Found 44 hits Enz. Inhib. hit(s) with all data for entry = 50039421 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)) | BDBM60212
((4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-bis(o...)Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O Show InChI InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1 | PDB
NCI pathway
Reactome pathway
KEGG
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PC sid
UniChem
Similars
| DrugBank
Article
PubMed
| 0.0700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Displacement of [125I]-IBOxyA from MOR-1 expressed in CHO cells |
Bioorg Med Chem Lett 21: 4001-4 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.008
BindingDB Entry DOI: 10.7270/Q29C6ZDF |
More data for this
Ligand-Target Pair | |
Kappa-type opioid receptor
(Homo sapiens (Human)) | BDBM50346952
(CHEMBL1795712 | CHEMBL1795715)Show SMILES Oc1ccc2C[C@H]3N(CC=C)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1cccc(I)c1 |r| Show InChI InChI=1S/C26H27IN2O4/c1-2-11-29-12-10-25-21-15-6-7-19(30)22(21)33-23(25)18(8-9-26(25,32)20(29)14-15)28-24(31)16-4-3-5-17(27)13-16/h2-7,13,18,20,23,30,32H,1,8-12,14H2,(H,28,31)/t18-,20-,23+,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
| 0.0800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Displacement of [3H]-U69593 from KOR-1 expressed in CHO cells after 60 mins |
Bioorg Med Chem Lett 21: 4001-4 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.008
BindingDB Entry DOI: 10.7270/Q29C6ZDF |
More data for this
Ligand-Target Pair | |
Kappa-type opioid receptor
(Homo sapiens (Human)) | BDBM50346950
(CHEMBL485832)Show SMILES NC(N)=Nc1ccc2[nH]c3[C@@H]4Oc5c6c(C[C@H]7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O |r,wU:25.29,16.16,wD:24.26,10.10,(29.24,2.21,;28.18,1.09,;28.63,-.39,;26.68,1.44,;25.63,.32,;26.07,-1.15,;25.02,-2.26,;23.54,-1.9,;22.28,-2.76,;21.07,-1.84,;19.56,-2.11,;18.6,-3.32,;16.7,-2.72,;17.22,-1.24,;16.07,-.08,;16.57,1.37,;18.08,1.66,;17.24,3.55,;17.28,5.09,;18.63,5.82,;20.18,5.78,;19.45,7.14,;16.72,1.91,;17.37,-.05,;18.71,-.83,;19.2,.35,;19.7,1.82,;20.59,.77,;21.58,-.4,;23.11,-.44,;24.15,.67,;14.56,-.37,;14.05,-1.82,;15.05,-2.99,;14.52,-4.44,)| Show InChI InChI=1S/C27H29N5O3/c28-25(29)30-15-4-5-18-16(10-15)17-11-27(34)20-9-14-3-6-19(33)23-21(14)26(27,24(35-23)22(17)31-18)7-8-32(20)12-13-1-2-13/h3-6,10,13,20,24,31,33-34H,1-2,7-9,11-12H2,(H4,28,29,30)/t20-,24+,26+,27-/m1/s1 | PDB
Reactome pathway
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PC cid
PC sid
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| Article
PubMed
| 0.150 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Displacement of [125I]-IBNtxA from KOR-1 expressed in CHO cells |
Bioorg Med Chem Lett 21: 4001-4 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.008
BindingDB Entry DOI: 10.7270/Q29C6ZDF |
More data for this
Ligand-Target Pair | |
Kappa-type opioid receptor
(Homo sapiens (Human)) | BDBM50346950
(CHEMBL485832)Show SMILES NC(N)=Nc1ccc2[nH]c3[C@@H]4Oc5c6c(C[C@H]7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O |r,wU:25.29,16.16,wD:24.26,10.10,(29.24,2.21,;28.18,1.09,;28.63,-.39,;26.68,1.44,;25.63,.32,;26.07,-1.15,;25.02,-2.26,;23.54,-1.9,;22.28,-2.76,;21.07,-1.84,;19.56,-2.11,;18.6,-3.32,;16.7,-2.72,;17.22,-1.24,;16.07,-.08,;16.57,1.37,;18.08,1.66,;17.24,3.55,;17.28,5.09,;18.63,5.82,;20.18,5.78,;19.45,7.14,;16.72,1.91,;17.37,-.05,;18.71,-.83,;19.2,.35,;19.7,1.82,;20.59,.77,;21.58,-.4,;23.11,-.44,;24.15,.67,;14.56,-.37,;14.05,-1.82,;15.05,-2.99,;14.52,-4.44,)| Show InChI InChI=1S/C27H29N5O3/c28-25(29)30-15-4-5-18-16(10-15)17-11-27(34)20-9-14-3-6-19(33)23-21(14)26(27,24(35-23)22(17)31-18)7-8-32(20)12-13-1-2-13/h3-6,10,13,20,24,31,33-34H,1-2,7-9,11-12H2,(H4,28,29,30)/t20-,24+,26+,27-/m1/s1 | PDB
Reactome pathway
KEGG
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antibodypedia
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.190 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Displacement of [125I]-IBNalA from KOR-1 expressed in CHO cells |
Bioorg Med Chem Lett 21: 4001-4 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.008
BindingDB Entry DOI: 10.7270/Q29C6ZDF |
More data for this
Ligand-Target Pair | |
Kappa-type opioid receptor
(Homo sapiens (Human)) | BDBM82551
(C18130 | CAS_105618-26-6 | NOR-BNI (HCI)2 | NORBNI)Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2[C@@H]4Oc6c7c(C[C@H]8N(CC9CC9)CC[C@@]47[C@@]8(O)Cc2c1C[C@@]35O)ccc6O |r| Show InChI InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/t27-,28-,35+,36+,37+,38+,39-,40-/m1/s1 | PDB
Reactome pathway
