human))	BDBM392076 (US10301272, Example 7/9) Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12 |r,wU:27.28,wD:29.33,(8.76,1.15,;7.67,.06,;6.19,.46,;7.28,1.55,;8.07,-1.42,;6.98,-2.51,;6.59,-4,;8.07,-3.6,;5.5,-2.11,;5.1,-.63,;3.61,-.23,;2.52,-1.32,;1.03,-.92,;.56,.55,;-.98,.55,;-1.46,-.92,;-.21,-1.82,;-.21,-3.36,;-1.55,-4.13,;-2.88,-3.36,;-4.21,-4.13,;-4.21,-5.67,;-2.88,-6.44,;-1.55,-5.67,;-2.07,1.64,;-1.67,3.12,;-3.56,1.24,;-4.65,2.33,;-6.19,2.33,;-6.19,3.87,;-4.65,3.87,;-7.28,4.96,;-6.88,6.44,;-8.76,4.56,;2.92,-2.8,;1.83,-3.89,;2.23,-5.38,;3.72,-5.78,;4.81,-4.69,;4.41,-3.2,)| Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.280	n/a	n/a	n/a	n/a	n/a	n/a
Phenex Pharmaceuticals AG Curated by ChEMBL					Assay Description Displacement of [125I]peptide YY from human Y2 receptor after 120 mins by scintillation counting analysis				Bioorg Med Chem Lett 28: 1446-1455 (2018) Article DOI: 10.1016/j.bmcl.2018.03.093 BindingDB Entry DOI: 10.7270/Q27W6FPC
					More data for this Ligand-Target Pair
Somatostatin receptor type 1/2/3/4/5 (Mus musculus-MOUSE)	BDBM392076 (US10301272, Example 7/9) Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12 |r,wU:27.28,wD:29.33,(8.76,1.15,;7.67,.06,;6.19,.46,;7.28,1.55,;8.07,-1.42,;6.98,-2.51,;6.59,-4,;8.07,-3.6,;5.5,-2.11,;5.1,-.63,;3.61,-.23,;2.52,-1.32,;1.03,-.92,;.56,.55,;-.98,.55,;-1.46,-.92,;-.21,-1.82,;-.21,-3.36,;-1.55,-4.13,;-2.88,-3.36,;-4.21,-4.13,;-4.21,-5.67,;-2.88,-6.44,;-1.55,-5.67,;-2.07,1.64,;-1.67,3.12,;-3.56,1.24,;-4.65,2.33,;-6.19,2.33,;-6.19,3.87,;-4.65,3.87,;-7.28,4.96,;-6.88,6.44,;-8.76,4.56,;2.92,-2.8,;1.83,-3.89,;2.23,-5.38,;3.72,-5.78,;4.81,-4.69,;4.41,-3.2,)| Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.310	n/a	n/a	n/a	n/a	n/a	n/a
Phenex Pharmaceuticals AG Curated by ChEMBL					Assay Description Displacement of [125I]Tyr11-somatostatin-14 from mouse SST receptor after 60 mins by scintillation counting analysis				Bioorg Med Chem Lett 28: 1446-1455 (2018) Article DOI: 10.1016/j.bmcl.2018.03.093 BindingDB Entry DOI: 10.7270/Q27W6FPC
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM392066 (US10301272, Example 6/64) Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)NCC(C)(C)C(N)=O)c2ccccc12 Show InChI InChI=1S/C30H40N4O4S2/c1-29(2,3)34-40(37,38)24-16-15-22(20-13-9-10-14-21(20)24)25-23(17-19-11-7-6-8-12-19)33-27(39-25)26(35)32-18-30(4,5)28(31)36/h9-10,13-16,19,34H,6-8,11-12,17-18H2,1-5H3,(H2,31,36)(H,32,35)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.370	n/a	n/a	n/a	n/a	n/a	n/a
Phenex Pharmaceuticals AG Curated by ChEMBL					Assay Description Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated...				Bioorg Med Chem Lett 28: 1446-1455 (2018) Article DOI: 10.1016/j.bmcl.2018.03.093 BindingDB Entry DOI: 10.7270/Q27W6FPC
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 7 (Homo sapiens (Human))	BDBM392076 (US10301272, Example 7/9) Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12 |r,wU:27.28,wD:29.33,(8.76,1.15,;7.67,.06,;6.19,.46,;7.28,1.55,;8.07,-1.42,;6.98,-2.51,;6.59,-4,;8.07,-3.6,;5.5,-2.11,;5.1,-.63,;3.61,-.23,;2.52,-1.32,;1.03,-.92,;.56,.55,;-.98,.55,;-1.46,-.92,;-.21,-1.82,;-.21,-3.36,;-1.55,-4.13,;-2.88,-3.36,;-4.21,-4.13,;-4.21,-5.67,;-2.88,-6.44,;-1.55,-5.67,;-2.07,1.64,;-1.67,3.12,;-3.56,1.24,;-4.65,2.33,;-6.19,2.33,;-6.19,3.87,;-4.65,3.87,;-7.28,4.96,;-6.88,6.44,;-8.76,4.56,;2.92,-2.8,;1.83,-3.89,;2.23,-5.38,;3.72,-5.78,;4.81,-4.69,;4.41,-3.2,)| Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.390	n/a	n/a	n/a	n/a	n/a	n/a
Phenex Pharmaceuticals AG Curated by ChEMBL					Assay Description Displacement of [3H]LSD from human recombinant 5-HT7 receptor after 120 mins by scintillation counting analysis				Bioorg Med Chem Lett 28: 1446-1455 (2018) Article DOI: 10.1016/j.bmcl.2018.03.093 BindingDB Entry DOI: 10.7270/Q27W6FPC
