Found 25 hits Enz. Inhib. hit(s) with all data for assayid = 4 entry = 50043296 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 |
|---|
Orexin/Hypocretin receptor type 1
(Homo sapiens (Human)) | BDBM50417257
(SB-649868)Show SMILES Cc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c2cccc3occc23)c(s1)-c1ccc(F)cc1 |r| Show InChI InChI=1S/C26H24FN3O3S/c1-16-29-23(24(34-16)17-8-10-18(27)11-9-17)26(32)30-13-3-2-5-19(30)15-28-25(31)21-6-4-7-22-20(21)12-14-33-22/h4,6-12,14,19H,2-3,5,13,15H2,1H3,(H,28,31)/t19-/m0/s1 | PDB
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PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Janssen Research& Development
Curated by ChEMBL
| Assay Description
Binding affinity to orexin receptor 1 (unknown origin) |
Bioorg Med Chem Lett 23: 4761-9 (2013)
Article DOI: 10.1016/j.bmcl.2013.06.057
BindingDB Entry DOI: 10.7270/Q25140NJ |
More data for this
Ligand-Target Pair | |
Orexin/Hypocretin receptor type 1
(Homo sapiens (Human)) | BDBM50438824
(CHEMBL2413365)Show SMILES C[C@H]1[C@H](COc2nccc3ccccc23)CCCN1C(=O)c1cc(C)ccc1-n1nccn1 |r| Show InChI InChI=1S/C26H27N5O2/c1-18-9-10-24(31-28-13-14-29-31)23(16-18)26(32)30-15-5-7-21(19(30)2)17-33-25-22-8-4-3-6-20(22)11-12-27-25/h3-4,6,8-14,16,19,21H,5,7,15,17H2,1-2H3/t19-,21-/m0/s1 | PDB
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PubMed
| 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Janssen Research& Development
Curated by ChEMBL
| Assay Description
Binding affinity to orexin receptor 1 (unknown origin) |
Bioorg Med Chem Lett 23: 4761-9 (2013)
Article DOI: 10.1016/j.bmcl.2013.06.057
BindingDB Entry DOI: 10.7270/Q25140NJ |
More data for this
Ligand-Target Pair | |
Orexin/Hypocretin receptor type 1
(Homo sapiens (Human)) | BDBM50318701
(CHEMBL1083659 | MK-4305 | [(7R)-4-(5-Chloro-1,3-be...)Show SMILES C[C@@H]1CCN(CCN1C(=O)c1cc(C)ccc1-n1nccn1)c1nc2cc(Cl)ccc2o1 |r| Show InChI InChI=1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3/t16-/m1/s1 | PDB
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PDB
Article
PubMed
| 0.600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Janssen Research& Development
Curated by ChEMBL
| Assay Description
Binding affinity to orexin receptor 1 (unknown origin) |
Bioorg Med Chem Lett 23: 4761-9 (2013)
Article DOI: 10.1016/j.bmcl.2013.06.057
BindingDB Entry DOI: 10.7270/Q25140NJ |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Orexin/Hypocretin receptor type 1
(Homo sapiens (Human)) | BDBM50438823
(CHEMBL2413366)Show SMILES C[C@H]1[C@H](COc2ccccn2)CCCN1C(=O)c1cc(C)ccc1-n1nccn1 |r| Show InChI InChI=1S/C22H25N5O2/c1-16-8-9-20(27-24-11-12-25-27)19(14-16)22(28)26-13-5-6-18(17(26)2)15-29-21-7-3-4-10-23-21/h3-4,7-12,14,17-18H,5-6,13,15H2,1-2H3/t17-,18-/m0/s1 | PDB
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| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Janssen Research& Development
Curated by ChEMBL
| Assay Description
Binding affinity to orexin receptor 1 (unknown origin) |
Bioorg Med Chem Lett 23: 4761-9 (2013)
Article DOI: 10.1016/j.bmcl.2013.06.057
BindingDB Entry DOI: 10.7270/Q25140NJ |
More data for this
Ligand-Target Pair | |
Orexin/Hypocretin receptor type 1
