Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50031639   

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))	BDBM50001683 (13-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-7...) Show SMILES CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H]1C(O)=O Show InChI InChI=1S/C30H39N5O7S2/c1-29(2)23(34-25(38)20(31)14-18-10-12-19(36)13-11-18)27(40)32-16-22(37)33-21(15-17-8-6-5-7-9-17)26(39)35-24(28(41)42)30(3,4)44-43-29/h5-13,20-21,23-24,36H,14-16,31H2,1-4H3,(H,32,40)(H,33,37)(H,34,38)(H,35,39)(H,41,42)/t20-,21+,23-,24-/m0/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	1.20	n/a	n/a	n/a	n/a	n/a	n/a
Griffith University Curated by ChEMBL					Assay Description Displacement of [3H]deltorphin-2 from human delta opioid receptor expressed in HEK293 cell membrane				J Nat Prod 73: 988-91 (2010) Article DOI: 10.1021/np100009j BindingDB Entry DOI: 10.7270/Q2FF3SHH
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM21015 ((2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl...) Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO Show InChI InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Griffith University Curated by ChEMBL					Assay Description Displacement of [3H]naloxone from mu opioid receptor expressed in CHO cell membrane				J Nat Prod 73: 988-91 (2010) Article DOI: 10.1021/np100009j BindingDB Entry DOI: 10.7270/Q2FF3SHH
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50381677 (CHEMBL1256748 | U-69593) Show SMILES CN([C@H]1C[C@@]2(CCCO2)CC[C@@H]1N1CCCC1)C(=O)Cc1ccccc1 |r| Show InChI InChI=1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)20-17-22(11-7-15-26-22)12-10-19(20)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3/t19-,20-,22+/m0/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	8	n/a	n/a	n/a	n/a	n/a	n/a
Griffith University Curated by ChEMBL					Assay Description Displacement of [3H]naloxone from kappa opioid receptor expressed in HEK293 cell membrane				J Nat Prod 73: 988-91 (2010) Article DOI: 10.1021/np100009j BindingDB Entry DOI: 10.7270/Q2FF3SHH
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50316549 (CHEMBL1097805 | longanine) Show SMILES CO[C@H]1[C@@H](O)C[C@]23CCN(C)[C@@]22C[C@H](O[C@]12O)c1ccc(OC)c(O)c31 |r| Show InChI InChI=1S/C19H25NO6/c1-20-7-6-17-8-11(21)16(25-3)19(23)18(17,20)9-13(26-19)10-4-5-12(24-2)15(22)14(10)17/h4-5,11,13,16,21-23H,6-9H2,1-3H3/t11-,13-,16-,17-,18-,19+/m0/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	700	n/a	n/a	n/a	n/a	n/a	n/a
Griffith University Curated by ChEMBL					Assay Description Displacement of [3H]deltorphin-2 from human delta opioid receptor expressed in HEK293 cell membrane				J Nat Prod 73: 988-91 (2010) Article DOI: 10.1021/np100009j BindingDB Entry DOI: 10.7270/Q2FF3SHH
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50316551 (CHEMBL1096481 | N-methylstephuline) Show SMILES CO[C@H]1[C@@H](O)C[C@]23CCN(C)[C@@]22C[C@H](O[C@]12OC)c1ccc(OC)c(O)c31 |r| Show InChI InChI=1S/C20H27NO6/c1-21-8-7-18-9-12(22)17(25-3)20(26-4)19(18,21)10-14(27-20)11-5-6-13(24-2)16(23)15(11)18/h5-6,12,14,17,22-23H,7-10H2,1-4H3/t12-,14-,17-,18-,19-,20+/m0/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	2.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Griffith University Curated by ChEMBL					Assay Description Displacement of [3H]deltorphin-2 from human delta opioid receptor expressed in HEK293 cell membrane				J Nat Prod 73: 988-91 (2010) Article DOI: 10.1021/np100009j BindingDB Entry DOI: 10.7270/Q2FF3SHH
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50316546 (CHEMBL1097077 | N-methylstephisoferulin) Show SMILES COc1ccc2[C@@H]3C[C@]45N(C)CC[C@]4(C[C@H](OC(=O)\C=C\c4ccccc4)[C@H](O)[C@@]5(OC)O3)c2c1O |r| Show InChI InChI=1S/C28H31NO7/c1-29-14-13-26-15-21(35-22(30)12-9-17-7-5-4-6-8-17)25(32)28(34-3)27(26,29)16-20(36-28)18-10-11-19(33-2)24(31)23(18)26/h4-12,20-21,25,31-32H,13-16H2,1-3H3/b12-9+/t20-,21-,25-,26-,27-,28+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Griffith University Curated by ChEMBL					Assay Description Displacement of [3H]deltorphin-2 from human delta opioid receptor expressed in HEK293 cell membrane				J Nat Prod 73: 988-91 (2010) Article DOI: 10.1021/np100009j BindingDB Entry DOI: 10.7270/Q2FF3SHH