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM392076 (US10301272, Example 7/9) Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12 |r,wU:27.28,wD:29.33,(8.76,1.15,;7.67,.06,;6.19,.46,;7.28,1.55,;8.07,-1.42,;6.98,-2.51,;6.59,-4,;8.07,-3.6,;5.5,-2.11,;5.1,-.63,;3.61,-.23,;2.52,-1.32,;1.03,-.92,;.56,.55,;-.98,.55,;-1.46,-.92,;-.21,-1.82,;-.21,-3.36,;-1.55,-4.13,;-2.88,-3.36,;-4.21,-4.13,;-4.21,-5.67,;-2.88,-6.44,;-1.55,-5.67,;-2.07,1.64,;-1.67,3.12,;-3.56,1.24,;-4.65,2.33,;-6.19,2.33,;-6.19,3.87,;-4.65,3.87,;-7.28,4.96,;-6.88,6.44,;-8.76,4.56,;2.92,-2.8,;1.83,-3.89,;2.23,-5.38,;3.72,-5.78,;4.81,-4.69,;4.41,-3.2,)| Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.430	n/a	n/a	n/a	n/a	n/a	n/a
Phenex Pharmaceuticals AG Curated by ChEMBL					Assay Description Displacement of [3H]8-OH-DPAT from recombinant human 5-HT1A receptor after 60 mins by scintillation counting analysis				Bioorg Med Chem Lett 28: 1446-1455 (2018) Article DOI: 10.1016/j.bmcl.2018.03.093 BindingDB Entry DOI: 10.7270/Q27W6FPC
					More data for this Ligand-Target Pair
Vasoactive intestinal polypeptide receptor 1 (Homo sapiens (Human))	BDBM392076 (US10301272, Example 7/9) Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12 |r,wU:27.28,wD:29.33,(8.76,1.15,;7.67,.06,;6.19,.46,;7.28,1.55,;8.07,-1.42,;6.98,-2.51,;6.59,-4,;8.07,-3.6,;5.5,-2.11,;5.1,-.63,;3.61,-.23,;2.52,-1.32,;1.03,-.92,;.56,.55,;-.98,.55,;-1.46,-.92,;-.21,-1.82,;-.21,-3.36,;-1.55,-4.13,;-2.88,-3.36,;-4.21,-4.13,;-4.21,-5.67,;-2.88,-6.44,;-1.55,-5.67,;-2.07,1.64,;-1.67,3.12,;-3.56,1.24,;-4.65,2.33,;-6.19,2.33,;-6.19,3.87,;-4.65,3.87,;-7.28,4.96,;-6.88,6.44,;-8.76,4.56,;2.92,-2.8,;1.83,-3.89,;2.23,-5.38,;3.72,-5.78,;4.81,-4.69,;4.41,-3.2,)| Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.470	n/a	n/a	n/a	n/a	n/a	n/a
Phenex Pharmaceuticals AG Curated by ChEMBL					Assay Description Displacement of [125I]VIP from human recombinant VPAC1 receptor after 60 mins by scintillation counting analysis				Bioorg Med Chem Lett 28: 1446-1455 (2018) Article DOI: 10.1016/j.bmcl.2018.03.093 BindingDB Entry DOI: 10.7270/Q27W6FPC
					More data for this Ligand-Target Pair
Type-1 angiotensin II receptor (Homo sapiens (Human))	BDBM392076 (US10301272, Example 7/9) Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12 |r,wU:27.28,wD:29.33,(8.76,1.15,;7.67,.06,;6.19,.46,;7.28,1.55,;8.07,-1.42,;6.98,-2.51,;6.59,-4,;8.07,-3.6,;5.5,-2.11,;5.1,-.63,;3.61,-.23,;2.52,-1.32,;1.03,-.92,;.56,.55,;-.98,.55,;-1.46,-.92,;-.21,-1.82,;-.21,-3.36,;-1.55,-4.13,;-2.88,-3.36,;-4.21,-4.13,;-4.21,-5.67,;-2.88,-6.44,;-1.55,-5.67,;-2.07,1.64,;-1.67,3.12,;-3.56,1.24,;-4.65,2.33,;-6.19,2.33,;-6.19,3.87,;-4.65,3.87,;-7.28,4.96,;-6.88,6.44,;-8.76,4.56,;2.92,-2.8,;1.83,-3.89,;2.23,-5.38,;3.72,-5.78,;4.81,-4.69,;4.41,-3.2,)| Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.470	n/a	n/a	n/a	n/a	n/a	n/a
Phenex Pharmaceuticals AG Curated by ChEMBL					Assay Description Displacement of [125I][Sar1,Ile8]-AT-II from human recombinant AT1 receptor after 120 mins by scintillation counting analysis				Bioorg Med Chem Lett 28: 1446-1455 (2018) Article DOI: 10.1016/j.bmcl.2018.03.093 BindingDB Entry DOI: 10.7270/Q27W6FPC
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM392076 (US10301272, Example 7/9) Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12 |r,wU:27.28,wD:29.33,(8.76,1.15,;7.67,.06,;6.19,.46,;7.28,1.55,;8.07,-1.42,;6.98,-2.51,;6.59,-4,;8.07,-3.6,;5.5,-2.11,;5.1,-.63,;3.61,-.23,;2.52,-1.32,;1.03,-.92,;.56,.55,;-.98,.55,;-1.46,-.92,;-.21,-1.82,;-.21,-3.36,;-1.55,-4.13,;-2.88,-3.36,;-4.21,-4.13,;-4.21,-5.67,;-2.88,-6.44,;-1.55,-5.67,;-2.07,1.64,;-1.67,3.12,;-3.56,1.24,;-4.65,2.33,;-6.19,2.33,;-6.19,3.87,;-4.65,3.87,;-7.28,4.96,;-6.88,6.44,;-8.76,4.56,;2.92,-2.8,;1.83,-3.89,;2.23,-5.38,;3.72,-5.78,;4.81,-4.69,;4.41,-3.2,)| Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.610	n/a	n/a	n/a	n/a	n/a	n/a
