Found 12727 hits with Last Name = 'lu' and Initial = 't' 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 |
Serine/threonine-protein kinase PAK 1
(Homo sapiens (Human)) | BDBM50148931
(CHEMBL3770186)Show SMILES CCn1c2nc(NCCC3CCN(C)CC3)ncc2cc(-c2ccc(cc2Cl)-c2cncc(C)n2)c1=O Show InChI InChI=1S/C28H32ClN7O/c1-4-36-26-21(16-32-28(34-26)31-10-7-19-8-11-35(3)12-9-19)13-23(27(36)37)22-6-5-20(14-24(22)29)25-17-30-15-18(2)33-25/h5-6,13-17,19H,4,7-12H2,1-3H3,(H,31,32,34) | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| 0.0230 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of full length recombinant human N-terminal GST/His6-tagged PAK1 expressed in sf9 insect cells using tetra LRRWSLG as substrate preincubat... |
Citation and Details
Article DOI: 10.1016/j.ejmech.2020.112517 BindingDB Entry DOI: 10.7270/Q2Q243W7 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Melanocyte-stimulating hormone receptor
(Homo sapiens (Human)) | BDBM50581303
(CHEMBL5087859)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)[C@H](CCCNC(N)=N)N(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC2=O)[C@@H](C)CC)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](CCCNC(N)=N)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)[C@@H](C)O |r| | PDB
KEGG
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 0.0692 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK2936E cell membrane measured after 16-23 hrs by 1450 microbeta trilux scintillat... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00095 BindingDB Entry DOI: 10.7270/Q2N301TQ |
More data for this Ligand-Target Pair | |
Orexin receptor type 2
(Homo sapiens (Human)) | BDBM50444605
(CHEMBL3099899)Show SMILES COc1ccc(CNC(=O)c2cc(cnc2-c2cccnc2)-c2cc(Cl)cc(Cl)c2)cc1OC Show InChI InChI=1S/C26H21Cl2N3O3/c1-33-23-6-5-16(8-24(23)34-2)13-31-26(32)22-11-19(18-9-20(27)12-21(28)10-18)15-30-25(22)17-4-3-7-29-14-17/h3-12,14-15H,13H2,1-2H3,(H,31,32) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 0.0700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Displacement of [3H]SB-674042 from human orexin-2 receptor after 60 mins by scintillation counting analysis |
Bioorg Med Chem Lett 23: 6620-4 (2013)
Article DOI: 10.1016/j.bmcl.2013.10.045 BindingDB Entry DOI: 10.7270/Q2WH2RFJ |
More data for this Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50123504
(CHEMBL142546 | N-((6-amino-2-methylpyridin-3-yl)me...)Show SMILES Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1ccc(N)nc1C Show InChI InChI=1S/C22H24F2N6O2/c1-14-10-27-20(28-13-22(23,24)17-6-4-3-5-7-17)21(32)30(14)12-19(31)26-11-16-8-9-18(25)29-15(16)2/h3-10H,11-13H2,1-2H3,(H2,25,29)(H,26,31)(H,27,28) | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| 0.100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson& Johnson Pharmaceutical Research& Development
Curated by ChEMBL
| Assay Description Binding affinity to human thrombin |
Bioorg Med Chem Lett 18: 2865-70 (2008)
Article DOI: 10.1016/j.bmcl.2008.03.087 BindingDB Entry DOI: 10.7270/Q2FJ2HP3 |
More data for this Ligand-Target Pair | |
Integrin alpha-V/beta-3
(Homo sapiens (Human)) | BDBM50146490
(3-(S)-Benzo[1,3]dioxol-5-yl-3-({(R)-5-oxo-1-[3-(1,...)Show SMILES OC(=O)C[C@H](NC(=O)[C@H]1CN(C(=O)C1)c1cccc(NC2=NCCCN2)c1)c1ccc2OCOc2c1 |t:21| Show InChI InChI=1S/C25H27N5O6/c31-22-10-16(13-30(22)18-4-1-3-17(11-18)28-25-26-7-2-8-27-25)24(34)29-19(12-23(32)33)15-5-6-20-21(9-15)36-14-35-20/h1,3-6,9,11,16,19H,2,7-8,10,12-14H2,(H,29,34)(H,32,33)(H2,26,27,28)/t16-,19+/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 0.100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description Binding affinity towards vitronectin receptor (AlphaV-beta3 integrin). |
Bioorg Med Chem Lett 14: 2905-9 (2004)
Article DOI: 10.1016/j.bmcl.2004.03.033 BindingDB Entry DOI: 10.7270/Q2416WJD |
More data for this Ligand-Target Pair | |
