Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50037093   

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
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50121316 (Ac-Arg-D-Cha-BTD-D-Arg-D-pClPhe-NH2 | CHEMBL358403) Show SMILES CC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CC[C@@H]2SC[C@@H](N2C1=O)C(=O)N[C@H](CCCNC(N)=N)C(=O)NC(Cc1ccc(Cl)cc1)C(N)=O Show InChI InChI=1S/C40H62ClN13O7S/c1-22(55)49-26(9-5-17-47-39(43)44)34(57)53-30(20-23-7-3-2-4-8-23)36(59)51-28-15-16-32-54(38(28)61)31(21-62-32)37(60)50-27(10-6-18-48-40(45)46)35(58)52-29(33(42)56)19-24-11-13-25(41)14-12-24/h11-14,23,26-32H,2-10,15-21H2,1H3,(H2,42,56)(H,49,55)(H,50,60)(H,51,59)(H,52,58)(H,53,57)(H4,43,44,47)(H4,45,46,48)/t26-,27+,28-,29?,30-,31+,32-/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	53	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ de Montr£al Curated by ChEMBL					Assay Description Stimulation of [35S]GTP-gamma-S, binding using COS-human Opioid receptor mu 1 membranes				J Med Chem 45: 5353-7 (2002) BindingDB Entry DOI: 10.7270/Q2VT1ST9
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50094634 (CHEMBL140979 | N-(4-Amino-2-methyl-quinolin-6-yl)-...) Show SMILES CCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1 Show InChI InChI=1S/C26H25N3O2/c1-3-18-8-11-21(12-9-18)31-16-19-6-4-5-7-22(19)26(30)29-20-10-13-25-23(15-20)24(27)14-17(2)28-25/h4-15H,3,16H2,1-2H3,(H2,27,28)(H,29,30)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	102	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ de Montr£al Curated by ChEMBL					Assay Description Stimulation of [35S]GTP-gamma-S, binding using COS-human Opioid receptor mu 1 membranes				J Med Chem 45: 5353-7 (2002) BindingDB Entry DOI: 10.7270/Q2VT1ST9
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50121313 (Ac-Arg-D-Cha-Qaa-D-Arg-D-pClPhe-NH2 | CHEMBL355931) Show SMILES CC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC1CC[C@H]2CCC[C@H](N2C1=O)C(=O)N[C@H](CCCNC(N)=N)C(=O)NC(Cc1ccc(Cl)cc1)C(N)=O Show InChI InChI=1S/C42H66ClN13O7/c1-24(57)51-29(11-6-20-49-41(45)46)36(59)55-33(23-25-8-3-2-4-9-25)38(61)53-31-19-18-28-10-5-13-34(56(28)40(31)63)39(62)52-30(12-7-21-50-42(47)48)37(60)54-32(35(44)58)22-26-14-16-27(43)17-15-26/h14-17,25,28-34H,2-13,18-23H2,1H3,(H2,44,58)(H,51,57)(H,52,62)(H,53,61)(H,54,60)(H,55,59)(H4,45,46,49)(H4,47,48,50)/t28-,29+,30-,31?,32?,33+,34+/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	496	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ de Montr£al Curated by ChEMBL					Assay Description Stimulation of [35S]GTP-gamma-S, binding using COS-human Opioid receptor mu 1 membranes				J Med Chem 45: 5353-7 (2002) BindingDB Entry DOI: 10.7270/Q2VT1ST9
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50121314 (Ac-Arg-D-Cha-Phe-5-tBuPro-D-Arg-D-pClPhe-NH2 | CHE...) Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6@@H](-[#6]-[#6]-[#6@@H]-1C([#6])([#6])[#6])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(Cl)cc1)-[#6](-[#7])=O Show InChI InChI=1S/C50H76ClN13O7/c1-30(65)59-35(17-11-25-57-48(53)54)43(67)62-38(28-31-13-7-5-8-14-31)45(69)63-39(29-32-15-9-6-10-16-32)47(71)64-40(23-24-41(64)50(2,3)4)46(70)60-36(18-12-26-58-49(55)56)44(68)61-37(42(52)66)27-33-19-21-34(51)22-20-33/h6,9-10,15-16,19-22,31,35-41H,5,7-8,11-14,17-18,23-29H2,1-4H3,(H2,52,66)(H,59,65)(H,60,70)(H,61,68)(H,62,67)(H,63,69)(H4,53,54,57)(H4,55,56,58)/t35-,36+,37?,38-,39?,40-,41+/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ de Montr£al Curated by ChEMBL					Assay Description Stimulation of [35S]GTP-gamma-S, binding using COS-human Opioid receptor mu 1 membranes				J Med Chem 45: 5353-7 (2002) BindingDB Entry DOI: 10.7270/Q2VT1ST9
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50121315 (Ac-Arg-D-Cha-I9aa-D-Arg-D-pClPhe-NH2 | CHEMBL35621...) Show SMILES CC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC1S[C@H]2CCC[C@H](N2C1=O)C(=O)N[C@H](CCCNC(N)=N)C(=O)NC(Cc1ccc(Cl)cc1)C(N)=O Show InChI InChI=1S/C40H62ClN13O7S/c1-22(55)49-26(10-6-18-47-39(43)44)33(57)52-29(21-23-8-3-2-4-9-23)35(59)53-37-38(61)54-30(12-5-13-31(54)62-37)36(60)50-27(11-7-19-48-40(45)46)34(58)51-28(32(42)56)20-24-14-16-25(41)17-15-24/h14-17,23,26-31,37H,2-13,18-21H2,1H3,(H2,42,56)(H,49,55)(H,50,60)(H,51,58)(H,52,57)(H,53,59)(H4,43,44,47)(H4,45,46,48)/t26-,27+,28?,29-,30-,31-,37?/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ de Montr£al Curated by ChEMBL					Assay Description Stimulation of [35S]GTP-gamma-S, binding using COS-human Opioid receptor mu 1 membranes				J Med Chem 45: 5353-7 (2002) BindingDB Entry DOI: 10.7270/Q2VT1ST9
					More data for this Ligand-Target Pair