Phenex Pharmaceuticals AG Curated by ChEMBL					Assay Description Displacement of [3H]-DPCPX from human recombinant adenosine A1 receptor after 60 mins by scintillation counting analysis				Bioorg Med Chem Lett 28: 1446-1455 (2018) Article DOI: 10.1016/j.bmcl.2018.03.093 BindingDB Entry DOI: 10.7270/Q27W6FPC
					More data for this Ligand-Target Pair
Isoform 2 of Nuclear receptor ROR-gamma (RORgT) (Homo sapiens (Human))	BDBM392065 (US10301272, Example 6/63) Show SMILES Cc1c(Cl)c(c(Cl)cc1-c1sc(nc1CC1CCCCC1)C(=O)NC1CCS(=O)(=O)CC1)S(=O)(=O)NC(C)(C)C Show InChI InChI=1S/C27H37Cl2N3O5S3/c1-16-19(15-20(28)24(22(16)29)40(36,37)32-27(2,3)4)23-21(14-17-8-6-5-7-9-17)31-26(38-23)25(33)30-18-10-12-39(34,35)13-11-18/h15,17-18,32H,5-14H2,1-4H3,(H,30,33)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.631	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Inc.					Assay Description Cells were incubated for additional 16 h before firefly (FF) luciferase activities were measured sequentially in the same cell extract using a Dual-L...				J Med Chem 52: 1814-27 (2009) BindingDB Entry DOI: 10.7270/Q2S184TJ
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM392076 (US10301272, Example 7/9) Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12 |r,wU:27.28,wD:29.33,(8.76,1.15,;7.67,.06,;6.19,.46,;7.28,1.55,;8.07,-1.42,;6.98,-2.51,;6.59,-4,;8.07,-3.6,;5.5,-2.11,;5.1,-.63,;3.61,-.23,;2.52,-1.32,;1.03,-.92,;.56,.55,;-.98,.55,;-1.46,-.92,;-.21,-1.82,;-.21,-3.36,;-1.55,-4.13,;-2.88,-3.36,;-4.21,-4.13,;-4.21,-5.67,;-2.88,-6.44,;-1.55,-5.67,;-2.07,1.64,;-1.67,3.12,;-3.56,1.24,;-4.65,2.33,;-6.19,2.33,;-6.19,3.87,;-4.65,3.87,;-7.28,4.96,;-6.88,6.44,;-8.76,4.56,;2.92,-2.8,;1.83,-3.89,;2.23,-5.38,;3.72,-5.78,;4.81,-4.69,;4.41,-3.2,)| Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.640	n/a	n/a	n/a	n/a	n/a	n/a
Phenex Pharmaceuticals AG Curated by ChEMBL					Assay Description Displacement of [3H]ketanserin human recombinant 5-HT2A receptor after 60 mins by scintillation counting analysis				Bioorg Med Chem Lett 28: 1446-1455 (2018) Article DOI: 10.1016/j.bmcl.2018.03.093 BindingDB Entry DOI: 10.7270/Q27W6FPC
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM392013 (US10301272, Example 6/11) Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)NC2CCOCC2)c2ccccc12 Show InChI InChI=1S/C30H39N3O4S2/c1-30(2,3)33-39(35,36)26-14-13-24(22-11-7-8-12-23(22)26)27-25(19-20-9-5-4-6-10-20)32-29(38-27)28(34)31-21-15-17-37-18-16-21/h7-8,11-14,20-21,33H,4-6,9-10,15-19H2,1-3H3,(H,31,34)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.690	n/a	n/a	n/a	n/a	n/a	n/a
Phenex Pharmaceuticals AG Curated by ChEMBL					Assay Description Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated...				Bioorg Med Chem Lett 28: 1446-1455 (2018) Article DOI: 10.1016/j.bmcl.2018.03.093 BindingDB Entry DOI: 10.7270/Q27W6FPC
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50309361 (2-(4-(5-((6,7-dichloro-1-oxo-1,2-dihydropyrrolo[1,...) Show SMILES Fc1ccc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)cc1C(=O)N1CCN(CC1)c1ncccc1C#N Show InChI InChI=1S/C25H19Cl2FN6O2/c26-19-12-21-24(35)31-14-17(34(21)22(19)27)10-15-3-4-20(28)18(11-15)25(36)33-8-6-32(7-9-33)23-16(13-29)2-1-5-30-23/h1-5,11-12,14H,6-10H2,(H,31,35)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of PARP1 by topcount microplate scintillation counter				Bioorg Med Chem Lett 20: 1094-9 (2010) Article DOI: 10.1016/j.bmcl.2009.12.026 BindingDB Entry DOI: 10.7270/Q2FB531P