Melanocyte-stimulating hormone receptor
(Homo sapiens (Human)) | BDBM50027084
(Melatonan)Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(N)=O |r| | PDB
KEGG
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| Purchase
MCE PC cid PC sid UniChem
Similars
| Article PubMed
| 0.112 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Queensland
Curated by ChEMBL
| Assay Description Displacement of [125I]-NDP-alpha-MSH from human MC1R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proxi... |
J Med Chem 61: 3674-3684 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00170 BindingDB Entry DOI: 10.7270/Q2736TCZ |
More data for this Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50598740
(CHEMBL5175227)Show SMILES Cn1nncc1-c1cnn(c1)[C@H](CCOC(F)F)c1ccc(c[n+]1[O-])-c1c(F)c(Cl)ccc1-n1cnnn1 |r| | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 0.120 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00442 BindingDB Entry DOI: 10.7270/Q2C82FBD |
More data for this Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50598738
(CHEMBL5204065)Show SMILES Cn1nncc1-c1cnn(c1)[C@H](Cc1ccc(F)cc1)c1ccc(c[n+]1[O-])-c1c(F)c(Cl)ccc1-n1cnnn1 |r| | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 0.130 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00442 BindingDB Entry DOI: 10.7270/Q2C82FBD |
More data for this Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50598739
(CHEMBL5188215)Show SMILES COCC[C@H](c1ccc(c[n+]1[O-])-c1c(F)c(Cl)ccc1-n1cnnn1)n1cc(cn1)-c1cnnn1C |r| | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 0.130 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00442 BindingDB Entry DOI: 10.7270/Q2C82FBD |
More data for this Ligand-Target Pair | |
Melanocyte-stimulating hormone receptor
(Homo sapiens (Human)) | BDBM50027084
(Melatonan)Show SMILES CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(N)=O |r| | PDB
KEGG
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| Purchase
MCE PC cid PC sid UniChem
Similars
| Article PubMed
| 0.132 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK2936E cell membrane measured after 16-23 hrs by 1450 microbeta trilux scintillat... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00095 BindingDB Entry DOI: 10.7270/Q2N301TQ |
More data for this Ligand-Target Pair | |
Melanocyte-stimulating hormone receptor
(Homo sapiens (Human)) | BDBM50581298
(CHEMBL5094168)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)[C@H](CCCNC(N)=N)N(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC2=O)[C@@H](C)CC)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](CCCNC(N)=N)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1 |r| | PDB
KEGG
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 0.148 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK2936E cell membrane measured after 16-23 hrs by 1450 microbeta trilux scintillat... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00095 BindingDB Entry DOI: 10.7270/Q2N301TQ |
More data for this Ligand-Target Pair | |
Orexin receptor type 2
(Homo sapiens (Human)) | BDBM50318697
(6-Fluoro-2-{(5R)-5-Methyl-4-[5-methyl-2-(2H-1,2,3-...)Show SMILES C[C@@H]1CCN(CCN1C(=O)c1ccccc1-n1nccn1)c1ncc2cc(F)ccc2n1 |r| Show InChI InChI=1S/C23H22FN7O/c1-16-8-11-29(23-25-15-17-14-18(24)6-7-20(17)28-23)12-13-30(16)22(32)19-4-2-3-5-21(19)31-26-9-10-27-31/h2-7,9-10,14-16H,8,11-13H2,1H3/t16-/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| 0.170 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R exp... |
J Med Chem 53: 5320-32 (2010)
Article DOI: 10.1021/jm100541c BindingDB Entry DOI: 10.7270/Q29K4C61 |
More data for this Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50598724
(CHEMBL5170592)Show SMILES Cn1nncc1-c1cnn(c1)[C@H](CCOC(F)F)c1ccc(c[n+]1[O-])-c1c(F)c(Cl)ccc1-n1cc(Cl)nn1 |r| | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