(Homo sapiens (Human)) | BDBM50423649
(CHEMBL2110363 | CHEMBL2413521 | SB-674042)Show SMILES Cc1nc(C(=O)N2CCC[C@H]2Cc2nnc(o2)-c2ccccc2)c(s1)-c1ccccc1F |r| Show InChI InChI=1S/C24H21FN4O2S/c1-15-26-21(22(32-15)18-11-5-6-12-19(18)25)24(30)29-13-7-10-17(29)14-20-27-28-23(31-20)16-8-3-2-4-9-16/h2-6,8-9,11-12,17H,7,10,13-14H2,1H3/t17-/m0/s1 | PDB
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Article
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| 1.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Janssen Research& Development
Curated by ChEMBL
| Assay Description
Binding affinity to orexin receptor 1 (unknown origin) |
Bioorg Med Chem Lett 23: 4761-9 (2013)
Article DOI: 10.1016/j.bmcl.2013.06.057
BindingDB Entry DOI: 10.7270/Q25140NJ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Orexin/Hypocretin receptor type 1
(Homo sapiens (Human)) | BDBM50423649
(CHEMBL2110363 | CHEMBL2413521 | SB-674042)Show SMILES Cc1nc(C(=O)N2CCC[C@H]2Cc2nnc(o2)-c2ccccc2)c(s1)-c1ccccc1F |r| Show InChI InChI=1S/C24H21FN4O2S/c1-15-26-21(22(32-15)18-11-5-6-12-19(18)25)24(30)29-13-7-10-17(29)14-20-27-28-23(31-20)16-8-3-2-4-9-16/h2-6,8-9,11-12,17H,7,10,13-14H2,1H3/t17-/m0/s1 | PDB
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| PDB
Article
PubMed
| 1.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Janssen Research& Development
Curated by ChEMBL
| Assay Description
Binding affinity to orexin receptor 1 (unknown origin) |
Bioorg Med Chem Lett 23: 4761-9 (2013)
Article DOI: 10.1016/j.bmcl.2013.06.057
BindingDB Entry DOI: 10.7270/Q25140NJ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Orexin/Hypocretin receptor type 1
(Homo sapiens (Human)) | BDBM104692
(US8569311, E-5)Show SMILES C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(C)ccc1-c1ncccn1 |r| Show InChI InChI=1S/C24H25FN4O2/c1-16-4-8-20(23-26-10-3-11-27-23)21(12-16)24(30)29-14-18(6-5-17(29)2)15-31-22-9-7-19(25)13-28-22/h3-4,7-13,17-18H,5-6,14-15H2,1-2H3/t17-,18-/m1/s1 | PDB
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| PDB
Article
PubMed
| 2.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Janssen Research& Development
Curated by ChEMBL
| Assay Description
Binding affinity to orexin receptor 1 (unknown origin) |
Bioorg Med Chem Lett 23: 4761-9 (2013)
Article DOI: 10.1016/j.bmcl.2013.06.057
BindingDB Entry DOI: 10.7270/Q25140NJ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Orexin/Hypocretin receptor type 1
(Homo sapiens (Human)) | BDBM50423650
(CHEMBL522758 | SB-410220)Show InChI InChI=1S/C18H16F2N4O/c1-24(2)12-5-3-11(4-6-12)22-18(25)23-15-9-10-21-17-14(20)8-7-13(19)16(15)17/h3-10H,1-2H3,(H2,21,22,23,25) | PDB
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| Article
PubMed
| 8.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Janssen Research& Development
Curated by ChEMBL
| Assay Description
Binding affinity to orexin receptor 1 (unknown origin) |
Bioorg Med Chem Lett 23: 4761-9 (2013)
Article DOI: 10.1016/j.bmcl.2013.06.057
BindingDB Entry DOI: 10.7270/Q25140NJ |
More data for this
Ligand-Target Pair | |
Orexin/Hypocretin receptor type 1
(Homo sapiens (Human)) | BDBM50292929