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM392136 (US10301272, Example 14/6) Show SMILES CCC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12 |r,wU:28.29,wD:30.34,(9.88,-3.89,;9.88,-2.35,;8.54,-1.58,;8.54,-3.12,;9.88,-.81,;7.21,-.81,;7.21,.73,;8.75,.73,;7.21,2.27,;5.67,.73,;4.9,-.6,;3.36,-.6,;2.59,.73,;1.05,.73,;.14,1.98,;-1.32,1.5,;-1.32,-.04,;.14,-.52,;.54,-2,;-.55,-3.09,;-2.03,-2.69,;-3.12,-3.78,;-2.72,-5.27,;-1.24,-5.67,;-.15,-4.58,;-2.65,2.27,;-2.65,3.81,;-3.99,1.5,;-5.32,2.27,;-6.81,1.87,;-7.21,3.36,;-5.72,3.76,;-8.54,4.13,;-8.54,5.67,;-9.88,3.36,;3.36,2.06,;2.59,3.4,;3.36,4.73,;4.9,4.73,;5.67,3.4,;4.9,2.06,)| Show InChI InChI=1S/C31H39N3O5S2/c1-4-31(2,3)34-41(38,39)26-15-14-24(22-12-8-9-13-23(22)26)27-25(16-19-10-6-5-7-11-19)33-29(40-27)28(35)32-21-17-20(18-21)30(36)37/h8-9,12-15,19-21,34H,4-7,10-11,16-18H2,1-3H3,(H,32,35)(H,36,37)/t20-,21-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.710	n/a	n/a	n/a	n/a	n/a	n/a
Phenex Pharmaceuticals AG Curated by ChEMBL					Assay Description Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated...				Bioorg Med Chem Lett 28: 1446-1455 (2018) Article DOI: 10.1016/j.bmcl.2018.03.093 BindingDB Entry DOI: 10.7270/Q27W6FPC
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M3 (Homo sapiens (Human))	BDBM392076 (US10301272, Example 7/9) Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12 |r,wU:27.28,wD:29.33,(8.76,1.15,;7.67,.06,;6.19,.46,;7.28,1.55,;8.07,-1.42,;6.98,-2.51,;6.59,-4,;8.07,-3.6,;5.5,-2.11,;5.1,-.63,;3.61,-.23,;2.52,-1.32,;1.03,-.92,;.56,.55,;-.98,.55,;-1.46,-.92,;-.21,-1.82,;-.21,-3.36,;-1.55,-4.13,;-2.88,-3.36,;-4.21,-4.13,;-4.21,-5.67,;-2.88,-6.44,;-1.55,-5.67,;-2.07,1.64,;-1.67,3.12,;-3.56,1.24,;-4.65,2.33,;-6.19,2.33,;-6.19,3.87,;-4.65,3.87,;-7.28,4.96,;-6.88,6.44,;-8.76,4.56,;2.92,-2.8,;1.83,-3.89,;2.23,-5.38,;3.72,-5.78,;4.81,-4.69,;4.41,-3.2,)| Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.730	n/a	n/a	n/a	n/a	n/a	n/a
Phenex Pharmaceuticals AG Curated by ChEMBL					Assay Description Displacement of [3H]4-DAMP from human recombinant M3 receptor after 60 mins by scintillation counting analysis				Bioorg Med Chem Lett 28: 1446-1455 (2018) Article DOI: 10.1016/j.bmcl.2018.03.093 BindingDB Entry DOI: 10.7270/Q27W6FPC
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Homo sapiens (Human))	BDBM392076 (US10301272, Example 7/9) Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12 |r,wU:27.28,wD:29.33,(8.76,1.15,;7.67,.06,;6.19,.46,;7.28,1.55,;8.07,-1.42,;6.98,-2.51,;6.59,-4,;8.07,-3.6,;5.5,-2.11,;5.1,-.63,;3.61,-.23,;2.52,-1.32,;1.03,-.92,;.56,.55,;-.98,.55,;-1.46,-.92,;-.21,-1.82,;-.21,-3.36,;-1.55,-4.13,;-2.88,-3.36,;-4.21,-4.13,;-4.21,-5.67,;-2.88,-6.44,;-1.55,-5.67,;-2.07,1.64,;-1.67,3.12,;-3.56,1.24,;-4.65,2.33,;-6.19,2.33,;-6.19,3.87,;-4.65,3.87,;-7.28,4.96,;-6.88,6.44,;-8.76,4.56,;2.92,-2.8,;1.83,-3.89,;2.23,-5.38,;3.72,-5.78,;4.81,-4.69,;4.41,-3.2,)| Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.940	n/a	n/a	n/a	n/a	n/a	n/a
Phenex Pharmaceuticals AG Curated by ChEMBL					Assay Description Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated...				Bioorg Med Chem Lett 28: 1446-1455 (2018) Article DOI: 10.1016/j.bmcl.2018.03.093 BindingDB Entry DOI: 10.7270/Q27W6FPC
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM392076 (US10301272, Example 7/9) Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12 |r,wU:27.28,wD:29.33,(8.76,1.15,;7.67,.06,;6.19,.46,;7.28,1.55,;8.07,-1.42,;6.98,-2.51,;6.59,-4,;8.07,-3.6,;5.5,-2.11,;5.1,-.63,;3.61,-.23,;2.52,-1.32,;1.03,-.92,;.56,.55,;-.98,.55,;-1.46,-.92,;-.21,-1.82,;-.21,-3.36,;-1.55,-4.13,;-2.88,-3.36,;-4.21,-4.13,;-4.21,-5.67,;-2.88,-6.44,;-1.55,-5.67,;-2.07,1.64,;-1.67,3.12,;-3.56,1.24,;-4.65,2.33,;-6.19,2.33,;-6.19,3.87,;-4.65,3.87,;-7.28,4.96,;-6.88,6.44,;-8.76,4.56,;2.92,-2.8,;1.83,-3.89,;2.23,-5.38,;3.72,-5.78,;4.81,-4.69,;4.41,-3.2,)| Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.980	n/a	n/a	n/a	n/a	n/a	n/a
Phenex Pharmaceuticals AG Curated by ChEMBL					Assay Description Displacement of [3H]nociceptin from human recombinant NOP receptor after 60 mins by scintillation counting analysis				Bioorg Med Chem Lett 28: 1446-1455 (2018) Article DOI: 10.1016/j.bmcl.2018.03.093 BindingDB Entry DOI: 10.7270/Q27W6FPC
