Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with all data for entry = 50036843   

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))	BDBM50091405 (1N-[4-cyclopropylmethyl-10-methoxy-14-oxo-(13R)-12...) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]5(CCC2=O)NC(=O)\C=C\c1ccc(Cl)cc1)ccc3OC |r| Show InChI InChI=1S/C30H31ClN2O4/c1-36-23-10-7-20-16-24-30(32-25(35)11-6-18-4-8-21(31)9-5-18)13-12-22(34)28-29(30,26(20)27(23)37-28)14-15-33(24)17-19-2-3-19/h4-11,19,24,28H,2-3,12-17H2,1H3,(H,32,35)/b11-6+/t24?,28?,29-,30?/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.460	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bristol Curated by ChEMBL					Assay Description Displacement of radioligand [3H]- DAMGO on Opioid receptor mu 1 in monkey brain membranes				J Med Chem 43: 3348-50 (2000) BindingDB Entry DOI: 10.7270/Q2BZ66R0
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50091405 (1N-[4-cyclopropylmethyl-10-methoxy-14-oxo-(13R)-12...) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]5(CCC2=O)NC(=O)\C=C\c1ccc(Cl)cc1)ccc3OC |r| Show InChI InChI=1S/C30H31ClN2O4/c1-36-23-10-7-20-16-24-30(32-25(35)11-6-18-4-8-21(31)9-5-18)13-12-22(34)28-29(30,26(20)27(23)37-28)14-15-33(24)17-19-2-3-19/h4-11,19,24,28H,2-3,12-17H2,1H3,(H,32,35)/b11-6+/t24?,28?,29-,30?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.460	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bristol Curated by ChEMBL					Assay Description Displacement of radioligand [3H]- U-69,593 on Opioid receptor kappa 1 in monkey brain membranes				J Med Chem 43: 3348-50 (2000) BindingDB Entry DOI: 10.7270/Q2BZ66R0
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50091404 (1N-[4-cyclopropylmethyl-14-oxo-(13R)-12-oxa-4-azap...) Show SMILES Clc1ccc(\C=C\C(=O)NC23CCC(=O)C4Oc5cccc6CC2N(CC2CC2)CC[C@@]34c56)cc1 |THB:17:32:10:24.30.29,20:21:10:24.30.29| Show InChI InChI=1S/C29H29ClN2O3/c30-21-9-6-18(7-10-21)8-11-25(34)31-29-13-12-22(33)27-28(29)14-15-32(17-19-4-5-19)24(29)16-20-2-1-3-23(35-27)26(20)28/h1-3,6-11,19,24,27H,4-5,12-17H2,(H,31,34)/b11-8+/t24?,27?,28-,29?/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	0.540	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bristol Curated by ChEMBL					Assay Description Displacement of radioligand [3H]- DAMGO on Opioid receptor mu 1 in monkey brain membranes range; Value ranges from (0.32-0.91)				J Med Chem 43: 3348-50 (2000) BindingDB Entry DOI: 10.7270/Q2BZ66R0
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50066535 ((2E)-3-(4-chlorophenyl)-N-[(1R,13R,17S)-4-(cyclopr...) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]5(CCC2=O)NC(=O)\C=C\c1ccc(Cl)cc1)ccc3O |r,THB:10:9:17:6.5.4| Show InChI InChI=1S/C29H29ClN2O4/c30-20-7-3-17(4-8-20)5-10-24(35)31-29-12-11-22(34)27-28(29)13-14-32(16-18-1-2-18)23(29)15-19-6-9-21(33)26(36-27)25(19)28/h3-10,18,23,27,33H,1-2,11-16H2,(H,31,35)/b10-5+/t23?,27-,28-,29+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	PubMed	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bristol Curated by ChEMBL					Assay Description Displacement of radioligand [3H]- DPDPE on Opioid receptor delta 1 in monkey brain membranes				J Med Chem 43: 3348-50 (2000) BindingDB Entry DOI: 10.7270/Q2BZ66R0