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PubMed
| 0.190 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Displacement of [125I]-IBNalA from KOR-1 expressed in CHO cells |
Bioorg Med Chem Lett 21: 4001-4 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.008
BindingDB Entry DOI: 10.7270/Q29C6ZDF |
More data for this
Ligand-Target Pair | |
Kappa-type opioid receptor
(Homo sapiens (Human)) | BDBM50346951
(CHEMBL1795711 | CHEMBL1795714)Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1cccc(I)c1 |r| Show InChI InChI=1S/C27H29IN2O4/c28-18-3-1-2-17(12-18)25(32)29-19-8-9-27(33)21-13-16-6-7-20(31)23-22(16)26(27,24(19)34-23)10-11-30(21)14-15-4-5-15/h1-3,6-7,12,15,19,21,24,31,33H,4-5,8-11,13-14H2,(H,29,32)/t19-,21-,24+,26+,27-/m1/s1 | PDB
Reactome pathway
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antibodypedia
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| 0.230 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Displacement of [3H]-U69593 from KOR-1 expressed in CHO cells after 60 mins |
Bioorg Med Chem Lett 21: 4001-4 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.008
BindingDB Entry DOI: 10.7270/Q29C6ZDF |
More data for this
Ligand-Target Pair | |
Kappa-type opioid receptor
(Homo sapiens (Human)) | BDBM82551
(C18130 | CAS_105618-26-6 | NOR-BNI (HCI)2 | NORBNI)Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2[C@@H]4Oc6c7c(C[C@H]8N(CC9CC9)CC[C@@]47[C@@]8(O)Cc2c1C[C@@]35O)ccc6O |r| Show InChI InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/t27-,28-,35+,36+,37+,38+,39-,40-/m1/s1 | PDB
Reactome pathway
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| Article
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| 0.230 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Displacement of [125I]-IBNtxA from KOR-1 expressed in CHO cells |
Bioorg Med Chem Lett 21: 4001-4 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.008
BindingDB Entry DOI: 10.7270/Q29C6ZDF |
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
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PubMed
| 0.450 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Displacement of [125I]-IBNalA from MOR-1 expressed in CHO cells |
Bioorg Med Chem Lett 21: 4001-4 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.008
BindingDB Entry DOI: 10.7270/Q29C6ZDF |
More data for this
Ligand-Target Pair | |
Delta-type opioid receptor
(Homo sapiens (Human)) | BDBM21864
((21R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazahep...)Show SMILES [H][C@@]12Cc3ccc(O)c4OC5c6[nH]c7ccccc7c6CC1(O)C5(CCN2CC1CC1)c34 |THB:27:26:21:31.2.3| Show InChI InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/t20-,24?,25?,26?/m0/s1 | PDB
Reactome pathway
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PC cid
PC sid
UniChem
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| Article
PubMed
| 0.460 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Displacement of [125I]-IBNtxA from DOR-1 expressed in CHO cells |
Bioorg Med Chem Lett 21: 4001-4 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.008
BindingDB Entry DOI: 10.7270/Q29C6ZDF |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM50326673
((levallorphan)17-allyl-(1R,9R)-17-azatetracyclo[7....)Show SMILES Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC=C)c2c1 |r| Show InChI InChI=1S/C19H25NO/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19/h2,6-7,13,16,18,21H,1,3-5,8-12H2/t16-,18+,19+/m0/s1 | PDB
NCI pathway
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CHEMBL
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| DrugBank
Article
PubMed
| 0.480 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Displacement of [125I]-IBOxyA from MOR-1 expressed in CHO cells |
Bioorg Med Chem Lett 21: 4001-4 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.008
BindingDB Entry DOI: 10.7270/Q29C6ZDF |
More data for this
Ligand-Target Pair | |
Delta-type opioid receptor
(Homo sapiens (Human)) | BDBM21864
((21R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazahep...)Show SMILES [H][C@@]12Cc3ccc(O)c4OC5c6[nH]c7ccccc7c6CC1(O)C5(CCN2CC1CC1)c34 |THB:27:26:21:31.2.3| Show InChI InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/t20-,24?,25?,26?/m0/s1 | PDB
Reactome pathway
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PC cid
PC sid
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| Article
PubMed
| 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Displacement of [125I]-IBNalA from DOR-1 expressed in CHO cells |
Bioorg Med Chem Lett 21: 4001-4 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.008
