Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Delta-type opioid receptor' and Ligand = 'BDBM50321606'   

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
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50321606 ((3S,6S,9S,12S,15R,18S,21S,27R,30S)-18-((1H-imidazo...) Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,wU:8.20,58.71,93.99,78.84,wD:73.79,48.59,22.31,33.48,4.4,101.107,(24.59,-5.48,;25.93,-4.72,;25.93,-3.18,;24.59,-2.4,;24.59,-.86,;23.26,-.1,;21.93,-.87,;21.93,-2.41,;20.59,-.11,;20.59,1.44,;22,2.07,;23.25,1.19,;24.48,2.12,;23.98,3.58,;24.73,4.92,;23.94,6.24,;22.4,6.22,;21.65,4.87,;22.44,3.55,;19.25,-.87,;17.91,-.12,;17.91,1.43,;16.57,-.89,;16.57,-2.43,;17.91,-3.2,;17.91,-4.73,;19.24,-5.51,;19.24,-7.05,;17.93,-7.8,;20.61,-7.81,;15.25,-.1,;13.92,-.87,;13.92,-2.41,;12.59,-.1,;12.6,1.44,;13.92,2.21,;15.26,1.44,;16.59,2.21,;16.6,3.75,;17.93,4.53,;17.92,6.07,;16.58,6.84,;15.25,6.06,;15.26,4.52,;13.92,3.75,;11.26,-.86,;9.92,-.1,;9.92,1.45,;8.58,-.87,;8.58,-2.41,;9.92,-3.18,;11.32,-2.55,;12.36,-3.69,;11.59,-5.03,;10.08,-4.71,;7.25,-.09,;5.91,-.85,;5.91,-2.39,;4.58,-.08,;4.58,1.46,;5.91,2.23,;7.25,1.47,;8.58,2.24,;8.58,3.78,;7.24,4.55,;5.91,3.78,;3.25,-.85,;1.92,-.07,;1.92,1.47,;.58,-.85,;-.75,-.07,;-2.08,-.85,;-2.08,-2.38,;-3.41,-.07,;-3.41,1.47,;-4.75,-.84,;-6.09,-.08,;-6.09,1.47,;-7.42,-.86,;-7.4,-2.4,;-8.75,-.1,;-10.08,-.88,;-10.06,-2.42,;-8.72,-3.17,;-11.4,-3.2,;-12.73,-2.44,;-14.07,-3.22,;-12.76,-.9,;-11.41,-.13,;-11.43,1.41,;25.93,-.09,;25.93,1.45,;27.26,-.87,;28.59,-.09,;28.59,1.45,;29.93,2.21,;31.25,1.45,;29.93,3.76,;29.93,-.87,;29.93,-2.4,;31.26,-.1,;32.6,-.87,;32.6,-2.4,;33.93,-3.17,;35.28,-2.4,;36.61,-3.17,;36.61,-4.71,;35.27,-5.48,;33.94,-4.71,;33.93,-.1,;35.27,-.86,;33.93,1.45,)| Show InChI InChI=1S/C80H98N18O14/c1-5-6-25-60(73(106)98-67(40-69(101)102)79(112)94-62(70(82)103)34-48-18-9-7-10-19-48)92-77(110)65(37-53-41-87-59-26-16-15-24-56(53)59)96-74(107)61(27-17-30-86-80(83)84)93-76(109)64(36-50-28-29-51-22-13-14-23-52(51)33-50)95-78(111)66(38-54-42-85-44-89-54)97-75(108)63(35-49-20-11-8-12-21-49)91-68(100)43-88-71(104)47(4)90-72(105)58(81)39-57-45(2)31-55(99)32-46(57)3/h7-16,18-24,26,28-29,31-33,41-42,44,47,58,60-67,87,99H,5-6,17,25,27,30,34-40,43,81H2,1-4H3,(H2,82,103)(H,85,89)(H,88,104)(H,90,105)(H,91,100)(H,92,110)(H,93,109)(H,94,112)(H,95,111)(H,96,107)(H,97,108)(H,98,106)(H,101,102)(H4,83,84,86)/t47-,58+,60+,61+,62+,63+,64-,65+,66+,67+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.398	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells				Bioorg Med Chem Lett 20: 4080-4 (2010) Article DOI: 10.1016/j.bmcl.2010.05.078 BindingDB Entry DOI: 10.7270/Q2D79CCN