(CHEMBL455136 | almorexant)Show SMILES CNC(=O)[C@H](N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc1ccc(cc1)C(F)(F)F)c1ccccc1 |r| Show InChI InChI=1S/C29H31F3N2O3/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-15-21-17-25(36-2)26(37-3)18-23(21)24(34)14-11-19-9-12-22(13-10-19)29(30,31)32/h4-10,12-13,17-18,24,27H,11,14-16H2,1-3H3,(H,33,35)/t24-,27+/m0/s1 | PDB
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| Article
PubMed
| 13 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Janssen Research& Development
Curated by ChEMBL
| Assay Description
Binding affinity to orexin receptor 1 (unknown origin) |
Bioorg Med Chem Lett 23: 4761-9 (2013)
Article DOI: 10.1016/j.bmcl.2013.06.057
BindingDB Entry DOI: 10.7270/Q25140NJ |
More data for this
Ligand-Target Pair | |
Orexin/Hypocretin receptor type 1
(Homo sapiens (Human)) | BDBM50423648
(CHEMBL1334465 | SB-408124)Show SMILES CN(C)c1ccc(NC(=O)Nc2cc(C)nc3c(F)cc(F)cc23)cc1 Show InChI InChI=1S/C19H18F2N4O/c1-11-8-17(15-9-12(20)10-16(21)18(15)22-11)24-19(26)23-13-4-6-14(7-5-13)25(2)3/h4-10H,1-3H3,(H2,22,23,24,26) | PDB
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| PDB
Article
PubMed
| 22 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Janssen Research& Development
Curated by ChEMBL
| Assay Description
Binding affinity to orexin receptor 1 (unknown origin) |
Bioorg Med Chem Lett 23: 4761-9 (2013)
Article DOI: 10.1016/j.bmcl.2013.06.057
BindingDB Entry DOI: 10.7270/Q25140NJ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Orexin/Hypocretin receptor type 1
(Homo sapiens (Human)) | BDBM50384416
(CHEMBL2111553 | CHEMBL291536 | SB-334867)Show InChI InChI=1S/C17H13N5O2/c1-10-20-12-5-4-11(9-15(12)24-10)21-17(23)22-14-6-8-18-13-3-2-7-19-16(13)14/h2-9H,1H3,(H2,18,21,22,23) | PDB
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| PDB
Article
PubMed
| 28 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Janssen Research& Development
Curated by ChEMBL
| Assay Description
Binding affinity to orexin receptor 1 (unknown origin) |
Bioorg Med Chem Lett 23: 4761-9 (2013)
Article DOI: 10.1016/j.bmcl.2013.06.057
BindingDB Entry DOI: 10.7270/Q25140NJ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Orexin/Hypocretin receptor type 1
(Homo sapiens (Human)) | BDBM50438805
(CHEMBL2413519)Show InChI InChI=1S/C20H22N2O2/c1-4-22(5-2)16-12-10-15(11-13-16)21-20(23)19-14(3)17-8-6-7-9-18(17)24-19/h6-13H,4-5H2,1-3H3,(H,21,23) | PDB
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| 36 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Janssen Research& Development
Curated by ChEMBL
| Assay Description
Binding affinity to orexin receptor 1 (unknown origin) |
Bioorg Med Chem Lett 23: 4761-9 (2013)
Article DOI: 10.1016/j.bmcl.2013.06.057
BindingDB Entry DOI: 10.7270/Q25140NJ |
More data for this
Ligand-Target Pair | |
Orexin/Hypocretin receptor type 1
(Homo sapiens (Human)) | BDBM50434481
(CHEMBL2385132 | CHEMBL2385133 | CHEMBL2385134)Show SMILES CCN(Cc1cccnc1)C(=O)CN(c1ccc(OC)nc1)S(=O)(=O)c1ccccc1C Show InChI InChI=1S/C23H26N4O4S/c1-4-26(16-19-9-7-13-24-14-19)23(28)17-27(20-11-12-22(31-3)25-15-20)32(29,30)21-10-6-5-8-18(21)2/h5-15H,4,16-17H2,1-3H3 | PDB