BindingDB Entry DOI: 10.7270/Q29C6ZDF |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM50000788
((morphine)4-methyl-(1S,5R,13R,14S,17R)-12-oxa-4-az...)Show SMILES Oc1ccc2C[C@H]3N(CC=C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O |r| Show InChI InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1 | PDB
NCI pathway
Reactome pathway
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UniChem
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Similars
| DrugBank
Article
PubMed
| 0.570 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Displacement of [125I]-IBOxyA from MOR-1 expressed in CHO cells |
Bioorg Med Chem Lett 21: 4001-4 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.008
BindingDB Entry DOI: 10.7270/Q29C6ZDF |
More data for this
Ligand-Target Pair | |
Delta-type opioid receptor
(Homo sapiens (Human)) | BDBM50346951
(CHEMBL1795711 | CHEMBL1795714)Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1cccc(I)c1 |r| Show InChI InChI=1S/C27H29IN2O4/c28-18-3-1-2-17(12-18)25(32)29-19-8-9-27(33)21-13-16-6-7-20(31)23-22(16)26(27,24(19)34-23)10-11-30(21)14-15-4-5-15/h1-3,6-7,12,15,19,21,24,31,33H,4-5,8-11,13-14H2,(H,29,32)/t19-,21-,24+,26+,27-/m1/s1 | PDB
Reactome pathway
KEGG
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B.MOAD
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antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.580 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Displacement of [3H]-DPDPE from DOR-1 expressed in CHO cells after 60 mins |
Bioorg Med Chem Lett 21: 4001-4 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.008
BindingDB Entry DOI: 10.7270/Q29C6ZDF |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM50346952
(CHEMBL1795712 | CHEMBL1795715)Show SMILES Oc1ccc2C[C@H]3N(CC=C)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1cccc(I)c1 |r| Show InChI InChI=1S/C26H27IN2O4/c1-2-11-29-12-10-25-21-15-6-7-19(30)22(21)33-23(25)18(8-9-26(25,32)20(29)14-15)28-24(31)16-4-3-5-17(27)13-16/h2-7,13,18,20,23,30,32H,1,8-12,14H2,(H,28,31)/t18-,20-,23+,25+,26-/m1/s1 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
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antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Displacement of [3H]-DAMGO from MOR-1 expressed in CHO cells after 150 mins |
Bioorg Med Chem Lett 21: 4001-4 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.008
BindingDB Entry DOI: 10.7270/Q29C6ZDF |
More data for this
Ligand-Target Pair | |
Kappa-type opioid receptor
(Homo sapiens (Human)) | BDBM50000296
(CHEMBL441765 | CHEMBL482811 | U-50488H | US1149237...)Show SMILES CN([C@@H]1CCCC[C@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r| Show InChI InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m1/s1 | PDB
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| 0.730 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Displacement of [125I]-IBNtxA from KOR-1 expressed in CHO cells |
Bioorg Med Chem Lett 21: 4001-4 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.008
BindingDB Entry DOI: 10.7270/Q29C6ZDF |
More data for this
Ligand-Target Pair | |
Kappa-type opioid receptor
(Homo sapiens (Human)) | BDBM50000296
(CHEMBL441765 | CHEMBL482811 | U-50488H | US1149237...)Show SMILES CN([C@@H]1CCCC[C@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r| Show InChI InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m1/s1 | PDB
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| 0.950 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Displacement of [125I]-IBNalA from KOR-1 expressed in CHO cells |
Bioorg Med Chem Lett 21: 4001-4 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.008
BindingDB Entry DOI: 10.7270/Q29C6ZDF |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM50346948
(CHEMBL1795717 | CTAP-NH2)Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H]1NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CSSC1(C)C)NC(=O)[C@H](N)Cc1ccccc1)[C@@H](C)O)C(N)=O |r,wU:52.62,62.66,7.6,1.1,71.77,26.26,wD:3.3,11.75,15.15,40.42,(15.53,-44.79,;14.2,-44.02,;12.86,-44.79,;14.2,-42.47,;12.86,-41.71,;11.53,-42.47,;11.53,-44.02,;10.19,-41.71,;8.86,-42.47,;7.52,-41.71,;7.52,-40.16,;6.19,-42.47,;4.85,-41.71,;3.52,-42.47,;3.52,-44.02,;2.18,-41.71,;.85,-42.47,;-.49,-41.71,;-1.82,-42.47,;-3.16,-41.71,;-4.49,-42.47,;-5.82,-41.71,;-4.49,-44.02,;2.18,-40.16,;.85,-39.4,;-.49,-40.16,;.85,-37.85,;-.49,-37.09,;-1.82,-37.85,;-1.98,-39.4,;-3.49,-39.72,;-4.26,-38.38,;-5.76,-38.06,;-6.24,-36.61,;-5.2,-35.46,;-3.7,-35.78,;-3.23,-37.24,;2.18,-37.09,;2.18,-35.54,;.85,-34.77,;3.52,-34.77,;3.52,-33.23,;2.18,-32.46,;2.19,-30.92,;.85,-30.15,;-.48,-30.92,;-1.81,-30.15,;-.47,-32.47,;.86,-33.23,;4.85,-35.54,;6.19,-34.77,;6.19,-33.23,;7.52,-35.54,;7.52,-37.09,;8.86,-37.85,;8.86,-39.4,;10.19,-40.16,;10.95,-38.82,;11.66,-40.17,;8.86,-34.77,;10.19,-35.54,;10.19,-37.09,;11.53,-34.77,;12.86,-35.54,;11.53,-33.23,;12.86,-32.46,;14.19,-33.24,;15.52,-32.47,;15.52,-30.93,;14.18,-30.16,;12.86,-30.93,;6.19,-44.02,;7.52,-44.79,;4.85,-44.79,;15.53,-41.71,;16.87,-42.47,;15.53,-40.16,)| Show