MCE PC cid PC sid PDB UniChem
| PDB Article PubMed
| 0.170 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00442 BindingDB Entry DOI: 10.7270/Q2C82FBD |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Orexin receptor type 2
(Homo sapiens (Human)) | BDBM50084394
(CHEMBL3426145)Show SMILES CSc1ccnc(O[C@@H]2CC[C@@H](C)N(C2)C(=O)c2ccccc2-n2nccn2)c1 |r| Show InChI InChI=1S/C21H23N5O2S/c1-15-7-8-16(28-20-13-17(29-2)9-10-22-20)14-25(15)21(27)18-5-3-4-6-19(18)26-23-11-12-24-26/h3-6,9-13,15-16H,7-8,14H2,1-2H3/t15-,16-/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Displacement of [3H]-(S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R ex... |
Bioorg Med Chem Lett 25: 2488-92 (2015)
Article DOI: 10.1016/j.bmcl.2015.04.066 BindingDB Entry DOI: 10.7270/Q28S4RN5 |
More data for this Ligand-Target Pair | |
Orexin receptor type 2
(Homo sapiens (Human)) | BDBM50084384
(CHEMBL3426135)Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1cc(ccn1)C(F)(F)F |r| Show InChI InChI=1S/C21H20F3N5O2/c1-14-6-7-16(31-19-12-15(8-9-25-19)21(22,23)24)13-28(14)20(30)17-4-2-3-5-18(17)29-26-10-11-27-29/h2-5,8-12,14,16H,6-7,13H2,1H3/t14-,16-/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Displacement of [3H]-(S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R ex... |
Bioorg Med Chem Lett 25: 2488-92 (2015)
Article DOI: 10.1016/j.bmcl.2015.04.066 BindingDB Entry DOI: 10.7270/Q28S4RN5 |
More data for this Ligand-Target Pair | |
Orexin/Hypocretin receptor type 1
(Homo sapiens (Human)) | BDBM50012606
(CHEMBL3260826)Show SMILES C[C@@H]1CCN(CCN1C(=O)c1cc(C)ccc1-n1nccn1)c1ncc2c(C)coc2n1 |r| Show InChI InChI=1S/C23H25N7O2/c1-15-4-5-20(30-25-7-8-26-30)18(12-15)22(31)29-11-10-28(9-6-17(29)3)23-24-13-19-16(2)14-32-21(19)27-23/h4-5,7-8,12-14,17H,6,9-11H2,1-3H3/t17-/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Displacement of [3H]radioligand from human orexin-1 receptor expressed in CHO cells after 3 hrs by scintillation counting analysis |
Bioorg Med Chem Lett 24: 2079-85 (2014)
Article DOI: 10.1016/j.bmcl.2014.03.052 BindingDB Entry DOI: 10.7270/Q2MW2JPH |
More data for this Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50598737
(CHEMBL5205631)Show SMILES Cn1nncc1-c1cnn(c1)[C@H](CC1CC1)c1ccc(c[n+]1[O-])-c1c(F)c(Cl)ccc1-n1cnnn1 |r| | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00442 BindingDB Entry DOI: 10.7270/Q2C82FBD |
More data for this Ligand-Target Pair | |
Orexin receptor type 2
(Homo sapiens (Human)) | BDBM50318697
(6-Fluoro-2-{(5R)-5-Methyl-4-[5-methyl-2-(2H-1,2,3-...)Show SMILES C[C@@H]1CCN(CCN1C(=O)c1ccccc1-n1nccn1)c1ncc2cc(F)ccc2n1 |r| Show InChI InChI=1S/C23H22FN7O/c1-16-8-11-29(23-25-15-17-14-18(24)6-7-20(17)28-23)12-13-30(16)22(32)19-4-2-3-5-21(19)31-26-9-10-27-31/h2-7,9-10,14-16H,8,11-13H2,1H3/t16-/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Displacement of [3H]radioligand from human orexin-2 receptor expressed in CHO cells after 3 hrs by scintillation counting analysis |
Bioorg Med Chem Lett 24: 2079-85 (2014)
Article DOI: 10.1016/j.bmcl.2014.03.052 BindingDB Entry DOI: 10.7270/Q2MW2JPH |
More data for this Ligand-Target Pair | |
Orexin receptor type 2
(Homo sapiens (Human)) | BDBM104689
(US8569311, A-9)Show SMILES C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(C)ccc1-n1nccn1 |r| Show InChI InChI=1S/C22H24FN5O2/c1-15-3-7-20(28-25-9-10-26-28)19(11-15)22(29)27-13-17(5-4-16(27)2)14-30-21-8-6-18(23)12-24-21/h3,6-12,16-17H,4-5,13-14H2,1-2H3/t16-,17-/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Similars
| Article PubMed
| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Binding affinity to human OX2 receptor in cell membrane by in vitro radioligand binding assay |
Bioorg Med Chem Lett 24: 1784-9 (2014)
Article DOI: 10.1016/j.bmcl.2014.02.026 BindingDB Entry DOI: 10.7270/Q2RV0Q6F |
More data for this Ligand-Target Pair | |
