Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50035790   

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 (Rattus norvegicus (rat))	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 GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Binding potency of compound in competition with [3H]DPDPE for Opioid receptor delta 1 tested in rat brain membrane				J Med Chem 32: 638-43 (1989) BindingDB Entry DOI: 10.7270/Q2DN45N0
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	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 GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	385	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description The ability to displace [3H]naloxone from the Opioid receptor mu 1 isolated from rat brain membrane.				J Med Chem 32: 638-43 (1989) BindingDB Entry DOI: 10.7270/Q2DN45N0
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50452603 (CHEMBL2371213) Show SMILES [H][C@]1(NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(N)cc2)NC(=O)[C@@H](CSSC(C)(C)[C@@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O Show InChI InChI=1S/C51H70N12O10S2/c1-27(64)40(43(55)66)61-50(73)42-51(3,4)75-74-26-39(60-44(67)34(54)22-29-12-6-5-7-13-29)48(71)58-37(23-30-17-19-32(53)20-18-30)46(69)59-38(24-31-25-56-35-15-9-8-14-33(31)35)47(70)57-36(16-10-11-21-52)45(68)62-41(28(2)65)49(72)63-42/h5-9,12-15,17-20,25,27-28,34,36-42,56,64-65H,10-11,16,21-24,26,52-54H2,1-4H3,(H2,55,66)(H,57,70)(H,58,71)(H,59,69)(H,60,67)(H,61,73)(H,62,68)(H,63,72)/t27-,28-,34+,36-,37-,38-,39-,40+,41+,42+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Binding potency of compound in competition with [3H]CTOP for Opioid receptor mu 1 tested in rat brain membrane				J Med Chem 32: 638-43 (1989) BindingDB Entry DOI: 10.7270/Q2DN45N0
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50016857 (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](Cc2ccc(N)cc2)C(=O)N[C@H]1C(O)=O Show InChI InChI=1S/C30H40N6O7S2/c1-29(2)23(35-25(39)20(32)13-16-7-11-19(37)12-8-16)27(41)33-15-22(38)34-21(14-17-5-9-18(31)10-6-17)26(40)36-24(28(42)43)30(3,4)45-44-29/h5-12,20-21,23-24,37H,13-15,31-32H2,1-4H3,(H,33,41)(H,34,38)(H,35,39)(H,36,40)(H,42,43)/t20-,21-,23+,24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.05E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Binding potency of compound in competition with [3H]CTOP for Opioid receptor mu 1 tested in rat brain membrane				J Med Chem 32: 638-43 (1989) BindingDB Entry DOI: 10.7270/Q2DN45N0
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Rattus norvegicus (rat))	BDBM50016857 (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](Cc2ccc(N)cc2)C(=O)N[C@H]1C(O)=O Show InChI InChI=1S/C30H40N6O7S2/c1-29(2)23(35-25(39)20(32)13-16-7-11-19(37)12-8-16)27(41)33-15-22(38)34-21(14-17-5-9-18(31)10-6-17)26(40)36-24(28(42)43)30(3,4)45-44-29/h5-12,20-21,23-24,37H,13-15,31-32H2,1-4H3,(H,33,41)(H,34,38)(H,35,39)(H,36,40)(H,42,43)/t20-,21-,23+,24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.05E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Binding potency of compound in competition with [3H]DPDPE for Opioid receptor delta 1 tested in rat brain membrane				J Med Chem 32: 638-43 (1989) BindingDB Entry DOI: 10.7270/Q2DN45N0