InChI InChI=1S/C51H69N13O11S2/c1-26(65)39(42(53)68)62-49(75)41-51(3,4)77-76-25-38(61-43(69)33(52)21-28-11-6-5-7-12-28)47(73)59-36(22-29-16-18-31(67)19-17-29)45(71)60-37(23-30-24-57-34-14-9-8-13-32(30)34)46(72)58-35(15-10-20-56-50(54)55)44(70)63-40(27(2)66)48(74)64-41/h5-9,11-14,16-19,24,26-27,33,35-41,57,65-67H,10,15,20-23,25,52H2,1-4H3,(H2,53,68)(H,58,72)(H,59,73)(H,60,71)(H,61,69)(H,62,75)(H,63,70)(H,64,74)(H4,54,55,56)/t26-,27-,33-,35+,36+,37-,38+,39+,40+,41-/m1/s1 | PDB
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| 1.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Displacement of [125I]-IBOxyA from MOR-1 expressed in CHO cells |
Bioorg Med Chem Lett 21: 4001-4 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.008
BindingDB Entry DOI: 10.7270/Q29C6ZDF |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM60212
((4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-bis(o...)Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O Show InChI InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1 | PDB
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| DrugBank
Article
PubMed
| 1.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Displacement of [125I]-IBNtxA from MOR-1 expressed in CHO cells |
Bioorg Med Chem Lett 21: 4001-4 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.008
BindingDB Entry DOI: 10.7270/Q29C6ZDF |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM50326673
((levallorphan)17-allyl-(1R,9R)-17-azatetracyclo[7....)Show SMILES Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC=C)c2c1 |r| Show InChI InChI=1S/C19H25NO/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19/h2,6-7,13,16,18,21H,1,3-5,8-12H2/t16-,18+,19+/m0/s1 | PDB
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| DrugBank
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PubMed
| 1.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Displacement of [125I]-IBNtxA from MOR-1 expressed in CHO cells |
Bioorg Med Chem Lett 21: 4001-4 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.008
BindingDB Entry DOI: 10.7270/Q29C6ZDF |
More data for this
Ligand-Target Pair | |
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
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| 1.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Displacement of [125I]-IBNtxA from DOR-1 expressed in CHO cells |
Bioorg Med Chem Lett 21: 4001-4 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.008
BindingDB Entry DOI: 10.7270/Q29C6ZDF |
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
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| 1.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Displacement of [125I]-IBOxyA from MOR-1 expressed in CHO cells |
Bioorg Med Chem Lett 21: 4001-4 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.008
BindingDB Entry DOI: 10.7270/Q29C6ZDF |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM50326673
((levallorphan)17-allyl-(1R,9R)-17-azatetracyclo[7....)Show SMILES Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC=C)c2c1 |r| Show InChI InChI=1S/C19H25NO/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19/h2,6-7,13,16,18,21H,1,3-5,8-12H2/t16-,18+,19+/m0/s1 | PDB
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| DrugBank
Article
PubMed
| 1.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Displacement of [125I]-IBNalA from MOR-1 expressed in CHO cells |
Bioorg Med Chem Lett 21: 4001-4 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.008
BindingDB Entry DOI: 10.7270/Q29C6ZDF |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM50346953
(CHEMBL1795713 | CHEMBL1795716)Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CC[C@H]4NC(=O)c1cccc(I)c1)ccc5O |r| Show InChI InChI=1S/C24H25IN2O4/c1-27-10-9-23-19-13-5-6-17(28)20(19)31-21(23)16(7-8-24(23,30)18(27)12-13)26-22(29)14-3-2-4-15(25)11-14/h2-6,11,16,18,21,28,30H,7-10,12H2,1H3,(H,26,29)/t16-,18-,21+,23+,24-/m1/s1 | PDB
NCI pathway
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| CHEMBL
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UniChem