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50309350 (4-(3-(4-(azetidin-1-yl)piperidine-1-carbonyl)-4-fl...) Show SMILES Fc1ccc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)cc1C(=O)N1CCC(CC1)N1CCC1 Show InChI InChI=1S/C23H23Cl2FN4O2/c24-18-12-20-22(31)27-13-16(30(20)21(18)25)10-14-2-3-19(26)17(11-14)23(32)29-8-4-15(5-9-29)28-6-1-7-28/h2-3,11-13,15H,1,4-10H2,(H,27,31)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of PARP1 by topcount microplate scintillation counter				Bioorg Med Chem Lett 20: 1094-9 (2010) Article DOI: 10.1016/j.bmcl.2009.12.026 BindingDB Entry DOI: 10.7270/Q2FB531P
					More data for this Ligand-Target Pair
Histone deacetylase 4 (Homo sapiens (Human))	BDBM50258539 ((S)-1-methyl-N-(1-(5-(naphthalen-2-yl)-1H-imidazol...) Show SMILES CN1CCC(CC1)C(=O)N[C@@H](CCCCCC(C)=O)c1nc(c[nH]1)-c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C28H36N4O2/c1-20(33)8-4-3-5-11-25(31-28(34)22-14-16-32(2)17-15-22)27-29-19-26(30-27)24-13-12-21-9-6-7-10-23(21)18-24/h6-7,9-10,12-13,18-19,22,25H,3-5,8,11,14-17H2,1-2H3,(H,29,30)(H,31,34)/t25-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of HDAC4				Bioorg Med Chem Lett 18: 5528-32 (2008) Article DOI: 10.1016/j.bmcl.2008.09.003 BindingDB Entry DOI: 10.7270/Q24T6K81
					More data for this Ligand-Target Pair
Histone deacetylase 4 (Homo sapiens (Human))	BDBM25146 (2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo...) Show SMILES COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)c3nc(c[nH]3)-c3ccccc3)c2c1 |r| Show InChI InChI=1S/C29H34N4O3/c1-19(34)10-6-4-9-13-26(29-30-18-27(33-29)21-11-7-5-8-12-21)32-28(35)17-23-20(2)31-25-15-14-22(36-3)16-24(23)25/h5,7-8,11-12,14-16,18,26,31H,4,6,9-10,13,17H2,1-3H3,(H,30,33)(H,32,35)/t26-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of HDAC4				Bioorg Med Chem Lett 18: 5528-32 (2008) Article DOI: 10.1016/j.bmcl.2008.09.003 BindingDB Entry DOI: 10.7270/Q24T6K81
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50309393 (4-(3-(1,4-diazepane-1-carbonyl)-4-fluorobenzyl)-7-...) Show SMILES Fc1ccc(Cc2c[nH]c(=O)c3cc(Cl)cn23)cc1C(=O)N1CCCNCC1 Show InChI InChI=1S/C20H20ClFN4O2/c21-14-10-18-19(27)24-11-15(26(18)12-14)8-13-2-3-17(22)16(9-13)20(28)25-6-1-4-23-5-7-25/h2-3,9-12,23H,1,4-8H2,(H,24,27)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of PARP1 by topcount microplate scintillation counter				Bioorg Med Chem Lett 20: 1094-9 (2010) Article DOI: 10.1016/j.bmcl.2009.12.026 BindingDB Entry DOI: 10.7270/Q2FB531P
					More data for this Ligand-Target Pair
Histone deacetylase 8 (Homo sapiens (Human))	BDBM19149 (CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...) Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1 Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	>1	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of HDAC8				Bioorg Med Chem Lett 18: 5528-32 (2008) Article DOI: 10.1016/j.bmcl.2008.09.003 BindingDB Entry DOI: 10.7270/Q24T6K81
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone deacetylase 8 (Homo sapiens (Human))	BDBM50258539 ((S)-1-methyl-N-(1-(5-(naphthalen-2-yl)-1H-imidazol...) Show SMILES CN1CCC(CC1)C(=O)N[C@@H](CCCCCC(C)=O)c1nc(c[nH]1)-c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C28H36N4O2/c1-20(33)8-4-3-5-11-25(31-28(34)22-14-16-32(2)17-15-22)27-29-19-26(30-27)24-13-12-21-9-6-7-10-23(21)18-24/h6-7,9-10,12-13,18-19,22,25H,3-5,8,11,14-17H2,1-2H3,(H,29,30)(H,31,34)/t25-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of HDAC8				Bioorg Med Chem Lett 18: 5528-32 (2008) Article DOI: 10.1016/j.bmcl.2008.09.003 BindingDB Entry DOI: 10.7270/Q24T6K81
					More data for this Ligand-Target Pair
