Found 2 hits Enz. Inhib. hit(s) with Target = 'Neuromedin-U receptor 1' and Ligand = 'BDBM50262117' 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 |
|---|
Neuromedin-U receptor 1
(Mus musculus) | BDBM50262117
(CHEMBL4067577)Show SMILES CCCCC(NC(=O)[C@H](CC(C)C)NC(=O)C(C)(Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)CC[C@H](NC(=O)[C@H]1CC[C@H](CNC(C)=O)CC1)C(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)NC)C(=O)N[C@@H](CC(N)=O)C(O)=O |r,wU:103.107,85.88,68.69,wD:64.65,99.103,115.119,28.38,8.12,71.73,(74.22,-35,;74.23,-33.46,;72.89,-32.69,;72.9,-31.15,;71.55,-30.38,;70.2,-31.14,;68.85,-30.39,;68.85,-28.85,;67.51,-31.16,;67.52,-32.7,;68.85,-33.46,;70.18,-32.7,;68.85,-35.01,;66.18,-30.39,;64.84,-31.15,;64.84,-32.7,;63.52,-30.39,;62.17,-29.61,;63.51,-28.85,;64.85,-28.08,;66.18,-28.85,;67.52,-28.08,;67.52,-26.54,;66.18,-25.77,;64.85,-26.54,;62.17,-31.15,;60.85,-30.38,;60.84,-28.84,;59.51,-31.16,;59.51,-32.7,;60.84,-33.47,;62.17,-32.7,;63.51,-33.47,;63.51,-35.01,;64.86,-35.75,;62.17,-35.77,;60.84,-35.01,;58.17,-30.38,;56.85,-31.17,;56.87,-32.7,;55.51,-30.41,;54.19,-31.2,;52.84,-30.45,;51.51,-31.22,;51.51,-32.75,;50.18,-30.45,;48.85,-31.22,;47.52,-30.45,;46.19,-31.22,;44.85,-30.45,;43.52,-31.22,;42.19,-30.45,;40.86,-31.22,;39.53,-30.45,;38.19,-31.22,;36.86,-30.45,;35.53,-31.22,;34.2,-30.45,;32.86,-31.22,;31.53,-30.45,;30.2,-31.22,;30.19,-32.76,;28.86,-30.44,;27.52,-31.21,;26.19,-30.43,;24.85,-31.2,;23.52,-30.43,;23.52,-28.89,;22.19,-31.19,;22.19,-32.73,;20.85,-33.49,;19.52,-32.72,;18.19,-33.48,;16.86,-32.71,;15.51,-33.48,;14.18,-32.7,;15.51,-35.03,;19.53,-31.18,;20.86,-30.42,;26.19,-28.89,;27.53,-28.13,;24.86,-28.12,;71.55,-28.84,;70.22,-28.07,;72.89,-28.05,;72.89,-26.5,;71.55,-25.73,;71.55,-24.19,;72.89,-23.42,;72.89,-21.87,;74.24,-21.1,;75.57,-21.86,;74.24,-19.56,;74.22,-25.73,;74.22,-24.19,;75.55,-26.5,;75.71,-28.03,;77.21,-28.34,;77.99,-27.01,;76.95,-25.88,;77.28,-24.37,;76.13,-23.33,;78.75,-23.88,;78.79,-22.33,;77.48,-21.53,;77.52,-19.98,;76.2,-19.18,;76.24,-17.63,;74.93,-16.82,;74.97,-15.28,;73.57,-17.55,;72.26,-16.74,;80.14,-21.6,;81.45,-22.4,;80.18,-20.05,;81.54,-19.31,;82.86,-20.11,;84.21,-19.38,;84.26,-17.85,;85.52,-20.19,;81.59,-17.77,;80.28,-16.96,;82.93,-17.04,)| Show InChI InChI=1S/C82H131N19O22/c1-7-8-19-58(71(109)96-60(21-13-33-90-80(84)85)76(114)101-37-14-22-65(101)75(113)95-59(20-12-34-91-81(86)87-6)72(110)98-64(78(117)118)46-66(83)104)94-73(111)62(44-51(2)3)99-79(119)82(5,47-54-17-10-9-11-18-54)100-74(112)63(45-53-25-29-57(103)30-26-53)93-69(107)50-123-49-68(106)89-36-16-39-121-41-43-122-42-40-120-38-15-35-88-67(105)32-31-61(77(115)116)97-70(108)56-27-23-55(24-28-56)48-92-52(4)102/h9-11,17-18,25-26,29-30,51,55-56,58-65,103H,7-8,12-16,19-24,27-28,31-50H2,1-6H3,(H2,83,104)(H,88,105)(H,89,106)(H,92,102)(H,93,107)(H,94,111)(H,95,113)(H,96,109)(H,97,108)(H,98,110)(H,99,119)(H,100,112)(H,115,116)(H,117,118)(H4,84,85,90)(H3,86,87,91)/t55-,56-,58?,59-,60-,61-,62-,63-,64-,65-,82?/m0/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet 
| KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | >1.00E+3 | n/a | n/a | n/a | n/a |
Pharmaceutical Research Division, Takeda Pharmaceutical Company, Ltd, Fujisawa 251-8555, Japan. Electronic address: naoki.nishizawa@takeda.com.