Orexin receptor type 2
(Homo sapiens (Human)) | BDBM50012608
(CHEMBL3260828)Show SMILES C[C@@H]1CCN(CCN1C(=O)c1cc(C)ccc1-n1nccn1)c1ncc2c(C)csc2n1 |r| Show InChI InChI=1S/C23H25N7OS/c1-15-4-5-20(30-25-7-8-26-30)18(12-15)22(31)29-11-10-28(9-6-17(29)3)23-24-13-19-16(2)14-32-21(19)27-23/h4-5,7-8,12-14,17H,6,9-11H2,1-3H3/t17-/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Displacement of [3H]radioligand from human orexin-2 receptor expressed in CHO cells after 3 hrs by scintillation counting analysis |
Bioorg Med Chem Lett 24: 2079-85 (2014)
Article DOI: 10.1016/j.bmcl.2014.03.052 BindingDB Entry DOI: 10.7270/Q2MW2JPH |
More data for this Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50598741
(CHEMBL5204894)Show SMILES Cn1nncc1-c1cnn(c1)[C@H](Cc1ccc(F)cc1)c1ccc(c[n+]1[O-])-c1c(F)c(Cl)ccc1-n1cc(Cl)nn1 |r| | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 0.220 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00442 BindingDB Entry DOI: 10.7270/Q2C82FBD |
More data for this Ligand-Target Pair | |
Mitogen-activated protein kinase kinase kinase 14
(Homo sapiens (Human)) | BDBM50457815
(CHEMBL4211840)Show SMILES COc1cc(nc(c1)-c1cccc(c1)C#C[C@]1(O)CCN(C)C1=O)C(N)=O |r| Show InChI InChI=1S/C20H19N3O4/c1-23-9-8-20(26,19(23)25)7-6-13-4-3-5-14(10-13)16-11-15(27-2)12-17(22-16)18(21)24/h3-5,10-12,26H,8-9H2,1-2H3,(H2,21,24)/t20-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| Purchase
MCE PC cid PC sid UniChem
| Article PubMed
| 0.230 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of NIK (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmc.2020.115856 BindingDB Entry DOI: 10.7270/Q2ZP49QV |
More data for this Ligand-Target Pair | |
Orexin receptor type 2
(Homo sapiens (Human)) | BDBM50060938
(CHEMBL3394847)Show SMILES COc1cnc(O[C@@H]2CC[C@@H](C)N(C2)C(=O)c2ccccc2-n2nccn2)c2ccccc12 |r| Show InChI InChI=1S/C25H25N5O3/c1-17-11-12-18(33-24-20-8-4-3-7-19(20)23(32-2)15-26-24)16-29(17)25(31)21-9-5-6-10-22(21)30-27-13-14-28-30/h3-10,13-15,17-18H,11-12,16H2,1-2H3/t17-,18-/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 0.240 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Antagonist activity at human OX2R by radioligand displacement assay |
Bioorg Med Chem Lett 25: 444-50 (2015)
Article DOI: 10.1016/j.bmcl.2014.12.056 BindingDB Entry DOI: 10.7270/Q2KD20MV |
More data for this Ligand-Target Pair | |
Orexin receptor type 2
(Homo sapiens (Human)) | BDBM50318698
(6,7-Fluoro-2-{(5R)-5-Methyl-4-[2-(2H-1,2,3-triazol...)Show SMILES C[C@@H]1CCN(CCN1C(=O)c1ccccc1-n1nccn1)c1cnc2cc(F)c(F)cc2n1 |r| Show InChI InChI=1S/C23H21F2N7O/c1-15-6-9-30(22-14-26-19-12-17(24)18(25)13-20(19)29-22)10-11-31(15)23(33)16-4-2-3-5-21(16)32-27-7-8-28-32/h2-5,7-8,12-15H,6,9-11H2,1H3/t15-/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
| Article PubMed
| 0.25 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R exp... |
J Med Chem 53: 5320-32 (2010)
Article DOI: 10.1021/jm100541c BindingDB Entry DOI: 10.7270/Q29K4C61 |
More data for this Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50598725
(CHEMBL5185397)Show SMILES COC(=O)Nc1ccc(cc1)-c1cnc([nH]1)C(CC1CC1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 0.25 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00442 BindingDB Entry DOI: 10.7270/Q2C82FBD |
More data for this Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50598743
(CHEMBL5178223)Show SMILES Cn1nncc1-c1cnn(c1)[C@H](CCOC(F)F)c1ccc(c[n+]1[O-])-c1c(F)c(Cl)ccc1-n1cc(nn1)C(F)(F)F |r| | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 0.260 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00442 BindingDB Entry DOI: 10.7270/Q2C82FBD |
More data for this Ligand-Target Pair | |
Orexin receptor type 2
(Homo sapiens (Human)) | BDBM50318699