Histone deacetylase 8 (Homo sapiens (Human))	BDBM25146 (2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo...) Show SMILES COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)c3nc(c[nH]3)-c3ccccc3)c2c1 |r| Show InChI InChI=1S/C29H34N4O3/c1-19(34)10-6-4-9-13-26(29-30-18-27(33-29)21-11-7-5-8-12-21)32-28(35)17-23-20(2)31-25-15-14-22(36-3)16-24(23)25/h5,7-8,11-12,14-16,18,26,31H,4,6,9-10,13,17H2,1-3H3,(H,30,33)(H,32,35)/t26-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of HDAC8				Bioorg Med Chem Lett 18: 5528-32 (2008) Article DOI: 10.1016/j.bmcl.2008.09.003 BindingDB Entry DOI: 10.7270/Q24T6K81
					More data for this Ligand-Target Pair
Histone deacetylase 7 (Homo sapiens (Human))	BDBM19149 (CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...) Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1 Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	>1	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of HDAC7				Bioorg Med Chem Lett 18: 5528-32 (2008) Article DOI: 10.1016/j.bmcl.2008.09.003 BindingDB Entry DOI: 10.7270/Q24T6K81
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone deacetylase 7 (Homo sapiens (Human))	BDBM50258539 ((S)-1-methyl-N-(1-(5-(naphthalen-2-yl)-1H-imidazol...) Show SMILES CN1CCC(CC1)C(=O)N[C@@H](CCCCCC(C)=O)c1nc(c[nH]1)-c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C28H36N4O2/c1-20(33)8-4-3-5-11-25(31-28(34)22-14-16-32(2)17-15-22)27-29-19-26(30-27)24-13-12-21-9-6-7-10-23(21)18-24/h6-7,9-10,12-13,18-19,22,25H,3-5,8,11,14-17H2,1-2H3,(H,29,30)(H,31,34)/t25-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of HDAC7				Bioorg Med Chem Lett 18: 5528-32 (2008) Article DOI: 10.1016/j.bmcl.2008.09.003 BindingDB Entry DOI: 10.7270/Q24T6K81
					More data for this Ligand-Target Pair
Histone deacetylase 7 (Homo sapiens (Human))	BDBM25146 (2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo...) Show SMILES COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)c3nc(c[nH]3)-c3ccccc3)c2c1 |r| Show InChI InChI=1S/C29H34N4O3/c1-19(34)10-6-4-9-13-26(29-30-18-27(33-29)21-11-7-5-8-12-21)32-28(35)17-23-20(2)31-25-15-14-22(36-3)16-24(23)25/h5,7-8,11-12,14-16,18,26,31H,4,6,9-10,13,17H2,1-3H3,(H,30,33)(H,32,35)/t26-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of HDAC7				Bioorg Med Chem Lett 18: 5528-32 (2008) Article DOI: 10.1016/j.bmcl.2008.09.003 BindingDB Entry DOI: 10.7270/Q24T6K81
					More data for this Ligand-Target Pair
Histone deacetylase 5 (Homo sapiens (Human))	BDBM19149 (CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...) Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1 Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>1	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of HDAC5				Bioorg Med Chem Lett 18: 5528-32 (2008) Article DOI: 10.1016/j.bmcl.2008.09.003 BindingDB Entry DOI: 10.7270/Q24T6K81
					More data for this Ligand-Target Pair
Histone deacetylase 5 (Homo sapiens (Human))	BDBM50258539 ((S)-1-methyl-N-(1-(5-(naphthalen-2-yl)-1H-imidazol...) Show SMILES CN1CCC(CC1)C(=O)N[C@@H](CCCCCC(C)=O)c1nc(c[nH]1)-c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C28H36N4O2/c1-20(33)8-4-3-5-11-25(31-28(34)22-14-16-32(2)17-15-22)27-29-19-26(30-27)24-13-12-21-9-6-7-10-23(21)18-24/h6-7,9-10,12-13,18-19,22,25H,3-5,8,11,14-17H2,1-2H3,(H,29,30)(H,31,34)/t25-/m0/s1	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of HDAC5				Bioorg Med Chem Lett 18: 5528-32 (2008) Article DOI: 10.1016/j.bmcl.2008.09.003 BindingDB Entry DOI: 10.7270/Q24T6K81
					More data for this Ligand-Target Pair
Histone deacetylase 5 (Homo sapiens (Human))	BDBM25146 (2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-[(1S)-7-oxo...) Show SMILES COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)c3nc(c[nH]3)-c3ccccc3)c2c1 |r| Show InChI InChI=1S/C29H34N4O3/c1-19(34)10-6-4-9-13-26(29-30-18-27(33-29)21-11-7-5-8-12-21)32-28(35)17-23-20(2)31-25-15-14-22(36-3)16-24(23)25/h5,7-8,11-12,14-16,18,26,31H,4,6,9-10,13,17H2,1-3H3,(H,30,33)(H,32,35)/t26-/m0/s1	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of HDAC5				Bioorg Med Chem Lett 18: 5528-32 (2008) Article DOI: 10.1016/j.bmcl.2008.09.003 BindingDB Entry DOI: 10.7270/Q24T6K81