					More data for this Ligand-Target Pair
Delta-type opioid receptor (MOUSE)	BDBM50321606 ((3S,6S,9S,12S,15R,18S,21S,27R,30S)-18-((1H-imidazo...) Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,wU:8.20,58.71,93.99,78.84,wD:73.79,48.59,22.31,33.48,4.4,101.107,(24.59,-5.48,;25.93,-4.72,;25.93,-3.18,;24.59,-2.4,;24.59,-.86,;23.26,-.1,;21.93,-.87,;21.93,-2.41,;20.59,-.11,;20.59,1.44,;22,2.07,;23.25,1.19,;24.48,2.12,;23.98,3.58,;24.73,4.92,;23.94,6.24,;22.4,6.22,;21.65,4.87,;22.44,3.55,;19.25,-.87,;17.91,-.12,;17.91,1.43,;16.57,-.89,;16.57,-2.43,;17.91,-3.2,;17.91,-4.73,;19.24,-5.51,;19.24,-7.05,;17.93,-7.8,;20.61,-7.81,;15.25,-.1,;13.92,-.87,;13.92,-2.41,;12.59,-.1,;12.6,1.44,;13.92,2.21,;15.26,1.44,;16.59,2.21,;16.6,3.75,;17.93,4.53,;17.92,6.07,;16.58,6.84,;15.25,6.06,;15.26,4.52,;13.92,3.75,;11.26,-.86,;9.92,-.1,;9.92,1.45,;8.58,-.87,;8.58,-2.41,;9.92,-3.18,;11.32,-2.55,;12.36,-3.69,;11.59,-5.03,;10.08,-4.71,;7.25,-.09,;5.91,-.85,;5.91,-2.39,;4.58,-.08,;4.58,1.46,;5.91,2.23,;7.25,1.47,;8.58,2.24,;8.58,3.78,;7.24,4.55,;5.91,3.78,;3.25,-.85,;1.92,-.07,;1.92,1.47,;.58,-.85,;-.75,-.07,;-2.08,-.85,;-2.08,-2.38,;-3.41,-.07,;-3.41,1.47,;-4.75,-.84,;-6.09,-.08,;-6.09,1.47,;-7.42,-.86,;-7.4,-2.4,;-8.75,-.1,;-10.08,-.88,;-10.06,-2.42,;-8.72,-3.17,;-11.4,-3.2,;-12.73,-2.44,;-14.07,-3.22,;-12.76,-.9,;-11.41,-.13,;-11.43,1.41,;25.93,-.09,;25.93,1.45,;27.26,-.87,;28.59,-.09,;28.59,1.45,;29.93,2.21,;31.25,1.45,;29.93,3.76,;29.93,-.87,;29.93,-2.4,;31.26,-.1,;32.6,-.87,;32.6,-2.4,;33.93,-3.17,;35.28,-2.4,;36.61,-3.17,;36.61,-4.71,;35.27,-5.48,;33.94,-4.71,;33.93,-.1,;35.27,-.86,;33.93,1.45,)| Show InChI InChI=1S/C80H98N18O14/c1-5-6-25-60(73(106)98-67(40-69(101)102)79(112)94-62(70(82)103)34-48-18-9-7-10-19-48)92-77(110)65(37-53-41-87-59-26-16-15-24-56(53)59)96-74(107)61(27-17-30-86-80(83)84)93-76(109)64(36-50-28-29-51-22-13-14-23-52(51)33-50)95-78(111)66(38-54-42-85-44-89-54)97-75(108)63(35-49-20-11-8-12-21-49)91-68(100)43-88-71(104)47(4)90-72(105)58(81)39-57-45(2)31-55(99)32-46(57)3/h7-16,18-24,26,28-29,31-33,41-42,44,47,58,60-67,87,99H,5-6,17,25,27,30,34-40,43,81H2,1-4H3,(H2,82,103)(H,85,89)(H,88,104)(H,90,105)(H,91,100)(H,92,110)(H,93,109)(H,94,112)(H,95,111)(H,96,107)(H,97,108)(H,98,106)(H,101,102)(H4,83,84,86)/t47-,58+,60+,61+,62+,63+,64-,65+,66+,67+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction				Bioorg Med Chem Lett 20: 4080-4 (2010) Article DOI: 10.1016/j.bmcl.2010.05.078 BindingDB Entry DOI: 10.7270/Q2D79CCN
					More data for this Ligand-Target Pair