(2-{(5R)-5-Methyl-4-[2-(2H-1,2,3-triazol-2-yl)benzo...)Show SMILES C[C@@H]1CCN(CCN1C(=O)c1ccccc1-n1nccn1)c1ncc2CCCCc2n1 |r| Show InChI InChI=1S/C23H27N7O/c1-17-10-13-28(23-24-16-18-6-2-4-8-20(18)27-23)14-15-29(17)22(31)19-7-3-5-9-21(19)30-25-11-12-26-30/h3,5,7,9,11-12,16-17H,2,4,6,8,10,13-15H2,1H3/t17-/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
| Article PubMed
| 0.280 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R exp... |
J Med Chem 53: 5320-32 (2010)
Article DOI: 10.1021/jm100541c BindingDB Entry DOI: 10.7270/Q29K4C61 |
More data for this Ligand-Target Pair | |
Orexin receptor type 2
(Homo sapiens (Human)) | BDBM120778
(US8710076, F-2)Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1nccc2ccccc12 |r| Show InChI InChI=1S/C24H23N5O2/c1-17-10-11-19(31-23-20-7-3-2-6-18(20)12-13-25-23)16-28(17)24(30)21-8-4-5-9-22(21)29-26-14-15-27-29/h2-9,12-15,17,19H,10-11,16H2,1H3/t17-,19-/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Similars
| Article PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Antagonist activity at human OX2R by radioligand displacement assay |
Bioorg Med Chem Lett 25: 444-50 (2015)
Article DOI: 10.1016/j.bmcl.2014.12.056 BindingDB Entry DOI: 10.7270/Q2KD20MV |
More data for this Ligand-Target Pair | |
Orexin receptor type 2
(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
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
MCE PC cid PC sid PDB UniChem
Similars
| Article PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Antagonist activity at human OX2R by radioligand displacement assay |
Bioorg Med Chem Lett 25: 444-50 (2015)
Article DOI: 10.1016/j.bmcl.2014.12.056 BindingDB Entry DOI: 10.7270/Q2KD20MV |
More data for this Ligand-Target Pair | |
Orexin receptor type 2
(Homo sapiens (Human)) | BDBM50028040
(CHEMBL3338846)Show SMILES COc1ccc(CNC(=O)c2cc(cnc2-c2ccccc2)-c2cncc(C)c2)nc1OC Show InChI InChI=1S/C26H24N4O3/c1-17-11-19(14-27-13-17)20-12-22(24(28-15-20)18-7-5-4-6-8-18)25(31)29-16-21-9-10-23(32-2)26(30-21)33-3/h4-15H,16H2,1-3H3,(H,29,31) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Displacement of (S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R ex... |
Bioorg Med Chem Lett 24: 4884-90 (2014)
Article DOI: 10.1016/j.bmcl.2014.08.041 BindingDB Entry DOI: 10.7270/Q2GX4D4J |
More data for this Ligand-Target Pair | |
Orexin receptor type 2
(Homo sapiens (Human)) | BDBM50028045
(CHEMBL3338852)Show SMILES COc1ccc(CNC(=O)c2cc(ccc2-c2ccccc2)-c2cncc(C)c2)nc1OC Show InChI InChI=1S/C27H25N3O3/c1-18-13-21(16-28-15-18)20-9-11-23(19-7-5-4-6-8-19)24(14-20)26(31)29-17-22-10-12-25(32-2)27(30-22)33-3/h4-16H,17H2,1-3H3,(H,29,31) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Displacement of (S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R ex... |
Bioorg Med Chem Lett 24: 4884-90 (2014)
Article DOI: 10.1016/j.bmcl.2014.08.041 BindingDB Entry DOI: 10.7270/Q2GX4D4J |
More data for this Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50598745
(CHEMBL5198823)Show SMILES Cn1nncc1-c1cnn(c1)[C@H](Cc1ccn(n1)C(F)F)c1ccc(c[n+]1[O-])-c1c(F)c(Cl)ccc1-n1cc(nn1)C(F)(F)F |r| | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00442 BindingDB Entry DOI: 10.7270/Q2C82FBD |
More data for this Ligand-Target Pair | |
Orexin/Hypocretin receptor type 1
(Homo sapiens (Human)) | BDBM50012601
(CHEMBL3260835)Show SMILES C[C@@H]1CCN(CCN1C(=O)c1cc(C)ccc1-n1nccn1)c1nc(N)c2c(C)csc2n1 |r| Show InChI InChI=1S/C23H26N8OS/c1-14-4-5-18(31-25-7-8-26-31)17(12-14)22(32)30-11-10-29(9-6-16(30)3)23-27-20(24)19-15(2)13-33-21(19)28-23/h4-5,7-8,12-13,16H,6,9-11H2,1-3H3,(H2,24,27,28)/t16-/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Displacement of [3H]radioligand from human orexin-1 receptor expressed in CHO cells after 3 hrs by scintillation counting analysis |
Bioorg Med Chem Lett 24: 2079-85 (2014)
Article DOI: 10.1016/j.bmcl.2014.03.052 BindingDB Entry DOI: 10.7270/Q2MW2JPH |
More data for this Ligand-Target Pair | |
Orexin/Hypocretin receptor type 1