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PubMed
| 1.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Displacement of [3H]-DAMGO from MOR-1 expressed in CHO cells after 150 mins |
Bioorg Med Chem Lett 21: 4001-4 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.008
BindingDB Entry DOI: 10.7270/Q29C6ZDF |
More data for this
Ligand-Target Pair | |
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
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| CHEMBL
PC cid
PC sid
UniChem
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PubMed
| 1.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Displacement of [125I]-IBNalA from DOR-1 expressed in CHO cells |
Bioorg Med Chem Lett 21: 4001-4 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.008
BindingDB Entry DOI: 10.7270/Q29C6ZDF |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM50000092
((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...)Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O |r,c:16,TLB:13:12:8.9.10:3.2.1| Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1 | PDB
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PDB
Article
PubMed
| 1.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Displacement of [125I]-IBOxyA from MOR-1 expressed in CHO cells |
Bioorg Med Chem Lett 21: 4001-4 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.008
BindingDB Entry DOI: 10.7270/Q29C6ZDF |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM50000788
((morphine)4-methyl-(1S,5R,13R,14S,17R)-12-oxa-4-az...)Show SMILES Oc1ccc2C[C@H]3N(CC=C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O |r| Show InChI InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1 | PDB
NCI pathway
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| DrugBank
Article
PubMed
| 2.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Displacement of [125I]-IBNalA from MOR-1 expressed in CHO cells |
Bioorg Med Chem Lett 21: 4001-4 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.008
BindingDB Entry DOI: 10.7270/Q29C6ZDF |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM50346948
(CHEMBL1795717 | CTAP-NH2)Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H]1NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CSSC1(C)C)NC(=O)[C@H](N)Cc1ccccc1)[C@@H](C)O)C(N)=O |r,wU:52.62,62.66,7.6,1.1,71.77,26.26,wD:3.3,11.75,15.15,40.42,(15.53,-44.79,;14.2,-44.02,;12.86,-44.79,;14.2,-42.47,;12.86,-41.71,;11.53,-42.47,;11.53,-44.02,;10.19,-41.71,;8.86,-42.47,;7.52,-41.71,;7.52,-40.16,;6.19,-42.47,;4.85,-41.71,;3.52,-42.47,;3.52,-44.02,;2.18,-41.71,;.85,-42.47,;-.49,-41.71,;-1.82,-42.47,;-3.16,-41.71,;-4.49,-42.47,;-5.82,-41.71,;-4.49,-44.02,;2.18,-40.16,;.85,-39.4,;-.49,-40.16,;.85,-37.85,;-.49,-37.09,;-1.82,-37.85,;-1.98,-39.4,;-3.49,-39.72,;-4.26,-38.38,;-5.76,-38.06,;-6.24,-36.61,;-5.2,-35.46,;-3.7,-35.78,;-3.23,-37.24,;2.18,-37.09,;2.18,-35.54,;.85,-34.77,;3.52,-34.77,;3.52,-33.23,;2.18,-32.46,;2.19,-30.92,;.85,-30.15,;-.48,-30.92,;-1.81,-30.15,;-.47,-32.47,;.86,-33.23,;4.85,-35.54,;6.19,-34.77,;6.19,-33.23,;7.52,-35.54,;7.52,-37.09,;8.86,-37.85,;8.86,-39.4,;10.19,-40.16,;10.95,-38.82,;11.66,-40.17,;8.86,-34.77,;10.19,-35.54,;10.19,-37.09,;11.53,-34.77,;12.86,-35.54,;11.53,-33.23,;12.86,-32.46,;14.19,-33.24,;15.52,-32.47,;15.52,-30.93,;14.18,-30.16,;12.86,-30.93,;6.19,-44.02,;7.52,-44.79,;4.85,-44.79,;15.53,-41.71,;16.87,-42.47,;15.53,-40.16,)| Show InChI InChI=1S/C51H69N13O11S2/c1-26(65)39(42(53)68)62-49(75)41-51(3,4)77-76-25-38(61-43(69)33(52)21-28-11-6-5-7-12-28)47(73)59-36(22-29-16-18-31(67)19-17-29)45(71)60-37(23-30-24-57-34-14-9-8-13-32(30)34)46(72)58-35(15-10-20-56-50(54)55)44(70)63-40(27(2)66)48(74)64-41/h5-9,11-14,16-19,24,26-27,33,35-41,57,65-67H,10,15,20-23,25,52H2,1-4H3,(H2,53,68)(H,58,72)(H,59,73)(H,60,71)(H,61,69)(H,62,75)(H,63,70)(H,64,74)(H4,54,55,56)/t26-,27-,33-,35+,36+,37-,38+,39+,40+,41-/m1/s1 | PDB
NCI pathway
Reactome pathway
KEGG
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B.MOAD
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| 2.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Displacement of [125I]-IBNtxA from MOR-1 expressed in CHO cells |
Bioorg Med Chem Lett 21: 4001-4 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.008
BindingDB Entry DOI: 10.7270/Q29C6ZDF |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM50346951
(CHEMBL1795711 | CHEMBL1795714)Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1cccc(I)c1 |r| Show InChI InChI=1S/C27H29IN2O4/c28-18-3-1-2-17(12-18)25(32)29-19-8-9-27(33)21-13-16-6-7-20(31)23-22(16)26(27,24(19)34-23)10-11-30(21)14-15-4-5-15/h1-3,6-7,12,15,19,21,24,31,33H,4-5,8-11,13-14H2,(H,29,32)/t19-,21-,24+,26+,27-/m1/s1 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Displacement of [3H]-DAMGO from MOR-1 expressed in CHO cells after 150 mins |
