Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with all data for entry = 50039783   

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
Kappa-type opioid receptor (Cavia porcellus (domestic guinea pig))	BDBM50384053 (CHEMBL2032453) Show SMILES CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(CC1)C(=O)NCCOCCOCC(=O)NCC(=O)NCc1cn(nn1)-c1ccc(cc1)C(=O)Nc1ccc(CCC(=O)N2CCC2=O)cc1 |r| Show InChI InChI=1S/C66H86N14O12/c1-44(2)37-55(75-65(89)56(39-47-13-7-4-8-14-47)74-63(87)53(68)38-46-11-5-3-6-12-46)64(88)73-54(15-9-10-29-67)66(90)78-31-26-49(27-32-78)61(85)69-30-34-91-35-36-92-43-58(82)71-41-57(81)70-40-51-42-80(77-76-51)52-23-19-48(20-24-52)62(86)72-50-21-16-45(17-22-50)18-25-59(83)79-33-28-60(79)84/h3-8,11-14,16-17,19-24,42,44,49,53-56H,9-10,15,18,25-41,43,67-68H2,1-2H3,(H,69,85)(H,70,81)(H,71,82)(H,72,86)(H,73,88)(H,74,87)(H,75,89)/t53-,54-,55-,56-/m1/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	0.100	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at kappa opioid receptor in guinea pig illeum assessed as electric field-stimulated response				Bioorg Med Chem Lett 22: 4173-8 (2012) Article DOI: 10.1016/j.bmcl.2012.04.040 BindingDB Entry DOI: 10.7270/Q2251K62
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50384054 (CHEMBL2032447) Show SMILES CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(N)=O |r| Show InChI InChI=1S/C30H44N6O4/c1-20(2)17-25(29(39)34-24(27(33)37)15-9-10-16-31)36-30(40)26(19-22-13-7-4-8-14-22)35-28(38)23(32)18-21-11-5-3-6-12-21/h3-8,11-14,20,23-26H,9-10,15-19,31-32H2,1-2H3,(H2,33,37)(H,34,39)(H,35,38)(H,36,40)/t23-,24-,25-,26-/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	n/a	n/a	3	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at recombinant kappa opioid receptor expressed in human U2OS cells coexpressing beta arrestin/EA complex assessed as beta arrestin r...				Bioorg Med Chem Lett 22: 4173-8 (2012) Article DOI: 10.1016/j.bmcl.2012.04.040 BindingDB Entry DOI: 10.7270/Q2251K62
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50384055 (CHEMBL2032448) Show SMILES CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)NCC(=O)NCCSc1cc(O)n(c1O)-c1ccc(CCC(=O)N2CCC2=O)cc1 |r| Show InChI InChI=1S/C50H65N9O9S/c1-32(2)27-39(57-49(67)40(29-35-13-7-4-8-14-35)56-46(64)37(52)28-34-11-5-3-6-12-34)48(66)55-38(15-9-10-23-51)47(65)54-31-42(60)53-24-26-69-41-30-45(63)59(50(41)68)36-19-16-33(17-20-36)18-21-43(61)58-25-22-44(58)62/h3-8,11-14,16-17,19-20,30,32,37-40,63,68H,9-10,15,18,21-29,31,51-52H2,1-2H3,(H,53,60)(H,54,65)(H,55,66)(H,56,64)(H,57,67)/t37-,38-,39-,40-/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	n/a	n/a	3	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at recombinant kappa opioid receptor expressed in human U2OS cells coexpressing beta arrestin/EA complex assessed as beta arrestin r...				Bioorg Med Chem Lett 22: 4173-8 (2012) Article DOI: 10.1016/j.bmcl.2012.04.040 BindingDB Entry DOI: 10.7270/Q2251K62
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Cavia porcellus (domestic guinea pig))	BDBM50384059 (CHEMBL2032452) Show SMILES CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(CC(=O)NCCOCCOCC(=O)NCC(=O)NCc2cn(nn2)-c2ccc(cc2)C(=O)Nc2ccc(CCC(=O)N3CCC3=O)cc2)CC1 |r| Show InChI InChI=1S/C67H88N14O12/c1-45(2)37-56(76-66(90)57(39-48-13-7-4-8-14-48)75-64(88)54(69)38-47-11-5-3-6-12-47)65(89)74-55(15-9-10-29-68)67(91)79-31-26-49(27-32-79)40-58(82)70-30-34-92-35-36-93-44-60(84)72-42-59(83)71-41-52-43-81(78-77-52)53-23-19-50(20-24-53)63(87)73-51-21-16-46(17-22-51)18-25-61(85)80-33-28-62(80)86/h3-8,11-14,16-17,19-24,43,45,49,54-57H,9-10,15,18,25-42,44,68-69H2,1-2H3,(H,70,82)(H,71,83)(H,72,84)(H,73,87)(H,74,89)(H,75,88)(H,76,90)/t54-,55-,56-,57-/m1/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	0.200	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at kappa opioid receptor in guinea pig illeum assessed as electric field-stimulated response				Bioorg Med Chem Lett 22: 4173-8 (2012) Article DOI: 10.1016/j.bmcl.2012.04.040 BindingDB Entry DOI: 10.7270/Q2251K62