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| Article
PubMed
| 900 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Janssen Research& Development
Curated by ChEMBL
| Assay Description
Binding affinity to orexin receptor 1 (unknown origin) |
Bioorg Med Chem Lett 23: 4761-9 (2013)
Article DOI: 10.1016/j.bmcl.2013.06.057
BindingDB Entry DOI: 10.7270/Q25140NJ |
More data for this
Ligand-Target Pair | |
Orexin/Hypocretin receptor type 1
(Homo sapiens (Human)) | BDBM50434481
(CHEMBL2385132 | CHEMBL2385133 | CHEMBL2385134)Show SMILES CCN(Cc1cccnc1)C(=O)CN(c1ccc(OC)nc1)S(=O)(=O)c1ccccc1C Show InChI InChI=1S/C23H26N4O4S/c1-4-26(16-19-9-7-13-24-14-19)23(28)17-27(20-11-12-22(31-3)25-15-20)32(29,30)21-10-6-5-8-18(21)2/h5-15H,4,16-17H2,1-3H3 | PDB
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| Article
PubMed
| 900 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Janssen Research& Development
Curated by ChEMBL
| Assay Description
Binding affinity to orexin receptor 1 (unknown origin) |
Bioorg Med Chem Lett 23: 4761-9 (2013)
Article DOI: 10.1016/j.bmcl.2013.06.057
BindingDB Entry DOI: 10.7270/Q25140NJ |
More data for this
Ligand-Target Pair | |
Orexin/Hypocretin receptor type 1
(Homo sapiens (Human)) | BDBM50434481
(CHEMBL2385132 | CHEMBL2385133 | CHEMBL2385134)Show SMILES CCN(Cc1cccnc1)C(=O)CN(c1ccc(OC)nc1)S(=O)(=O)c1ccccc1C Show InChI InChI=1S/C23H26N4O4S/c1-4-26(16-19-9-7-13-24-14-19)23(28)17-27(20-11-12-22(31-3)25-15-20)32(29,30)21-10-6-5-8-18(21)2/h5-15H,4,16-17H2,1-3H3 | PDB
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| Article
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| 900 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Janssen Research& Development
Curated by ChEMBL
| Assay Description
Binding affinity to orexin receptor 1 (unknown origin) |
Bioorg Med Chem Lett 23: 4761-9 (2013)
Article DOI: 10.1016/j.bmcl.2013.06.057
BindingDB Entry DOI: 10.7270/Q25140NJ |
More data for this
Ligand-Target Pair | |
Orexin/Hypocretin receptor type 1
(Homo sapiens (Human)) | BDBM50412863
(CHEMBL359632 | JNJ-10397049)Show SMILES CC1(C)OC[C@H](NC(=O)Nc2ccc(Br)cc2Br)[C@@H](O1)c1ccccc1 |r| Show InChI InChI=1S/C19H20Br2N2O3/c1-19(2)25-11-16(17(26-19)12-6-4-3-5-7-12)23-18(24)22-15-9-8-13(20)10-14(15)21/h3-10,16-17H,11H2,1-2H3,(H2,22,23,24)/t16-,17-/m0/s1 | PDB
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| 1.64E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Janssen Research& Development
Curated by ChEMBL
| Assay Description
Binding affinity to orexin receptor 1 (unknown origin) |
Bioorg Med Chem Lett 23: 4761-9 (2013)
Article DOI: 10.1016/j.bmcl.2013.06.057
BindingDB Entry DOI: 10.7270/Q25140NJ |
More data for this
Ligand-Target Pair | |
Orexin/Hypocretin receptor type 1
(Homo sapiens (Human)) | BDBM50438804
(CHEMBL2413520)Show SMILES CN(Cc1ccc(F)cc1)C(=O)Cc1c(C)c(c2ccccn12)S(=O)(=O)Cc1ccc(F)cc1 Show InChI InChI=1S/C26H24F2N2O3S/c1-18-24(15-25(31)29(2)16-19-6-10-21(27)11-7-19)30-14-4-3-5-23(30)26(18)34(32,33)17-20-8-12-22(28)13-9-20/h3-14H,15-17H2,1-2H3 | PDB
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| 4.36E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Janssen Research& Development