Bioorg Med Chem Lett 21: 4001-4 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.008
BindingDB Entry DOI: 10.7270/Q29C6ZDF |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM50000092
((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...)Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O |r,c:16,TLB:13:12:8.9.10:3.2.1| Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1 | PDB
NCI pathway
Reactome pathway
KEGG
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CHEMBL
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PDB
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| DrugBank
PDB
Article
PubMed
| 2.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Displacement of [125I]-IBNalA from MOR-1 expressed in CHO cells |
Bioorg Med Chem Lett 21: 4001-4 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.008
BindingDB Entry DOI: 10.7270/Q29C6ZDF |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Delta-type opioid receptor
(Homo sapiens (Human)) | BDBM50346952
(CHEMBL1795712 | CHEMBL1795715)Show SMILES Oc1ccc2C[C@H]3N(CC=C)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1cccc(I)c1 |r| Show InChI InChI=1S/C26H27IN2O4/c1-2-11-29-12-10-25-21-15-6-7-19(30)22(21)33-23(25)18(8-9-26(25,32)20(29)14-15)28-24(31)16-4-3-5-17(27)13-16/h2-7,13,18,20,23,30,32H,1,8-12,14H2,(H,28,31)/t18-,20-,23+,25+,26-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
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AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Displacement of [3H]-DPDPE from DOR-1 expressed in CHO cells after 60 mins |
Bioorg Med Chem Lett 21: 4001-4 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.008
BindingDB Entry DOI: 10.7270/Q29C6ZDF |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM60212
((4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-bis(o...)Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O Show InChI InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1 | PDB
NCI pathway
Reactome pathway
KEGG
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B.MOAD
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antibodypedia
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| Purchase
DrugBank
MCE
KEGG
PC cid
PC sid
UniChem
Similars
| DrugBank
Article
PubMed
| 2.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Displacement of [125I]-IBNalA from MOR-1 expressed in CHO cells |
Bioorg Med Chem Lett 21: 4001-4 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.008
BindingDB Entry DOI: 10.7270/Q29C6ZDF |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM50346948
(CHEMBL1795717 | CTAP-NH2)Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H]1NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CSSC1(C)C)NC(=O)[C@H](N)Cc1ccccc1)[C@@H](C)O)C(N)=O |r,wU:52.62,62.66,7.6,1.1,71.77,26.26,wD:3.3,11.75,15.15,40.42,(15.53,-44.79,;14.2,-44.02,;12.86,-44.79,;14.2,-42.47,;12.86,-41.71,;11.53,-42.47,;11.53,-44.02,;10.19,-41.71,;8.86,-42.47,;7.52,-41.71,;7.52,-40.16,;6.19,-42.47,;4.85,-41.71,;3.52,-42.47,;3.52,-44.02,;2.18,-41.71,;.85,-42.47,;-.49,-41.71,;-1.82,-42.47,;-3.16,-41.71,;-4.49,-42.47,;-5.82,-41.71,;-4.49,-44.02,;2.18,-40.16,;.85,-39.4,;-.49,-40.16,;.85,-37.85,;-.49,-37.09,;-1.82,-37.85,;-1.98,-39.4,;-3.49,-39.72,;-4.26,-38.38,;-5.76,-38.06,;-6.24,-36.61,;-5.2,-35.46,;-3.7,-35.78,;-3.23,-37.24,;2.18,-37.09,;2.18,-35.54,;.85,-34.77,;3.52,-34.77,;3.52,-33.23,;2.18,-32.46,;2.19,-30.92,;.85,-30.15,;-.48,-30.92,;-1.81,-30.15,;-.47,-32.47,;.86,-33.23,;4.85,-35.54,;6.19,-34.77,;6.19,-33.23,;7.52,-35.54,;7.52,-37.09,;8.86,-37.85,;8.86,-39.4,;10.19,-40.16,;10.95,-38.82,;11.66,-40.17,;8.86,-34.77,;10.19,-35.54,;10.19,-37.09,;11.53,-34.77,;12.86,-35.54,;11.53,-33.23,;12.86,-32.46,;14.19,-33.24,;15.52,-32.47,;15.52,-30.93,;14.18,-30.16,;12.86,-30.93,;6.19,-44.02,;7.52,-44.79,;4.85,-44.79,;15.53,-41.71,;16.87,-42.47,;15.53,-40.16,)| Show InChI InChI=1S/C51H69N13O11S2/c1-26(65)39(42(53)68)62-49(75)41-51(3,4)77-76-25-38(61-43(69)33(52)21-28-11-6-5-7-12-28)47(73)59-36(22-29-16-18-31(67)19-17-29)45(71)60-37(23-30-24-57-34-14-9-8-13-32(30)34)46(72)58-35(15-10-20-56-50(54)55)44(70)63-40(27(2)66)48(74)64-41/h5-9,11-14,16-19,24,26-27,33,35-41,57,65-67H,10,15,20-23,25,52H2,1-4H3,(H2,53,68)(H,58,72)(H,59,73)(H,60,71)(H,61,69)(H,62,75)(H,63,70)(H,64,74)(H4,54,55,56)/t26-,27-,33-,35+,36+,37-,38+,39+,40+,41-/m1/s1 | PDB
NCI pathway
