Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Delta-type opioid receptor' and Ligand = 'BDBM21012'   

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))	BDBM21012 ((2S)-2-{[(2S)-1-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3...) Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C54H61F6N9O8/c1-30(2)20-42(50(75)67-43(25-35-28-62-41-13-8-7-12-39(35)41)49(74)63-27-34-21-36(53(55,56)57)26-37(22-34)54(58,59)60)68-51(76)45-14-9-19-69(45)52(77)44(24-32-10-5-4-6-11-32)66-46(71)29-64-47(72)31(3)65-48(73)40(61)23-33-15-17-38(70)18-16-33/h4-8,10-13,15-18,21-22,26,28,30-31,40,42-45,62,70H,9,14,19-20,23-25,27,29,61H2,1-3H3,(H,63,74)(H,64,72)(H,65,73)(H,66,71)(H,67,75)(H,68,76)/t31-,40+,42+,43+,44+,45+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	72	-40.8	n/a	n/a	80	n/a	n/a	7.4	25
University of Arizona at Tucson					Assay Description Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...				J Med Chem 51: 1369-76 (2008) Article DOI: 10.1021/jm070332f BindingDB Entry DOI: 10.7270/Q2X63K7C
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Homo sapiens (Human))	BDBM21012 ((2S)-2-{[(2S)-1-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3...) Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C54H61F6N9O8/c1-30(2)20-42(50(75)67-43(25-35-28-62-41-13-8-7-12-39(35)41)49(74)63-27-34-21-36(53(55,56)57)26-37(22-34)54(58,59)60)68-51(76)45-14-9-19-69(45)52(77)44(24-32-10-5-4-6-11-32)66-46(71)29-64-47(72)31(3)65-48(73)40(61)23-33-15-17-38(70)18-16-33/h4-8,10-13,15-18,21-22,26,28,30-31,40,42-45,62,70H,9,14,19-20,23-25,27,29,61H2,1-3H3,(H,63,74)(H,64,72)(H,65,73)(H,66,71)(H,67,75)(H,68,76)/t31-,40+,42+,43+,44+,45+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	72	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Binding affinity to delta opioid receptor (unknown origin)				J Med Chem 58: 8573-83 (2015) Article DOI: 10.1021/acs.jmedchem.5b01170 BindingDB Entry DOI: 10.7270/Q2VT1W34
					More data for this Ligand-Target Pair
Delta-type opioid receptor (MOUSE)	BDBM21012 ((2S)-2-{[(2S)-1-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3...) Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C54H61F6N9O8/c1-30(2)20-42(50(75)67-43(25-35-28-62-41-13-8-7-12-39(35)41)49(74)63-27-34-21-36(53(55,56)57)26-37(22-34)54(58,59)60)68-51(76)45-14-9-19-69(45)52(77)44(24-32-10-5-4-6-11-32)66-46(71)29-64-47(72)31(3)65-48(73)40(61)23-33-15-17-38(70)18-16-33/h4-8,10-13,15-18,21-22,26,28,30-31,40,42-45,62,70H,9,14,19-20,23-25,27,29,61H2,1-3H3,(H,63,74)(H,64,72)(H,65,73)(H,66,71)(H,67,75)(H,68,76)/t31-,40+,42+,43+,44+,45+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	45	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 ICR mouse isolated vas deferens assessed as inhibition of electrically-stimulated muscle contraction				J Med Chem 58: 8573-83 (2015) Article DOI: 10.1021/acs.jmedchem.5b01170 BindingDB Entry DOI: 10.7270/Q2VT1W34
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Homo sapiens (Human))	BDBM21012 ((2S)-2-{[(2S)-1-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3...) Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C54H61F6N9O8/c1-30(2)20-42(50(75)67-43(25-35-28-62-41-13-8-7-12-39(35)41)49(74)63-27-34-21-36(53(55,56)57)26-37(22-34)54(58,59)60)68-51(76)45-14-9-19-69(45)52(77)44(24-32-10-5-4-6-11-32)66-46(71)29-64-47(72)31(3)65-48(73)40(61)23-33-15-17-38(70)18-16-33/h4-8,10-13,15-18,21-22,26,28,30-31,40,42-45,62,70H,9,14,19-20,23-25,27,29,61H2,1-3H3,(H,63,74)(H,64,72)(H,65,73)(H,66,71)(H,67,75)(H,68,76)/t31-,40+,42+,43+,44+,45+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	158	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Binding affinity to delta opioid receptor (unknown origin)				J Med Chem 58: 8573-83 (2015) Article DOI: 10.1021/acs.jmedchem.5b01170 BindingDB Entry DOI: 10.7270/Q2VT1W34
					More data for this Ligand-Target Pair