(Homo sapiens (Human)) | BDBM50012602
(CHEMBL3260836)Show SMILES C[C@@H]1CCN(CCN1C(=O)c1ccccc1-n1nccn1)c1nc(N)c2c(C)csc2n1 |r| Show InChI InChI=1S/C22H24N8OS/c1-14-13-32-20-18(14)19(23)26-22(27-20)28-10-7-15(2)29(12-11-28)21(31)16-5-3-4-6-17(16)30-24-8-9-25-30/h3-6,8-9,13,15H,7,10-12H2,1-2H3,(H2,23,26,27)/t15-/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Displacement of [3H]radioligand from human orexin-1 receptor expressed in CHO cells after 3 hrs by scintillation counting analysis |
Bioorg Med Chem Lett 24: 2079-85 (2014)
Article DOI: 10.1016/j.bmcl.2014.03.052 BindingDB Entry DOI: 10.7270/Q2MW2JPH |
More data for this Ligand-Target Pair | |
Orexin receptor type 2
(Homo sapiens (Human)) | BDBM50012601
(CHEMBL3260835)Show SMILES C[C@@H]1CCN(CCN1C(=O)c1cc(C)ccc1-n1nccn1)c1nc(N)c2c(C)csc2n1 |r| Show InChI InChI=1S/C23H26N8OS/c1-14-4-5-18(31-25-7-8-26-31)17(12-14)22(32)30-11-10-29(9-6-16(30)3)23-27-20(24)19-15(2)13-33-21(19)28-23/h4-5,7-8,12-13,16H,6,9-11H2,1-3H3,(H2,24,27,28)/t16-/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Displacement of [3H]radioligand from human orexin-2 receptor expressed in CHO cells after 3 hrs by scintillation counting analysis |
Bioorg Med Chem Lett 24: 2079-85 (2014)
Article DOI: 10.1016/j.bmcl.2014.03.052 BindingDB Entry DOI: 10.7270/Q2MW2JPH |
More data for this Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50598734
(CHEMBL5197480)Show SMILES Cc1ncsc1-c1cnn(c1)C(CC1CC1)c1ccc(c[n+]1[O-])-c1c(F)c(Cl)ccc1-n1cnnn1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid PDB UniChem
| PDB Article PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00442 BindingDB Entry DOI: 10.7270/Q2C82FBD |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Orexin/Hypocretin receptor type 1
(Homo sapiens (Human)) | BDBM50012608
(CHEMBL3260828)Show SMILES C[C@@H]1CCN(CCN1C(=O)c1cc(C)ccc1-n1nccn1)c1ncc2c(C)csc2n1 |r| Show InChI InChI=1S/C23H25N7OS/c1-15-4-5-20(30-25-7-8-26-30)18(12-15)22(31)29-11-10-28(9-6-17(29)3)23-24-13-19-16(2)14-32-21(19)27-23/h4-5,7-8,12-14,17H,6,9-11H2,1-3H3/t17-/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Displacement of [3H]radioligand from human orexin-1 receptor expressed in CHO cells after 3 hrs by scintillation counting analysis |
Bioorg Med Chem Lett 24: 2079-85 (2014)
Article DOI: 10.1016/j.bmcl.2014.03.052 BindingDB Entry DOI: 10.7270/Q2MW2JPH |
More data for this Ligand-Target Pair | |
Orexin receptor type 2
(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
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL DrugBank PC cid PC sid PDB UniChem
Patents
Similars
| DrugBank PDB Article PubMed
| 0.350 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R exp... |
J Med Chem 53: 5320-32 (2010)
Article DOI: 10.1021/jm100541c BindingDB Entry DOI: 10.7270/Q29K4C61 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Orexin receptor type 2
(Homo sapiens (Human)) | BDBM50318695
(2-{(5R)-5-Methyl-4-[5-methyl-2-(2H-1,2,3-triazol-2...)Show SMILES C[C@@H]1CCN(CCN1C(=O)c1cc(C)ccc1-n1nccn1)c1ncc2ccccc2n1 |r| Show InChI InChI=1S/C24H25N7O/c1-17-7-8-22(31-26-10-11-27-31)20(15-17)23(32)30-14-13-29(12-9-18(30)2)24-25-16-19-5-3-4-6-21(19)28-24/h3-8,10-11,15-16,18H,9,12-14H2,1-2H3/t18-/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 0.360 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R exp... |
J Med Chem 53: 5320-32 (2010)
Article DOI: 10.1021/jm100541c BindingDB Entry DOI: 10.7270/Q29K4C61 |
More data for this Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50377618
(CHEMBL254353)Show SMILES [#7]\[#6](-[#7])=[#7]\[#8]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-c1c(F)c(-[#7]-[#6]-c2cccc3cccnc23)ccc1C#N Show InChI InChI=1S/C22H22FN7O2/c23-20-17(11-19(31)27-9-10-32-30-22(25)26)15(12-24)6-7-18(20)29-13-16-4-1-3-14-5-2-8-28-21(14)16/h1-8,29H,9-11,13H2,(H,27,31)(H4,25,26,30) | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