Reactome pathway
KEGG
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| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Displacement of [125I]-IBNalA from MOR-1 expressed in CHO cells |
Bioorg Med Chem Lett 21: 4001-4 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.008
BindingDB Entry DOI: 10.7270/Q29C6ZDF |
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
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CHEMBL
MCE
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UniChem
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PubMed
| 3.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Displacement of [125I]-IBNtxA from MOR-1 expressed in CHO cells |
Bioorg Med Chem Lett 21: 4001-4 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.008
BindingDB Entry DOI: 10.7270/Q29C6ZDF |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM50000788
((morphine)4-methyl-(1S,5R,13R,14S,17R)-12-oxa-4-az...)Show SMILES Oc1ccc2C[C@H]3N(CC=C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O |r| Show InChI InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
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antibodypedia
GoogleScholar
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| Purchase
DrugBank
MCE
KEGG
PC cid
PC sid
UniChem
Patents
Similars
| DrugBank
Article
PubMed
| 4.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Displacement of [125I]-IBNtxA from MOR-1 expressed in CHO cells |
Bioorg Med Chem Lett 21: 4001-4 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.008
BindingDB Entry DOI: 10.7270/Q29C6ZDF |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM50000092
((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...)Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O |r,c:16,TLB:13:12:8.9.10:3.2.1| Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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| Purchase
CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
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| DrugBank
PDB
Article
PubMed
| 4.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Displacement of [125I]-IBNtxA from MOR-1 expressed in CHO cells |
Bioorg Med Chem Lett 21: 4001-4 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.008
BindingDB Entry DOI: 10.7270/Q29C6ZDF |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Kappa-type opioid receptor
(Homo sapiens (Human)) | BDBM50346953
(CHEMBL1795713 | CHEMBL1795716)Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CC[C@H]4NC(=O)c1cccc(I)c1)ccc5O |r| Show InChI InChI=1S/C24H25IN2O4/c1-27-10-9-23-19-13-5-6-17(28)20(19)31-21(23)16(7-8-24(23,30)18(27)12-13)26-22(29)14-3-2-4-15(25)11-14/h2-6,11,16,18,21,28,30H,7-10,12H2,1H3,(H,26,29)/t16-,18-,21+,23+,24-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 9 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Displacement of [3H]-U69593 from KOR-1 expressed in CHO cells after 60 mins |
Bioorg Med Chem Lett 21: 4001-4 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.008
BindingDB Entry DOI: 10.7270/Q29C6ZDF |
More data for this
Ligand-Target Pair | |
Delta-type opioid receptor
(Homo sapiens (Human)) | BDBM50346953
(CHEMBL1795713 | CHEMBL1795716)Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CC[C@H]4NC(=O)c1cccc(I)c1)ccc5O |r| Show InChI InChI=1S/C24H25IN2O4/c1-27-10-9-23-19-13-5-6-17(28)20(19)31-21(23)16(7-8-24(23,30)18(27)12-13)26-22(29)14-3-2-4-15(25)11-14/h2-6,11,16,18,21,28,30H,7-10,12H2,1H3,(H,26,29)/t16-,18-,21+,23+,24-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 71 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Displacement of [3H]-DPDPE from DOR-1 expressed in CHO cells after 60 mins |
Bioorg Med Chem Lett 21: 4001-4 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.008
BindingDB Entry DOI: 10.7270/Q29C6ZDF |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM50346951
(CHEMBL1795711 | CHEMBL1795714)Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1cccc(I)c1 |r| Show InChI InChI=1S/C27H29IN2O4/c28-18-3-1-2-17(12-18)25(32)29-19-8-9-27(33)21-13-16-6-7-20(31)23-22(16)26(27,24(19)34-23)10-11-30(21)14-15-4-5-15/h1-3,6-7,12,15,19,21,24,31,33H,4-5,8-11,13-14H2,(H,29,32)/t19-,21-,24+,26+,27-/m1/s1 | PDB
NCI pathway
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 | 0.110 | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Binding affinity to MOR-1 expressed in CHO cells after 90 mins |
Bioorg Med Chem Lett 21: 4001-4 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.008
BindingDB Entry DOI: 10.7270/Q29C6ZDF |
More data for this
Ligand-Target Pair | |
Delta-type opioid receptor