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50316547 (6-cinnamoylhernandine | CHEMBL1097804) Show SMILES CO[C@H]1[C@H](C[C@]23CC(=O)N(C)[C@@]22C[C@H](O[C@]12OC)c1ccc(OC)c(O)c31)OC(=O)\C=C\c1ccccc1 |r| Show InChI InChI=1S/C29H31NO8/c1-30-22(31)16-27-14-21(37-23(32)13-10-17-8-6-5-7-9-17)26(35-3)29(36-4)28(27,30)15-20(38-29)18-11-12-19(34-2)25(33)24(18)27/h5-13,20-21,26,33H,14-16H2,1-4H3/b13-10+/t20-,21-,26-,27+,28-,29+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Griffith University Curated by ChEMBL					Assay Description Displacement of [3H]deltorphin-2 from human delta opioid receptor expressed in HEK293 cell membrane				J Nat Prod 73: 988-91 (2010) Article DOI: 10.1021/np100009j BindingDB Entry DOI: 10.7270/Q2FF3SHH
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50316552 (CHEMBL1096482 | prostephabyssine) Show SMILES COC1=CC[C@]23CCN(C)[C@@]22C[C@H](O[C@@]12O)c1ccc(OC)c(O)c31 |r,t:2| Show InChI InChI=1S/C19H23NO5/c1-20-9-8-17-7-6-14(24-3)19(22)18(17,20)10-13(25-19)11-4-5-12(23-2)16(21)15(11)17/h4-6,13,21-22H,7-10H2,1-3H3/t13-,17+,18-,19-/m0/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	5.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Griffith University Curated by ChEMBL					Assay Description Displacement of [3H]deltorphin-2 from human delta opioid receptor expressed in HEK293 cell membrane				J Nat Prod 73: 988-91 (2010) Article DOI: 10.1021/np100009j BindingDB Entry DOI: 10.7270/Q2FF3SHH
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50316545 (6-cinnamoyl-N-methylstephasunoline | CHEMBL1098354) Show SMILES CO[C@H]1[C@H](C[C@]23CCN(C)[C@@]22C[C@H](O[C@]12OC)c1ccc(OC)c(O)c31)OC(=O)\C=C\c1ccc(OC)c(O)c1 |r| Show InChI InChI=1S/C30H35NO9/c1-31-13-12-28-15-23(39-24(33)11-7-17-6-9-20(35-2)19(32)14-17)27(37-4)30(38-5)29(28,31)16-22(40-30)18-8-10-21(36-3)26(34)25(18)28/h6-11,14,22-23,27,32,34H,12-13,15-16H2,1-5H3/b11-7+/t22-,23-,27-,28-,29-,30+/m0/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	1.13E+4	n/a	n/a	n/a	n/a	n/a	n/a
Griffith University Curated by ChEMBL					Assay Description Displacement of [3H]deltorphin-2 from human delta opioid receptor expressed in HEK293 cell membrane				J Nat Prod 73: 988-91 (2010) Article DOI: 10.1021/np100009j BindingDB Entry DOI: 10.7270/Q2FF3SHH
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50316550 (CHEMBL1097185 | aknadilactam) Show SMILES COC1=C(OC)[C@]23CCc4ccc(OC)c(O)c4[C@]2(CC(=O)N3C)CC1=O |r,c:2| Show InChI InChI=1S/C20H23NO6/c1-21-14(23)10-19-9-12(22)17(26-3)18(27-4)20(19,21)8-7-11-5-6-13(25-2)16(24)15(11)19/h5-6,24H,7-10H2,1-4H3/t19-,20-/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	1.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
Griffith University Curated by ChEMBL					Assay Description Displacement of [3H]deltorphin-2 from human delta opioid receptor expressed in HEK293 cell membrane				J Nat Prod 73: 988-91 (2010) Article DOI: 10.1021/np100009j BindingDB Entry DOI: 10.7270/Q2FF3SHH
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50260779 (CHEMBL524026 | sinococuline) Show SMILES COC1=C2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3)C[C@H](O)[C@@H]1O |r,c:2| Show InChI InChI=1S/C18H23NO5/c1-23-12-4-3-9-7-10-14-17(24-2)15(21)11(20)8-18(14,5-6-19-10)13(9)16(12)22/h3-4,10-11,15,19-22H,5-8H2,1-2H3/t10-,11-,15-,18-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
Griffith University Curated by ChEMBL					Assay Description Displacement of [3H]deltorphin-2 from human delta opioid receptor expressed in HEK293 cell membrane				J Nat Prod 73: 988-91 (2010) Article DOI: 10.1021/np100009j BindingDB Entry DOI: 10.7270/Q2FF3SHH
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50316548 (CHEMBL1098359 | aknadinine) Show SMILES COC1=C(OC)[C@]23CCc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O |r,c:2| Show InChI InChI=1S/C20H25NO5/c1-21-10-9-19-11-13(22)17(25-3)18(26-4)20(19,21)8-7-12-5-6-14(24-2)16(23)15(12)19/h5-6,23H,7-11H2,1-4H3/t19-,20+/m0/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	4.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
Griffith University Curated by ChEMBL					Assay Description Displacement of [3H]deltorphin-2 from human delta opioid receptor expressed in HEK293 cell membrane				J Nat Prod 73: 988-91 (2010) Article DOI: 10.1021/np100009j BindingDB Entry DOI: 10.7270/Q2FF3SHH
					More data for this Ligand-Target Pair