| Article PubMed
| 0.380 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson& Johnson Pharmaceutical Research& Development
Curated by ChEMBL
| Assay Description Binding affinity to human thrombin |
Bioorg Med Chem Lett 18: 2865-70 (2008)
Article DOI: 10.1016/j.bmcl.2008.03.087 BindingDB Entry DOI: 10.7270/Q2FJ2HP3 |
More data for this Ligand-Target Pair | |
Orexin/Hypocretin receptor type 1
(Homo sapiens (Human)) | BDBM50318695
(2-{(5R)-5-Methyl-4-[5-methyl-2-(2H-1,2,3-triazol-2...)Show SMILES C[C@@H]1CCN(CCN1C(=O)c1cc(C)ccc1-n1nccn1)c1ncc2ccccc2n1 |r| Show InChI InChI=1S/C24H25N7O/c1-17-7-8-22(31-26-10-11-27-31)20(15-17)23(32)30-14-13-29(12-9-18(30)2)24-25-16-19-5-3-4-6-21(19)28-24/h3-8,10-11,15-16,18H,9,12-14H2,1-2H3/t18-/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 0.390 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Displacement of [3H]N-cyclobutyl-5-methyl-N-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R expre... |
J Med Chem 53: 5320-32 (2010)
Article DOI: 10.1021/jm100541c BindingDB Entry DOI: 10.7270/Q29K4C61 |
More data for this Ligand-Target Pair | |
Orexin/Hypocretin receptor type 1
(Homo sapiens (Human)) | BDBM50318695
(2-{(5R)-5-Methyl-4-[5-methyl-2-(2H-1,2,3-triazol-2...)Show SMILES C[C@@H]1CCN(CCN1C(=O)c1cc(C)ccc1-n1nccn1)c1ncc2ccccc2n1 |r| Show InChI InChI=1S/C24H25N7O/c1-17-7-8-22(31-26-10-11-27-31)20(15-17)23(32)30-14-13-29(12-9-18(30)2)24-25-16-19-5-3-4-6-21(19)28-24/h3-8,10-11,15-16,18H,9,12-14H2,1-2H3/t18-/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 0.390 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Displacement of [3H](S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in C... |
J Med Chem 53: 5320-32 (2010)
Article DOI: 10.1021/jm100541c BindingDB Entry DOI: 10.7270/Q29K4C61 |
More data for this Ligand-Target Pair | |
Orexin receptor type 2
(Homo sapiens (Human)) | BDBM50084396
(CHEMBL3426143)Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1cc(I)ccn1 |r| Show InChI InChI=1S/C20H20IN5O2/c1-14-6-7-16(28-19-12-15(21)8-9-22-19)13-25(14)20(27)17-4-2-3-5-18(17)26-23-10-11-24-26/h2-5,8-12,14,16H,6-7,13H2,1H3/t14-,16-/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 0.400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Displacement of [3H]-(S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R ex... |
Bioorg Med Chem Lett 25: 2488-92 (2015)
Article DOI: 10.1016/j.bmcl.2015.04.066 BindingDB Entry DOI: 10.7270/Q28S4RN5 |
More data for this Ligand-Target Pair | |
Orexin/Hypocretin receptor type 1
(Homo sapiens (Human)) | BDBM50012613
(CHEMBL3260833)Show SMILES C[C@@H]1CCN(CCN1C(=O)c1cc(C)ccc1-n1nccn1)c1nc(N)c2cc(C)sc2n1 |r| Show InChI InChI=1S/C23H26N8OS/c1-14-4-5-19(31-25-7-8-26-31)17(12-14)22(32)30-11-10-29(9-6-15(30)2)23-27-20(24)18-13-16(3)33-21(18)28-23/h4-5,7-8,12-13,15H,6,9-11H2,1-3H3,(H2,24,27,28)/t15-/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 0.400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Displacement of [3H]radioligand from human orexin-1 receptor expressed in CHO cells after 3 hrs by scintillation counting analysis |
Bioorg Med Chem Lett 24: 2079-85 (2014)
Article DOI: 10.1016/j.bmcl.2014.03.052 BindingDB Entry DOI: 10.7270/Q2MW2JPH |
More data for this Ligand-Target Pair | |
Orexin receptor type 2
(Homo sapiens (Human)) | BDBM50012613
(CHEMBL3260833)Show SMILES C[C@@H]1CCN(CCN1C(=O)c1cc(C)ccc1-n1nccn1)c1nc(N)c2cc(C)sc2n1 |r| Show InChI InChI=1S/C23H26N8OS/c1-14-4-5-19(31-25-7-8-26-31)17(12-14)22(32)30-11-10-29(9-6-15(30)2)23-27-20(24)18-13-16(3)33-21(18)28-23/h4-5,7-8,12-13,15H,6,9-11H2,1-3H3,(H2,24,27,28)/t15-/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 0.400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Displacement of [3H]radioligand from human orexin-2 receptor expressed in CHO cells after 3 hrs by scintillation counting analysis |