Curated by ChEMBL
| Assay Description
Binding affinity to orexin receptor 1 (unknown origin) |
Bioorg Med Chem Lett 23: 4761-9 (2013)
Article DOI: 10.1016/j.bmcl.2013.06.057
BindingDB Entry DOI: 10.7270/Q25140NJ |
More data for this
Ligand-Target Pair | |
Orexin/Hypocretin receptor type 1
(Homo sapiens (Human)) | BDBM50438800
(CHEMBL2413523)Show SMILES Cc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c2cccc3cccnc23)c(s1)-c1ccc(F)cc1 |r| Show InChI InChI=1S/C27H25FN4O2S/c1-17-31-24(25(35-17)19-10-12-20(28)13-11-19)27(34)32-15-3-2-8-21(32)16-30-26(33)22-9-4-6-18-7-5-14-29-23(18)22/h4-7,9-14,21H,2-3,8,15-16H2,1H3,(H,30,33)/t21-/m0/s1 | PDB
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| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Janssen Research& Development
Curated by ChEMBL
| Assay Description
Binding affinity to orexin receptor 1 (unknown origin) |
Bioorg Med Chem Lett 23: 4761-9 (2013)
Article DOI: 10.1016/j.bmcl.2013.06.057
BindingDB Entry DOI: 10.7270/Q25140NJ |
More data for this
Ligand-Target Pair | |
Orexin/Hypocretin receptor type 1
(Homo sapiens (Human)) | BDBM50384430
(CHEMBL2031493 | US9896452, Example 12)Show SMILES C[C@@H]1CCCN([C@@H]1CNc1nc2ccccc2o1)C(=O)c1nc(C)sc1-c1ccccc1 |r| Show InChI InChI=1S/C25H26N4O2S/c1-16-9-8-14-29(20(16)15-26-25-28-19-12-6-7-13-21(19)31-25)24(30)22-23(32-17(2)27-22)18-10-4-3-5-11-18/h3-7,10-13,16,20H,8-9,14-15H2,1-2H3,(H,26,28)/t16-,20-/m1/s1 | PDB
Reactome pathway
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
Janssen Research& Development
Curated by ChEMBL
| Assay Description
Binding affinity to orexin receptor 1 (unknown origin) |
Bioorg Med Chem Lett 23: 4761-9 (2013)
Article DOI: 10.1016/j.bmcl.2013.06.057
BindingDB Entry DOI: 10.7270/Q25140NJ |
More data for this
Ligand-Target Pair | |
Orexin/Hypocretin receptor type 1
(Homo sapiens (Human)) | BDBM50438822
(CHEMBL2413367)Show SMILES COc1ccc(C[C@@H]2N(CCc3cc(OC)c(OC)cc23)[C@@H](C(=O)NC(C)C)c2ccccc2)cc1OC |r| Show InChI InChI=1S/C31H38N2O5/c1-20(2)32-31(34)30(22-10-8-7-9-11-22)33-15-14-23-18-28(37-5)29(38-6)19-24(23)25(33)16-21-12-13-26(35-3)27(17-21)36-4/h7-13,17-20,25,30H,14-16H2,1-6H3,(H,32,34)/t25-,30+/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
Janssen Research& Development
Curated by ChEMBL
| Assay Description
Binding affinity to orexin receptor 1 (unknown origin) |
Bioorg Med Chem Lett 23: 4761-9 (2013)
Article DOI: 10.1016/j.bmcl.2013.06.057
BindingDB Entry DOI: 10.7270/Q25140NJ |
More data for this
Ligand-Target Pair | |
Orexin/Hypocretin receptor type 1
(Homo sapiens (Human)) | BDBM50384422
(CHEMBL2031484 | US9896452, Example 125)Show SMILES C[C@@H]1CCCN([C@@H]1CNC(=O)c1cccc2cccnc12)C(=O)c1nc(C)sc1-c1ccc(F)cc1 |r| Show InChI InChI=1S/C28H27FN4O2S/c1-17-6-5-15-33(28(35)25-26(36-18(2)32-25)20-10-12-21(29)13-11-20)23(17)16-31-27(34)22-9-3-7-19-8-4-14-30-24(19)22/h3-4,7-14,17,23H,5-6,15-16H2,1-2H3,(H,31,34)/t17-,23-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
Janssen Research& Development
Curated by ChEMBL
| Assay Description
Binding affinity to orexin receptor 1 (unknown origin) |
Bioorg Med Chem Lett 23: 4761-9 (2013)
Article DOI: 10.1016/j.bmcl.2013.06.057