					More data for this Ligand-Target Pair
Isoform 2 of Nuclear receptor ROR-gamma (RORgT) (Homo sapiens (Human))	BDBM392076 (US10301272, Example 7/9) Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2ccccc12 |r,wU:27.28,wD:29.33,(8.76,1.15,;7.67,.06,;6.19,.46,;7.28,1.55,;8.07,-1.42,;6.98,-2.51,;6.59,-4,;8.07,-3.6,;5.5,-2.11,;5.1,-.63,;3.61,-.23,;2.52,-1.32,;1.03,-.92,;.56,.55,;-.98,.55,;-1.46,-.92,;-.21,-1.82,;-.21,-3.36,;-1.55,-4.13,;-2.88,-3.36,;-4.21,-4.13,;-4.21,-5.67,;-2.88,-6.44,;-1.55,-5.67,;-2.07,1.64,;-1.67,3.12,;-3.56,1.24,;-4.65,2.33,;-6.19,2.33,;-6.19,3.87,;-4.65,3.87,;-7.28,4.96,;-6.88,6.44,;-8.76,4.56,;2.92,-2.8,;1.83,-3.89,;2.23,-5.38,;3.72,-5.78,;4.81,-4.69,;4.41,-3.2,)| Show InChI InChI=1S/C30H37N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h7-8,11-14,18-20,33H,4-6,9-10,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Inc.					Assay Description Cells were incubated for additional 16 h before renilla (REN) luciferase activities were measured sequentially in the same cell extract using a Dual-...				J Med Chem 52: 1814-27 (2009) BindingDB Entry DOI: 10.7270/Q2S184TJ
					More data for this Ligand-Target Pair
Isoform 2 of Nuclear receptor ROR-gamma (RORgT) (Homo sapiens (Human))	BDBM392075 (US10301272, Example 7/8) Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2CCCCc12 |r,wU:27.28,wD:29.33,(8.76,1.15,;7.67,.06,;6.19,.46,;7.28,1.55,;8.07,-1.42,;6.98,-2.51,;6.59,-4,;8.07,-3.6,;5.5,-2.11,;5.1,-.63,;3.61,-.23,;2.52,-1.32,;1.03,-.92,;.56,.55,;-.98,.55,;-1.46,-.92,;-.21,-1.82,;-.21,-3.36,;-1.55,-4.13,;-2.88,-3.36,;-4.21,-4.13,;-4.21,-5.67,;-2.88,-6.44,;-1.55,-5.67,;-2.07,1.64,;-1.67,3.12,;-3.56,1.24,;-4.65,2.33,;-6.19,2.33,;-6.19,3.87,;-4.65,3.87,;-7.28,4.96,;-6.88,6.44,;-8.76,4.56,;2.92,-2.8,;1.83,-3.89,;2.23,-5.38,;3.72,-5.78,;4.81,-4.69,;4.41,-3.2,)| Show InChI InChI=1S/C30H41N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h13-14,18-20,33H,4-12,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Inc.					Assay Description Cells were incubated for additional 16 h before renilla (REN) luciferase activities were measured sequentially in the same cell extract using a Dual-...				J Med Chem 52: 1814-27 (2009) BindingDB Entry DOI: 10.7270/Q2S184TJ
					More data for this Ligand-Target Pair
Isoform 2 of Nuclear receptor ROR-gamma (RORgT) (Homo sapiens (Human))	BDBM392075 (US10301272, Example 7/8) Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c2CCCCc12 |r,wU:27.28,wD:29.33,(8.76,1.15,;7.67,.06,;6.19,.46,;7.28,1.55,;8.07,-1.42,;6.98,-2.51,;6.59,-4,;8.07,-3.6,;5.5,-2.11,;5.1,-.63,;3.61,-.23,;2.52,-1.32,;1.03,-.92,;.56,.55,;-.98,.55,;-1.46,-.92,;-.21,-1.82,;-.21,-3.36,;-1.55,-4.13,;-2.88,-3.36,;-4.21,-4.13,;-4.21,-5.67,;-2.88,-6.44,;-1.55,-5.67,;-2.07,1.64,;-1.67,3.12,;-3.56,1.24,;-4.65,2.33,;-6.19,2.33,;-6.19,3.87,;-4.65,3.87,;-7.28,4.96,;-6.88,6.44,;-8.76,4.56,;2.92,-2.8,;1.83,-3.89,;2.23,-5.38,;3.72,-5.78,;4.81,-4.69,;4.41,-3.2,)| Show InChI InChI=1S/C30H41N3O5S2/c1-30(2,3)33-40(37,38)25-14-13-23(21-11-7-8-12-22(21)25)26-24(15-18-9-5-4-6-10-18)32-28(39-26)27(34)31-20-16-19(17-20)29(35)36/h13-14,18-20,33H,4-12,15-17H2,1-3H3,(H,31,34)(H,35,36)/t19-,20-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Inc.					Assay Description Cells were incubated for additional 16 h before firefly (FF) luciferase activities were measured sequentially in the same cell extract using a Dual-L...				J Med Chem 52: 1814-27 (2009) BindingDB Entry DOI: 10.7270/Q2S184TJ
					More data for this Ligand-Target Pair