Bioorg Med Chem Lett 24: 2079-85 (2014)
Article DOI: 10.1016/j.bmcl.2014.03.052 BindingDB Entry DOI: 10.7270/Q2MW2JPH |
More data for this Ligand-Target Pair | |
Orexin receptor type 2
(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
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL DrugBank PC cid PC sid PDB UniChem
Patents
Similars
| DrugBank PDB Article PubMed
| 0.400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Displacement of [3H]radioligand from human orexin-2 receptor expressed in CHO cells after 3 hrs by scintillation counting analysis |
Bioorg Med Chem Lett 24: 2079-85 (2014)
Article DOI: 10.1016/j.bmcl.2014.03.052 BindingDB Entry DOI: 10.7270/Q2MW2JPH |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Orexin receptor type 2
(Homo sapiens (Human)) | BDBM202473
(US9546152, example 1)Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1nccc(C#N)c1C |r| Show InChI InChI=1S/C22H22N6O2/c1-15-7-8-18(30-21-16(2)17(13-23)9-10-24-21)14-27(15)22(29)19-5-3-4-6-20(19)28-25-11-12-26-28/h3-6,9-12,15,18H,7-8,14H2,1-2H3/t15-,18-/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 0.400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R exp... |
Bioorg Med Chem Lett 27: 1364-1370 (2017)
Article DOI: 10.1016/j.bmcl.2017.02.012 BindingDB Entry DOI: 10.7270/Q2WH2S8Q |
More data for this Ligand-Target Pair | |
Mitogen-activated protein kinase kinase kinase 14
(Homo sapiens (Human)) | BDBM158654
(US9034866, 129)Show SMILES Cc1cc(no1)[C@](C)(O)C#Cc1cc2-c3nc(cn3C3CC(C3)c2cc1F)C(N)=O |r,wU:6.7,wD:6.8,(3.31,5.03,;4.08,3.69,;3.61,2.23,;4.85,1.32,;6.1,2.23,;5.62,3.69,;4.85,-.22,;6.19,.55,;6.19,-.99,;3.52,-.99,;2.18,-1.76,;.85,-2.53,;-.48,-1.76,;-1.82,-2.53,;-3.02,-1.57,;-2.88,-.03,;-4.3,.57,;-5.31,-.59,;-4.52,-1.91,;-5.19,-3.3,;-4.52,-4.68,;-3.02,-5.03,;-3.58,-3.53,;-1.82,-4.07,;-.48,-4.84,;.85,-4.07,;2.18,-4.84,;-4.7,2.06,;-6.19,2.46,;-3.61,3.15,)| Show InChI InChI=1S/C22H19FN4O3/c1-11-5-19(26-30-11)22(2,29)4-3-12-8-16-15(9-17(12)23)13-6-14(7-13)27-10-18(20(24)28)25-21(16)27/h5,8-10,13-14,29H,6-7H2,1-2H3,(H2,24,28)/t13?,14?,22-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Similars
| Article PubMed
| 0.400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of NIK (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmc.2020.115856 BindingDB Entry DOI: 10.7270/Q2ZP49QV |
More data for this Ligand-Target Pair | |
Mitogen-activated protein kinase kinase kinase 14
(Homo sapiens (Human)) | BDBM50541592
(CHEMBL3187788)Show SMILES CC(O)(C#Cc1ccc2CCN(c2c1)c1nc(N)ncc1Cl)c1nccs1 Show InChI InChI=1S/C19H16ClN5OS/c1-19(26,17-22-7-9-27-17)6-4-12-2-3-13-5-8-25(15(13)10-12)16-14(20)11-23-18(21)24-16/h2-3,7,9-11,26H,5,8H2,1H3,(H2,21,23,24) | PDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| Purchase
MCE PC cid PC sid UniChem
| Article PubMed
| 0.400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description Inhibition of NIK (unknown origin) |
J Med Chem 63: 6748-6773 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00055 BindingDB Entry DOI: 10.7270/Q28S4TGR |
More data for this Ligand-Target Pair | |
Orexin receptor type 2
(Homo sapiens (Human)) | BDBM50233292
(CHEMBL4062167)Show SMILES COC(=O)c1cccnc1N[C@@H]1CC[C@@H](C)N(C1)C(=O)c1ccccc1-n1nccn1 |r| Show InChI InChI=1S/C22H24N6O3/c1-15-9-10-16(26-20-18(22(30)31-2)7-5-11-23-20)14-27(15)21(29)17-6-3-4-8-19(17)28-24-12-13-25-28/h3-8,11-13,15-16H,9-10,14H2,1-2H3,(H,23,26)/t15-,16-/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 0.400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck& Co.
Curated by ChEMBL
| Assay Description Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R exp... |
Bioorg Med Chem Lett 27: 1364-1370 (2017)
Article DOI: 10.1016/j.bmcl.2017.02.012 BindingDB Entry DOI: 10.7270/Q2WH2S8Q |
More data for this Ligand-Target Pair | |