BindingDB Entry DOI: 10.7270/Q25140NJ |
More data for this
Ligand-Target Pair | |
Orexin/Hypocretin receptor type 1
(Homo sapiens (Human)) | BDBM50384425
(CHEMBL2031488)Show SMILES COc1cccc(C(=O)NC[C@@H]2[C@H](C)CCCN2C(=O)c2nc(C)sc2-c2ccccc2)c1C |r| Show InChI InChI=1S/C27H31N3O3S/c1-17-10-9-15-30(22(17)16-28-26(31)21-13-8-14-23(33-4)18(21)2)27(32)24-25(34-19(3)29-24)20-11-6-5-7-12-20/h5-8,11-14,17,22H,9-10,15-16H2,1-4H3,(H,28,31)/t17-,22-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 145 | n/a | n/a | n/a | n/a | n/a | n/a |
Janssen Research& Development
Curated by ChEMBL
| Assay Description
Binding affinity to orexin receptor 1 (unknown origin) |
Bioorg Med Chem Lett 23: 4761-9 (2013)
Article DOI: 10.1016/j.bmcl.2013.06.057
BindingDB Entry DOI: 10.7270/Q25140NJ |
More data for this
Ligand-Target Pair | |
Orexin/Hypocretin receptor type 1
(Homo sapiens (Human)) | BDBM50136694
((S)-1-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-...)Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H](NCc1ccncc1)C(C)(C)C |r| Show InChI InChI=1S/C23H31N3O3/c1-23(2,3)21(25-14-16-6-9-24-10-7-16)22(27)26-11-8-17-12-19(28-4)20(29-5)13-18(17)15-26/h6-7,9-10,12-13,21,25H,8,11,14-15H2,1-5H3/t21-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
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| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Janssen Research& Development
Curated by ChEMBL
| Assay Description
Binding affinity to orexin receptor 1 (unknown origin) |
Bioorg Med Chem Lett 23: 4761-9 (2013)
Article DOI: 10.1016/j.bmcl.2013.06.057
BindingDB Entry DOI: 10.7270/Q25140NJ |
More data for this
Ligand-Target Pair | |
Orexin/Hypocretin receptor type 1
(Homo sapiens (Human)) | BDBM50438806
(CHEMBL2413518)Show SMILES CCn1nc(C)cc1C(=O)NCC[C@H](Cc1ccccc1)N(C)C(=O)c1cc(C)ccc1-n1nccn1 |r| Show InChI InChI=1S/C28H33N7O2/c1-5-34-26(18-21(3)32-34)27(36)29-14-13-23(19-22-9-7-6-8-10-22)33(4)28(37)24-17-20(2)11-12-25(24)35-30-15-16-31-35/h6-12,15-18,23H,5,13-14,19H2,1-4H3,(H,29,36)/t23-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 3.05E+3 | n/a | n/a | n/a | n/a | n/a |
Janssen Research& Development
Curated by ChEMBL
| Assay Description
Binding affinity to orexin receptor 1 (unknown origin) |
Bioorg Med Chem Lett 23: 4761-9 (2013)
Article DOI: 10.1016/j.bmcl.2013.06.057
BindingDB Entry DOI: 10.7270/Q25140NJ |
More data for this
Ligand-Target Pair | |
Orexin/Hypocretin receptor type 1
(Homo sapiens (Human)) | BDBM50438807
(CHEMBL2413517)Show SMILES CCOc1cccc(c1)C(=O)N(C)[C@H](CCNC(=O)c1cccn1C)Cc1ccccc1 |r| Show InChI InChI=1S/C26H31N3O3/c1-4-32-23-13-8-12-21(19-23)26(31)29(3)22(18-20-10-6-5-7-11-20)15-16-27-25(30)24-14-9-17-28(24)2/h5-14,17,19,22H,4,15-16,18H2,1-3H3,(H,27,30)/t22-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 696 | n/a | n/a | n/a | n/a | n/a |
Janssen Research& Development
Curated by ChEMBL
| Assay Description
Binding affinity to orexin receptor 1 (unknown origin) |
Bioorg Med Chem Lett 23: 4761-9 (2013)
Article DOI: 10.1016/j.bmcl.2013.06.057
BindingDB Entry DOI: 10.7270/Q25140NJ |
More data for this
Ligand-Target Pair | |
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