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Rattus norvegicus (rat))	BDBM50016853 (2-{[10-(4-Amino-butyl)-19-(2-amino-3-phenyl-propio...) Show SMILES CC1(C)SSC(C)(C)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(cc2)N=[N+]=[N-])C(=O)N[C@H]1C(O)=O Show InChI InChI=1S/C30H38N8O7S2/c1-29(2)23(35-25(41)20(31)13-16-7-11-19(39)12-8-16)27(43)33-15-22(40)34-21(14-17-5-9-18(10-6-17)37-38-32)26(42)36-24(28(44)45)30(3,4)47-46-29/h5-12,20-21,23-24,39H,13-15,31H2,1-4H3,(H,33,43)(H,34,40)(H,35,41)(H,36,42)(H,44,45)/t20-,21-,23+,24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.61E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Binding potency of compound in competition with [3H]DPDPE for Opioid receptor delta 1 tested in rat brain membrane				J Med Chem 32: 638-43 (1989) BindingDB Entry DOI: 10.7270/Q2DN45N0
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50016853 (2-{[10-(4-Amino-butyl)-19-(2-amino-3-phenyl-propio...) Show SMILES CC1(C)SSC(C)(C)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(cc2)N=[N+]=[N-])C(=O)N[C@H]1C(O)=O Show InChI InChI=1S/C30H38N8O7S2/c1-29(2)23(35-25(41)20(31)13-16-7-11-19(39)12-8-16)27(43)33-15-22(40)34-21(14-17-5-9-18(10-6-17)37-38-32)26(42)36-24(28(44)45)30(3,4)47-46-29/h5-12,20-21,23-24,39H,13-15,31H2,1-4H3,(H,33,43)(H,34,40)(H,35,41)(H,36,42)(H,44,45)/t20-,21-,23+,24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.62E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Binding potency of compound in competition with [3H]CTOP for Opioid receptor mu 1 tested in rat brain membrane				J Med Chem 32: 638-43 (1989) BindingDB Entry DOI: 10.7270/Q2DN45N0
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Rattus norvegicus (rat))	BDBM50016854 (2-{[10-(4-Amino-butyl)-19-(2-amino-3-phenyl-propio...) Show SMILES [H][C@]1(NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CSSC(C)(C)[C@@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O Show InChI InChI=1S/C51H68N10O12S2/c1-27(62)40-48(70)61-42(49(71)60-41(28(2)63)50(72)73)51(3,4)75-74-26-39(58-43(65)34(53)22-29-12-6-5-7-13-29)47(69)56-37(23-30-17-19-32(64)20-18-30)45(67)57-38(24-31-25-54-35-15-9-8-14-33(31)35)46(68)55-36(44(66)59-40)16-10-11-21-52/h5-9,12-15,17-20,25,27-28,34,36-42,54,62-64H,10-11,16,21-24,26,52-53H2,1-4H3,(H,55,68)(H,56,69)(H,57,67)(H,58,65)(H,59,66)(H,60,71)(H,61,70)(H,72,73)/t27-,28-,34+,36-,37-,38-,39-,40+,41+,42+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	8.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Binding potency of compound in competition with [3H]DPDPE for Opioid receptor delta 1 tested in rat brain membrane				J Med Chem 32: 638-43 (1989) BindingDB Entry DOI: 10.7270/Q2DN45N0
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50016854 (2-{[10-(4-Amino-butyl)-19-(2-amino-3-phenyl-propio...) Show SMILES [H][C@]1(NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CSSC(C)(C)[C@@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O Show InChI InChI=1S/C51H68N10O12S2/c1-27(62)40-48(70)61-42(49(71)60-41(28(2)63)50(72)73)51(3,4)75-74-26-39(58-43(65)34(53)22-29-12-6-5-7-13-29)47(69)56-37(23-30-17-19-32(64)20-18-30)45(67)57-38(24-31-25-54-35-15-9-8-14-33(31)35)46(68)55-36(44(66)59-40)16-10-11-21-52/h5-9,12-15,17-20,25,27-28,34,36-42,54,62-64H,10-11,16,21-24,26,52-53H2,1-4H3,(H,55,68)(H,56,69)(H,57,67)(H,58,65)(H,59,66)(H,60,71)(H,61,70)(H,72,73)/t27-,28-,34+,36-,37-,38-,39-,40+,41+,42+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	8.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Binding potency of compound in competition with [3H]CTOP for Opioid receptor mu 1 tested in rat brain membrane				J Med Chem 32: 638-43 (1989) BindingDB Entry DOI: 10.7270/Q2DN45N0