Isoform 2 of Nuclear receptor ROR-gamma (RORgT) (Homo sapiens (Human))	BDBM50044179 (CHEMBL3314002 | US10301272, Example 7/4) Show SMILES CCC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c(Cl)c1C |r,wU:30.34,wD:28.29,(19.83,-3.9,;18.5,-4.68,;18.5,-6.22,;19.84,-6.98,;19.83,-5.44,;17.17,-6.99,;15.83,-6.22,;15.06,-4.88,;16.6,-4.88,;14.51,-7,;14.51,-8.55,;13.17,-9.32,;11.84,-8.55,;10.51,-9.32,;10.34,-10.85,;8.84,-11.17,;8.07,-9.83,;9.1,-8.69,;8.78,-7.18,;7.32,-6.7,;7,-5.19,;5.54,-4.71,;4.39,-5.73,;4.71,-7.24,;6.17,-7.73,;8.21,-12.57,;9.11,-13.82,;6.68,-12.73,;6.05,-14.14,;4.62,-14.69,;5.17,-16.13,;6.61,-15.58,;4.54,-17.54,;3.01,-17.7,;5.45,-18.79,;11.84,-7.01,;10.51,-6.24,;13.17,-6.24,;13.17,-4.7,)| Show InChI InChI=1S/C28H38ClN3O5S2/c1-5-28(3,4)32-39(36,37)22-12-11-20(23(29)16(22)2)24-21(13-17-9-7-6-8-10-17)31-26(38-24)25(33)30-19-14-18(15-19)27(34)35/h11-12,17-19,32H,5-10,13-15H2,1-4H3,(H,30,33)(H,34,35)/t18-,19-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Inc.					Assay Description Cells were incubated for additional 16 h before renilla (REN) luciferase activities were measured sequentially in the same cell extract using a Dual-...				J Med Chem 52: 1814-27 (2009) BindingDB Entry DOI: 10.7270/Q2S184TJ
					More data for this Ligand-Target Pair
Isoform 2 of Nuclear receptor ROR-gamma (RORgT) (Homo sapiens (Human))	BDBM50044179 (CHEMBL3314002 | US10301272, Example 7/4) Show SMILES CCC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)N[C@H]2C[C@@H](C2)C(O)=O)c(Cl)c1C |r,wU:30.34,wD:28.29,(19.83,-3.9,;18.5,-4.68,;18.5,-6.22,;19.84,-6.98,;19.83,-5.44,;17.17,-6.99,;15.83,-6.22,;15.06,-4.88,;16.6,-4.88,;14.51,-7,;14.51,-8.55,;13.17,-9.32,;11.84,-8.55,;10.51,-9.32,;10.34,-10.85,;8.84,-11.17,;8.07,-9.83,;9.1,-8.69,;8.78,-7.18,;7.32,-6.7,;7,-5.19,;5.54,-4.71,;4.39,-5.73,;4.71,-7.24,;6.17,-7.73,;8.21,-12.57,;9.11,-13.82,;6.68,-12.73,;6.05,-14.14,;4.62,-14.69,;5.17,-16.13,;6.61,-15.58,;4.54,-17.54,;3.01,-17.7,;5.45,-18.79,;11.84,-7.01,;10.51,-6.24,;13.17,-6.24,;13.17,-4.7,)| Show InChI InChI=1S/C28H38ClN3O5S2/c1-5-28(3,4)32-39(36,37)22-12-11-20(23(29)16(22)2)24-21(13-17-9-7-6-8-10-17)31-26(38-24)25(33)30-19-14-18(15-19)27(34)35/h11-12,17-19,32H,5-10,13-15H2,1-4H3,(H,30,33)(H,34,35)/t18-,19-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Inc.					Assay Description Cells were incubated for additional 16 h before firefly (FF) luciferase activities were measured sequentially in the same cell extract using a Dual-L...				J Med Chem 52: 1814-27 (2009) BindingDB Entry DOI: 10.7270/Q2S184TJ
					More data for this Ligand-Target Pair
Isoform 2 of Nuclear receptor ROR-gamma (RORgT) (Homo sapiens (Human))	BDBM392066 (US10301272, Example 6/64) Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(nc2CC2CCCCC2)C(=O)NCC(C)(C)C(N)=O)c2ccccc12 Show InChI InChI=1S/C30H40N4O4S2/c1-29(2,3)34-40(37,38)24-16-15-22(20-13-9-10-14-21(20)24)25-23(17-19-11-7-6-8-12-19)33-27(39-25)26(35)32-18-30(4,5)28(31)36/h9-10,13-16,19,34H,6-8,11-12,17-18H2,1-5H3,(H2,31,36)(H,32,35)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Inc.					Assay Description Cells were incubated for additional 16 h before renilla (REN) luciferase activities were measured sequentially in the same cell extract using a Dual-...				J Med Chem 52: 1814-27 (2009) BindingDB Entry DOI: 10.7270/Q2S184TJ
					More data for this Ligand-Target Pair
Histone deacetylase 4 (Homo sapiens (Human))	BDBM19149 (CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...) Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1 Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>1	n/a	n/a	n/a	n/a	n/a	n/a
IRBM/Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of HDAC4				Bioorg Med Chem Lett 18: 5528-32 (2008) Article DOI: 10.1016/j.bmcl.2008.09.003 BindingDB Entry DOI: 10.7270/Q24T6K81
					More data for this Ligand-Target Pair

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