Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Neuromedin-U receptor 1' and Ligand = 'BDBM50262077'   

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 (Homo sapiens (Human))	BDBM50262077 (CHEMBL4103826) Show SMILES CCCCCCCCCCCCCCCCN1CCN(CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(O)=O)CC1 |r| Show InChI InChI=1S/C99H154N26O20/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-46-123-48-50-124(51-49-123)59-84(132)113-78(60-126)92(140)115-71(41-42-81(100)129)87(135)122-79(61-127)93(141)114-69(31-23-43-108-97(102)103)85(133)111-58-83(131)112-74(55-64-36-39-68(128)40-37-64)89(137)120-76(56-65-35-38-66-29-20-21-30-67(66)53-65)91(139)118-73(52-62(2)3)88(136)119-75(54-63-27-18-17-19-28-63)90(138)117-72(33-25-45-110-99(106)107)95(143)125-47-26-34-80(125)94(142)116-70(32-24-44-109-98(104)105)86(134)121-77(96(144)145)57-82(101)130/h17-21,27-30,35-40,53,62,69-80,126-128H,4-16,22-26,31-34,41-52,54-61H2,1-3H3,(H2,100,129)(H2,101,130)(H,111,133)(H,112,131)(H,113,132)(H,114,141)(H,115,140)(H,116,142)(H,117,138)(H,118,139)(H,119,136)(H,120,137)(H,121,134)(H,122,135)(H,144,145)(H4,102,103,108)(H4,104,105,109)(H4,106,107,110)/t69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	42	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
Neuromedin-U receptor 1 (Mus musculus)	BDBM50262077 (CHEMBL4103826) Show SMILES CCCCCCCCCCCCCCCCN1CCN(CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(O)=O)CC1 |r| Show InChI InChI=1S/C99H154N26O20/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-46-123-48-50-124(51-49-123)59-84(132)113-78(60-126)92(140)115-71(41-42-81(100)129)87(135)122-79(61-127)93(141)114-69(31-23-43-108-97(102)103)85(133)111-58-83(131)112-74(55-64-36-39-68(128)40-37-64)89(137)120-76(56-65-35-38-66-29-20-21-30-67(66)53-65)91(139)118-73(52-62(2)3)88(136)119-75(54-63-27-18-17-19-28-63)90(138)117-72(33-25-45-110-99(106)107)95(143)125-47-26-34-80(125)94(142)116-70(32-24-44-109-98(104)105)86(134)121-77(96(144)145)57-82(101)130/h17-21,27-30,35-40,53,62,69-80,126-128H,4-16,22-26,31-34,41-52,54-61H2,1-3H3,(H2,100,129)(H2,101,130)(H,111,133)(H,112,131)(H,113,132)(H,114,141)(H,115,140)(H,116,142)(H,117,138)(H,118,139)(H,119,136)(H,120,137)(H,121,134)(H,122,135)(H,144,145)(H4,102,103,108)(H4,104,105,109)(H4,106,107,110)/t69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	70	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