Curated by ChEMBL
| Assay Description
Agonist activity at mouse NMUR1 expressed in CHO cells assessed as increase in intracellular calcium influx after 180 secs by Fluo 4-AM dye based FLI... |
Bioorg Med Chem Lett 27: 4626-4629 (2017)
Article DOI: 10.1016/j.bmcl.2017.09.019
BindingDB Entry DOI: 10.7270/Q24J0HMN |
More data for this
Ligand-Target Pair | |
Neuromedin-U receptor 1
(Homo sapiens (Human)) | BDBM50262117
(CHEMBL4067577)Show SMILES CCCCC(NC(=O)[C@H](CC(C)C)NC(=O)C(C)(Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)CC[C@H](NC(=O)[C@H]1CC[C@H](CNC(C)=O)CC1)C(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)NC)C(=O)N[C@@H](CC(N)=O)C(O)=O |r,wU:103.107,85.88,68.69,wD:64.65,99.103,115.119,28.38,8.12,71.73,(74.22,-35,;74.23,-33.46,;72.89,-32.69,;72.9,-31.15,;71.55,-30.38,;70.2,-31.14,;68.85,-30.39,;68.85,-28.85,;67.51,-31.16,;67.52,-32.7,;68.85,-33.46,;70.18,-32.7,;68.85,-35.01,;66.18,-30.39,;64.84,-31.15,;64.84,-32.7,;63.52,-30.39,;62.17,-29.61,;63.51,-28.85,;64.85,-28.08,;66.18,-28.85,;67.52,-28.08,;67.52,-26.54,;66.18,-25.77,;64.85,-26.54,;62.17,-31.15,;60.85,-30.38,;60.84,-28.84,;59.51,-31.16,;59.51,-32.7,;60.84,-33.47,;62.17,-32.7,;63.51,-33.47,;63.51,-35.01,;64.86,-35.75,;62.17,-35.77,;60.84,-35.01,;58.17,-30.38,;56.85,-31.17,;56.87,-32.7,;55.51,-30.41,;54.19,-31.2,;52.84,-30.45,;51.51,-31.22,;51.51,-32.75,;50.18,-30.45,;48.85,-31.22,;47.52,-30.45,;46.19,-31.22,;44.85,-30.45,;43.52,-31.22,;42.19,-30.45,;40.86,-31.22,;39.53,-30.45,;38.19,-31.22,;36.86,-30.45,;35.53,-31.22,;34.2,-30.45,;32.86,-31.22,;31.53,-30.45,;30.2,-31.22,;30.19,-32.76,;28.86,-30.44,;27.52,-31.21,;26.19,-30.43,;24.85,-31.2,;23.52,-30.43,;23.52,-28.89,;22.19,-31.19,;22.19,-32.73,;20.85,-33.49,;19.52,-32.72,;18.19,-33.48,;16.86,-32.71,;15.51,-33.48,;14.18,-32.7,;15.51,-35.03,;19.53,-31.18,;20.86,-30.42,;26.19,-28.89,;27.53,-28.13,;24.86,-28.12,;71.55,-28.84,;70.22,-28.07,;72.89,-28.05,;72.89,-26.5,;71.55,-25.73,;71.55,-24.19,;72.89,-23.42,;72.89,-21.87,;74.24,-21.1,;75.57,-21.86,;74.24,-19.56,;74.22,-25.73,;74.22,-24.19,;75.55,-26.5,;75.71,-28.03,;77.21,-28.34,;77.99,-27.01,;76.95,-25.88,;77.28,-24.37,;76.13,-23.33,;78.75,-23.88,;78.79,-22.33,;77.48,-21.53,;77.52,-19.98,;76.2,-19.18,;76.24,-17.63,;74.93,-16.82,;74.97,-15.28,;73.57,-17.55,;72.26,-16.74,;80.14,-21.6,;81.45,-22.4,;80.18,-20.05,;81.54,-19.31,;82.86,-20.11,;84.21,-19.38,;84.26,-17.85,;85.52,-20.19,;81.59,-17.77,;80.28,-16.96,;82.93,-17.04,)| Show InChI InChI=1S/C82H131N19O22/c1-7-8-19-58(71(109)96-60(21-13-33-90-80(84)85)76(114)101-37-14-22-65(101)75(113)95-59(20-12-34-91-81(86)87-6)72(110)98-64(78(117)118)46-66(83)104)94-73(111)62(44-51(2)3)99-79(119)82(5,47-54-17-10-9-11-18-54)100-74(112)63(45-53-25-29-57(103)30-26-53)93-69(107)50-123-49-68(106)89-36-16-39-121-41-43-122-42-40-120-38-15-35-88-67(105)32-31-61(77(115)116)97-70(108)56-27-23-55(24-28-56)48-92-52(4)102/h9-11,17-18,25-26,29-30,51,55-56,58-65,103H,7-8,12-16,19-24,27-28,31-50H2,1-6H3,(H2,83,104)(H,88,105)(H,89,106)(H,92,102)(H,93,107)(H,94,111)(H,95,113)(H,96,109)(H,97,108)(H,98,110)(H,99,119)(H,100,112)(H,115,116)(H,117,118)(H4,84,85,90)(H3,86,87,91)/t55-,56-,58?,59-,60-,61-,62-,63-,64-,65-,82?/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | >1.00E+3 | n/a | n/a | n/a | n/a |
Pharmaceutical Research Division, Takeda Pharmaceutical Company, Ltd, Fujisawa 251-8555, Japan. Electronic address: naoki.nishizawa@takeda.com.
Curated by ChEMBL
| Assay Description
Agonist activity at human NMUR1 expressed in CHO cells assessed as increase in intracellular calcium influx after 180 secs by Fluo 4-AM dye based FLI... |
Bioorg Med Chem Lett 27: 4626-4629 (2017)
Article DOI: 10.1016/j.bmcl.2017.09.019
BindingDB Entry DOI: 10.7270/Q24J0HMN |
More data for this
Ligand-Target Pair | |
Search and Browse