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50384057 (CHEMBL2032450) Show SMILES CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)NCC(=O)NCCSC1CC(=O)N(CCC(=O)NCCOCCOCCC(=O)Nc2ccc(CCC(=O)N3CCC3=O)cc2)C1=O |r| Show InChI InChI=1S/C60H83N11O13S/c1-40(2)35-47(69-59(81)48(37-43-13-7-4-8-14-43)68-56(78)45(62)36-42-11-5-3-6-12-42)58(80)67-46(15-9-10-25-61)57(79)65-39-52(74)64-27-34-85-49-38-55(77)71(60(49)82)28-22-50(72)63-26-31-84-33-32-83-30-24-51(73)66-44-19-16-41(17-20-44)18-21-53(75)70-29-23-54(70)76/h3-8,11-14,16-17,19-20,40,45-49H,9-10,15,18,21-39,61-62H2,1-2H3,(H,63,72)(H,64,74)(H,65,79)(H,66,73)(H,67,80)(H,68,78)(H,69,81)/t45-,46-,47-,48-,49?/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	n/a	n/a	1.48E+3	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at recombinant kappa opioid receptor expressed in human U2OS cells coexpressing beta arrestin/EA complex assessed as beta arrestin r...				Bioorg Med Chem Lett 22: 4173-8 (2012) Article DOI: 10.1016/j.bmcl.2012.04.040 BindingDB Entry DOI: 10.7270/Q2251K62
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50384058 (CHEMBL2032451) Show SMILES CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)NCC(=O)NCC(=O)NCC(=O)NCCSC1CC(=O)N(CCC(=O)NCCOCCOCCC(=O)Nc2ccc(CCC(=O)N3CCC3=O)cc2)C1=O |r| Show InChI InChI=1S/C64H89N13O15S/c1-42(2)35-49(75-63(89)50(37-45-13-7-4-8-14-45)74-60(86)47(66)36-44-11-5-3-6-12-44)62(88)73-48(15-9-10-25-65)61(87)71-41-56(82)70-40-55(81)69-39-54(80)68-27-34-93-51-38-59(85)77(64(51)90)28-22-52(78)67-26-31-92-33-32-91-30-24-53(79)72-46-19-16-43(17-20-46)18-21-57(83)76-29-23-58(76)84/h3-8,11-14,16-17,19-20,42,47-51H,9-10,15,18,21-41,65-66H2,1-2H3,(H,67,78)(H,68,80)(H,69,81)(H,70,82)(H,71,87)(H,72,79)(H,73,88)(H,74,86)(H,75,89)/t47-,48-,49-,50-,51?/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	n/a	n/a	176	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at recombinant kappa opioid receptor expressed in human U2OS cells coexpressing beta arrestin/EA complex assessed as beta arrestin r...				Bioorg Med Chem Lett 22: 4173-8 (2012) Article DOI: 10.1016/j.bmcl.2012.04.040 BindingDB Entry DOI: 10.7270/Q2251K62
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Cavia porcellus (domestic guinea pig))	BDBM50384054 (CHEMBL2032447) Show SMILES CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(N)=O |r| Show InChI InChI=1S/C30H44N6O4/c1-20(2)17-25(29(39)34-24(27(33)37)15-9-10-16-31)36-30(40)26(19-22-13-7-4-8-14-22)35-28(38)23(32)18-21-11-5-3-6-12-21/h3-8,11-14,20,23-26H,9-10,15-19,31-32H2,1-2H3,(H2,33,37)(H,34,39)(H,35,38)(H,36,40)/t23-,24-,25-,26-/m1/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	0.220	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at kappa opioid receptor in guinea pig illeum assessed as electric field-stimulated response				Bioorg Med Chem Lett 22: 4173-8 (2012) Article DOI: 10.1016/j.bmcl.2012.04.040 BindingDB Entry DOI: 10.7270/Q2251K62
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50384056 (CHEMBL2032449) Show SMILES CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)NCC(=O)NCC(=O)NCC(=O)NCCSc1cc(O)n(c1O)-c1ccc(CCC(=O)N2CCC2=O)cc1 |r| Show InChI InChI=1S/C54H71N11O11S/c1-34(2)27-41(63-53(75)42(29-37-13-7-4-8-14-37)62-50(72)39(56)28-36-11-5-3-6-12-36)52(74)61-40(15-9-10-23-55)51(73)60-33-46(68)59-32-45(67)58-31-44(66)57-24-26-77-43-30-49(71)65(54(43)76)38-19-16-35(17-20-38)18-21-47(69)64-25-22-48(64)70/h3-8,11-14,16-17,19-20,30,34,39-42,71,76H,9-10,15,18,21-29,31-33,55-56H2,1-2H3,(H,57,66)(H,58,67)(H,59,68)(H,60,73)(H,61,74)(H,62,72)(H,63,75)/t39-,40-,41-,42-/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	n/a	n/a	5	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Agonist activity at recombinant kappa opioid receptor expressed in human U2OS cells coexpressing beta arrestin/EA complex assessed as beta arrestin r...				Bioorg Med Chem Lett 22: 4173-8 (2012) Article DOI: 10.1016/j.bmcl.2012.04.040 BindingDB Entry DOI: 10.7270/Q2251K62
					More data for this Ligand-Target Pair