Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with all data for assayid = 3 entry = 50031414   

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 (MOUSE)	BDBM50312854 ((S,3S,3'S)-N,N'-(ethane-1,2-diyl)bis(2-((S)-2-amin...) Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C |r| Show InChI InChI=1S/C44H52N6O6/c1-25-15-33(51)16-26(2)35(25)21-37(45)43(55)49-23-31-11-7-5-9-29(31)19-39(49)41(53)47-13-14-48-42(54)40-20-30-10-6-8-12-32(30)24-50(40)44(56)38(46)22-36-27(3)17-34(52)18-28(36)4/h5-12,15-18,37-40,51-52H,13-14,19-24,45-46H2,1-4H3,(H,47,53)(H,48,54)/t37-,38-,39-,40-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Brussel Curated by ChEMBL					Assay Description Antagonist activity at delta opioid receptor in mouse vas deferens				Bioorg Med Chem Lett 20: 1610-3 (2010) Article DOI: 10.1016/j.bmcl.2010.01.055 BindingDB Entry DOI: 10.7270/Q2H995BB
					More data for this Ligand-Target Pair
Delta-type opioid receptor (MOUSE)	BDBM50312855 ((2S,2'S)-N,N'-((4S,4'S)-2,2'-(2,2'-(ethane-1,2-diy...) Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)NCCNC(=O)CN2Cc3ccccc3C[C@H](NC(=O)[C@@H](N)Cc3c(C)cc(O)cc3C)C2=O)C1=O |r| Show InChI InChI=1S/C48H58N8O8/c1-27-15-35(57)16-28(2)37(27)21-39(49)45(61)53-41-19-31-9-5-7-11-33(31)23-55(47(41)63)25-43(59)51-13-14-52-44(60)26-56-24-34-12-8-6-10-32(34)20-42(48(56)64)54-46(62)40(50)22-38-29(3)17-36(58)18-30(38)4/h5-12,15-18,39-42,57-58H,13-14,19-26,49-50H2,1-4H3,(H,51,59)(H,52,60)(H,53,61)(H,54,62)/t39-,40-,41-,42-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Brussel Curated by ChEMBL					Assay Description Antagonist activity at delta opioid receptor in mouse vas deferens				Bioorg Med Chem Lett 20: 1610-3 (2010) Article DOI: 10.1016/j.bmcl.2010.01.055 BindingDB Entry DOI: 10.7270/Q2H995BB
					More data for this Ligand-Target Pair
Delta-type opioid receptor (MOUSE)	BDBM50312861 ((2S,2'S,2''S)-N,N',N''-((4S,4'S,4''S)-2,2',2''-(2,...) Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)NCCN(CCNC(=O)CN2Cc3ccccc3C[C@H](NC(=O)[C@@H](N)Cc3c(C)cc(O)cc3C)C2=O)CCNC(=O)CN2Cc3ccccc3C[C@H](NC(=O)[C@@H](N)Cc3c(C)cc(O)cc3C)C2=O)C1=O |r| Show InChI InChI=1S/C75H93N13O12/c1-43-25-55(89)26-44(2)58(43)34-61(76)70(95)82-64-31-49-13-7-10-16-52(49)37-86(73(64)98)40-67(92)79-19-22-85(23-20-80-68(93)41-87-38-53-17-11-8-14-50(53)32-65(74(87)99)83-71(96)62(77)35-59-45(3)27-56(90)28-46(59)4)24-21-81-69(94)42-88-39-54-18-12-9-15-51(54)33-66(75(88)100)84-72(97)63(78)36-60-47(5)29-57(91)30-48(60)6/h7-18,25-30,61-66,89-91H,19-24,31-42,76-78H2,1-6H3,(H,79,92)(H,80,93)(H,81,94)(H,82,95)(H,83,96)(H,84,97)/t61-,62-,63-,64-,65-,66-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Brussel Curated by ChEMBL					Assay Description Antagonist activity at delta opioid receptor in mouse vas deferens				Bioorg Med Chem Lett 20: 1610-3 (2010) Article DOI: 10.1016/j.bmcl.2010.01.055 BindingDB Entry DOI: 10.7270/Q2H995BB
					More data for this Ligand-Target Pair
Delta-type opioid receptor (MOUSE)	BDBM50312860 ((S,S,3S,3'S,3''S)-N,N',N''-(2,2',2''-nitrilotris(e...) Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCN(CCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)CCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C |r| Show InChI InChI=1S/C69H84N10O9/c1-40-25-52(80)26-41(2)55(40)34-58(70)67(86)77-37-49-16-10-7-13-46(49)31-61(77)64(83)73-19-22-76(23-20-74-65(84)62-32-47-14-8-11-17-50(47)38-78(62)68(87)59(71)35-56-42(3)27-53(81)28-43(56)4)24-21-75-66(85)63-33-48-15-9-12-18-51(48)39-79(63)69(88)60(72)36-57-44(5)29-54(82)30-45(57)6/h7-18,25-30,58-63,80-82H,19-24,31-39,70-72H2,1-6H3,(H,73,83)(H,74,84)(H,75,85)/t58-,59-,60-,61-,62-,63-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Brussel Curated by ChEMBL					Assay Description Antagonist activity at delta opioid receptor in mouse vas deferens				Bioorg Med Chem Lett 20: 1610-3 (2010) Article DOI: 10.1016/j.bmcl.2010.01.055 BindingDB Entry DOI: 10.7270/Q2H995BB
					More data for this Ligand-Target Pair
Delta-type opioid receptor (MOUSE)	BDBM50312859 ((S,3S,3'S)-N,N'-(hex-3-ene-1,6-diyl)bis(2-((S)-2-a...) Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC\C=C\CCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C |r| Show InChI InChI=1S/C48H58N6O6/c1-29-19-37(55)20-30(2)39(29)25-41(49)47(59)53-27-35-15-9-7-13-33(35)23-43(53)45(57)51-17-11-5-6-12-18-52-46(58)44-24-34-14-8-10-16-36(34)28-54(44)48(60)42(50)26-40-31(3)21-38(56)22-32(40)4/h5-10,13-16,19-22,41-44,55-56H,11-12,17-18,23-28,49-50H2,1-4H3,(H,51,57)(H,52,58)/b6-5+/t41-,42-,43-,44-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vrije Universiteit Brussel Curated by ChEMBL					Assay Description Antagonist activity at delta opioid receptor in mouse vas deferens				Bioorg Med Chem Lett 20: 1610-3 (2010) Article DOI: 10.1016/j.bmcl.2010.01.055 BindingDB Entry DOI: 10.7270/Q2H995BB
					More data for this Ligand-Target Pair