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Rattus norvegicus (rat))	BDBM50452603 (CHEMBL2371213) Show SMILES [H][C@]1(NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(N)cc2)NC(=O)[C@@H](CSSC(C)(C)[C@@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O Show InChI InChI=1S/C51H70N12O10S2/c1-27(64)40(43(55)66)61-50(73)42-51(3,4)75-74-26-39(60-44(67)34(54)22-29-12-6-5-7-13-29)48(71)58-37(23-30-17-19-32(53)20-18-30)46(69)59-38(24-31-25-56-35-15-9-8-14-33(31)35)47(70)57-36(16-10-11-21-52)45(68)62-41(28(2)65)49(72)63-42/h5-9,12-15,17-20,25,27-28,34,36-42,56,64-65H,10-11,16,21-24,26,52-54H2,1-4H3,(H2,55,66)(H,57,70)(H,58,71)(H,59,69)(H,60,67)(H,61,73)(H,62,68)(H,63,72)/t27-,28-,34+,36-,37-,38-,39-,40+,41+,42+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Binding potency of compound in competition with [3H]DPDPE for Opioid receptor delta 1 tested in rat brain membrane				J Med Chem 32: 638-43 (1989) BindingDB Entry DOI: 10.7270/Q2DN45N0
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Rattus norvegicus (rat))	BDBM50016858 (2-{[16-(4-Amino-benzyl)-10-(4-amino-butyl)-19-(2-a...) Show SMILES [H][C@]1(NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(cc2)N=[N+]=[N-])NC(=O)[C@@H](CSSC(C)(C)[C@@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O Show InChI InChI=1S/C51H68N14O10S2/c1-27(66)40(43(54)68)61-50(75)42-51(3,4)77-76-26-39(60-44(69)34(53)22-29-12-6-5-7-13-29)48(73)58-37(23-30-17-19-32(20-18-30)64-65-55)46(71)59-38(24-31-25-56-35-15-9-8-14-33(31)35)47(72)57-36(16-10-11-21-52)45(70)62-41(28(2)67)49(74)63-42/h5-9,12-15,17-20,25,27-28,34,36-42,56,66-67H,10-11,16,21-24,26,52-53H2,1-4H3,(H2,54,68)(H,57,72)(H,58,73)(H,59,71)(H,60,69)(H,61,75)(H,62,70)(H,63,74)/t27-,28-,34+,36-,37-,38-,39-,40+,41+,42+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Binding potency of compound in competition with [3H]DPDPE for Opioid receptor delta 1 tested in rat brain membrane				J Med Chem 32: 638-43 (1989) BindingDB Entry DOI: 10.7270/Q2DN45N0
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50016858 (2-{[16-(4-Amino-benzyl)-10-(4-amino-butyl)-19-(2-a...) Show SMILES [H][C@]1(NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(cc2)N=[N+]=[N-])NC(=O)[C@@H](CSSC(C)(C)[C@@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O Show InChI InChI=1S/C51H68N14O10S2/c1-27(66)40(43(54)68)61-50(75)42-51(3,4)77-76-26-39(60-44(69)34(53)22-29-12-6-5-7-13-29)48(73)58-37(23-30-17-19-32(20-18-30)64-65-55)46(71)59-38(24-31-25-56-35-15-9-8-14-33(31)35)47(72)57-36(16-10-11-21-52)45(70)62-41(28(2)67)49(74)63-42/h5-9,12-15,17-20,25,27-28,34,36-42,56,66-67H,10-11,16,21-24,26,52-53H2,1-4H3,(H2,54,68)(H,57,72)(H,58,73)(H,59,71)(H,60,69)(H,61,75)(H,62,70)(H,63,74)/t27-,28-,34+,36-,37-,38-,39-,40+,41+,42+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona Curated by ChEMBL					Assay Description Binding potency of compound in competition with [3H]CTOP for Opioid receptor mu 1 tested in rat brain membrane				J Med Chem 32: 638-43 (1989) BindingDB Entry DOI: 10.7270/Q2DN45N0
					More data for this Ligand-Target Pair