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50066535 ((2E)-3-(4-chlorophenyl)-N-[(1R,13R,17S)-4-(cyclopr...) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]5(CCC2=O)NC(=O)\C=C\c1ccc(Cl)cc1)ccc3O |r,THB:10:9:17:6.5.4| Show InChI InChI=1S/C29H29ClN2O4/c30-20-7-3-17(4-8-20)5-10-24(35)31-29-12-11-22(34)27-28(29)13-14-32(16-18-1-2-18)23(29)15-19-6-9-21(33)26(36-27)25(19)28/h3-10,18,23,27,33H,1-2,11-16H2,(H,31,35)/b10-5+/t23?,27-,28-,29+/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	PubMed	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bristol Curated by ChEMBL					Assay Description Displacement of radioligand [3H]- DAMGO on Opioid receptor mu 1 in monkey brain membranes				J Med Chem 43: 3348-50 (2000) BindingDB Entry DOI: 10.7270/Q2BZ66R0
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50066535 ((2E)-3-(4-chlorophenyl)-N-[(1R,13R,17S)-4-(cyclopr...) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]5(CCC2=O)NC(=O)\C=C\c1ccc(Cl)cc1)ccc3O |r,THB:10:9:17:6.5.4| Show InChI InChI=1S/C29H29ClN2O4/c30-20-7-3-17(4-8-20)5-10-24(35)31-29-12-11-22(34)27-28(29)13-14-32(16-18-1-2-18)23(29)15-19-6-9-21(33)26(36-27)25(19)28/h3-10,18,23,27,33H,1-2,11-16H2,(H,31,35)/b10-5+/t23?,27-,28-,29+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	PubMed	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bristol Curated by ChEMBL					Assay Description Displacement of radioligand [3H]- U-69,593 on Opioid receptor kappa 1 in monkey brain membranes				J Med Chem 43: 3348-50 (2000) BindingDB Entry DOI: 10.7270/Q2BZ66R0
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50091405 (1N-[4-cyclopropylmethyl-10-methoxy-14-oxo-(13R)-12...) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]5(CCC2=O)NC(=O)\C=C\c1ccc(Cl)cc1)ccc3OC |r| Show InChI InChI=1S/C30H31ClN2O4/c1-36-23-10-7-20-16-24-30(32-25(35)11-6-18-4-8-21(31)9-5-18)13-12-22(34)28-29(30,26(20)27(23)37-28)14-15-33(24)17-19-2-3-19/h4-11,19,24,28H,2-3,12-17H2,1H3,(H,32,35)/b11-6+/t24?,28?,29-,30?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	4.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bristol Curated by ChEMBL					Assay Description Displacement of radioligand [3H]- DPDPE on Opioid receptor delta 1 in monkey brain membranes				J Med Chem 43: 3348-50 (2000) BindingDB Entry DOI: 10.7270/Q2BZ66R0
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50091404 (1N-[4-cyclopropylmethyl-14-oxo-(13R)-12-oxa-4-azap...) Show SMILES Clc1ccc(\C=C\C(=O)NC23CCC(=O)C4Oc5cccc6CC2N(CC2CC2)CC[C@@]34c56)cc1 |THB:17:32:10:24.30.29,20:21:10:24.30.29| Show InChI InChI=1S/C29H29ClN2O3/c30-21-9-6-18(7-10-21)8-11-25(34)31-29-13-12-22(33)27-28(29)14-15-32(17-19-4-5-19)24(29)16-20-2-1-3-23(35-27)26(20)28/h1-3,6-11,19,24,27H,4-5,12-17H2,(H,31,34)/b11-8+/t24?,27?,28-,29?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bristol Curated by ChEMBL					Assay Description Displacement of radioligand [3H]- U-69,593 on Opioid receptor kappa 1 in monkey brain membranes range; Value ranges from (9.7-14.2)				J Med Chem 43: 3348-50 (2000) BindingDB Entry DOI: 10.7270/Q2BZ66R0
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50091404 (1N-[4-cyclopropylmethyl-14-oxo-(13R)-12-oxa-4-azap...) Show SMILES Clc1ccc(\C=C\C(=O)NC23CCC(=O)C4Oc5cccc6CC2N(CC2CC2)CC[C@@]34c56)cc1 |THB:17:32:10:24.30.29,20:21:10:24.30.29| Show InChI InChI=1S/C29H29ClN2O3/c30-21-9-6-18(7-10-21)8-11-25(34)31-29-13-12-22(33)27-28(29)14-15-32(17-19-4-5-19)24(29)16-20-2-1-3-23(35-27)26(20)28/h1-3,6-11,19,24,27H,4-5,12-17H2,(H,31,34)/b11-8+/t24?,27?,28-,29?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	PubMed	37	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bristol Curated by ChEMBL					Assay Description Displacement of radioligand [3H]- DPDPE on Opioid receptor delta 1 in monkey brain membranes range; Value ranges from (34.0-43.2)				J Med Chem 43: 3348-50 (2000) BindingDB Entry DOI: 10.7270/Q2BZ66R0
					More data for this Ligand-Target Pair