(Homo sapiens (Human)) | BDBM50346952
(CHEMBL1795712 | CHEMBL1795715)Show SMILES Oc1ccc2C[C@H]3N(CC=C)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1cccc(I)c1 |r| Show InChI InChI=1S/C26H27IN2O4/c1-2-11-29-12-10-25-21-15-6-7-19(30)22(21)33-23(25)18(8-9-26(25,32)20(29)14-15)28-24(31)16-4-3-5-17(27)13-16/h2-7,13,18,20,23,30,32H,1,8-12,14H2,(H,28,31)/t18-,20-,23+,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 | 2.5 | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Binding affinity to DOR-1 expressed in CHO cells after 90 mins |
Bioorg Med Chem Lett 21: 4001-4 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.008
BindingDB Entry DOI: 10.7270/Q29C6ZDF |
More data for this
Ligand-Target Pair | |
Delta-type opioid receptor
(Homo sapiens (Human)) | BDBM50346951
(CHEMBL1795711 | CHEMBL1795714)Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1cccc(I)c1 |r| Show InChI InChI=1S/C27H29IN2O4/c28-18-3-1-2-17(12-18)25(32)29-19-8-9-27(33)21-13-16-6-7-20(31)23-22(16)26(27,24(19)34-23)10-11-30(21)14-15-4-5-15/h1-3,6-7,12,15,19,21,24,31,33H,4-5,8-11,13-14H2,(H,29,32)/t19-,21-,24+,26+,27-/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 | 0.240 | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Binding affinity to DOR-1 expressed in CHO cells after 90 mins |
Bioorg Med Chem Lett 21: 4001-4 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.008
BindingDB Entry DOI: 10.7270/Q29C6ZDF |
More data for this
Ligand-Target Pair | |
Kappa-type opioid receptor
(Homo sapiens (Human)) | BDBM50346952
(CHEMBL1795712 | CHEMBL1795715)Show SMILES Oc1ccc2C[C@H]3N(CC=C)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1cccc(I)c1 |r| Show InChI InChI=1S/C26H27IN2O4/c1-2-11-29-12-10-25-21-15-6-7-19(30)22(21)33-23(25)18(8-9-26(25,32)20(29)14-15)28-24(31)16-4-3-5-17(27)13-16/h2-7,13,18,20,23,30,32H,1,8-12,14H2,(H,28,31)/t18-,20-,23+,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 | 0.0500 | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Binding affinity to KOR-1 expressed in CHO cells after 90 mins |
Bioorg Med Chem Lett 21: 4001-4 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.008
BindingDB Entry DOI: 10.7270/Q29C6ZDF |
More data for this
Ligand-Target Pair | |
Kappa-type opioid receptor
(Homo sapiens (Human)) | BDBM50346951
(CHEMBL1795711 | CHEMBL1795714)Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1cccc(I)c1 |r| Show InChI InChI=1S/C27H29IN2O4/c28-18-3-1-2-17(12-18)25(32)29-19-8-9-27(33)21-13-16-6-7-20(31)23-22(16)26(27,24(19)34-23)10-11-30(21)14-15-4-5-15/h1-3,6-7,12,15,19,21,24,31,33H,4-5,8-11,13-14H2,(H,29,32)/t19-,21-,24+,26+,27-/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 | 0.0270 | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Binding affinity to KOR-1 expressed in CHO cells after 90 mins |
Bioorg Med Chem Lett 21: 4001-4 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.008
BindingDB Entry DOI: 10.7270/Q29C6ZDF |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM50346953
(CHEMBL1795713 | CHEMBL1795716)Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CC[C@H]4NC(=O)c1cccc(I)c1)ccc5O |r| Show InChI InChI=1S/C24H25IN2O4/c1-27-10-9-23-19-13-5-6-17(28)20(19)31-21(23)16(7-8-24(23,30)18(27)12-13)26-22(29)14-3-2-4-15(25)11-14/h2-6,11,16,18,21,28,30H,7-10,12H2,1H3,(H,26,29)/t16-,18-,21+,23+,24-/m1/s1 | PDB
NCI pathway
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 | 0.0800 | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Binding affinity to MOR-1 expressed in CHO cells after 90 mins |
Bioorg Med Chem Lett 21: 4001-4 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.008
BindingDB Entry DOI: 10.7270/Q29C6ZDF |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Homo sapiens (Human)) | BDBM50346952
(CHEMBL1795712 | CHEMBL1795715)Show SMILES Oc1ccc2C[C@H]3N(CC=C)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1cccc(I)c1 |r| Show InChI InChI=1S/C26H27IN2O4/c1-2-11-29-12-10-25-21-15-6-7-19(30)22(21)33-23(25)18(8-9-26(25,32)20(29)14-15)28-24(31)16-4-3-5-17(27)13-16/h2-7,13,18,20,23,30,32H,1,8-12,14H2,(H,28,31)/t18-,20-,23+,25+,26-/m1/s1 | PDB
NCI pathway
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 | 0.220 | n/a | n/a | n/a | n/a | n/a |
Memorial Sloan-Kettering Cancer Center
Curated by ChEMBL
| Assay Description
Binding affinity to MOR-1 expressed in CHO cells after 90 mins |
Bioorg Med Chem Lett 21: 4001-4 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.008
BindingDB Entry DOI: 10.7270/Q29C6ZDF |
More data for this
Ligand-Target Pair | |
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