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BDBM50262109 CHEMBL4080881

SMILES: CCCCCCCCCCCCCCCC(=O)NCCOCCOCCOCCOCCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(O)=O

InChI Key: InChIKey=QNHSHUGRSXZXIY-PNLFABGASA-N

Data: 4 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50262109   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Neuromedin-U receptor 1


(Homo sapiens (Human))		BDBM50262109
PNG
(CHEMBL4080881)
Show SMILES CCCCCCCCCCCCCCCC(=O)NCCOCCOCCOCCOCCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(O)=O |r|
Show InChI InChI=1S/C96H151N17O22/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-32-84(116)102-43-48-130-52-56-134-60-58-132-54-50-128-46-39-85(117)103-44-49-131-53-57-135-61-59-133-55-51-129-47-40-86(118)106-78(65-70-34-37-74(114)38-35-70)89(121)111-80(66-71-33-36-72-27-20-21-28-73(72)63-71)91(123)109-77(62-68(2)3)88(120)110-79(64-69-25-17-16-18-26-69)90(122)108-76(30-23-42-105-96(100)101)93(125)113-45-24-31-82(113)92(124)107-75(29-22-41-104-95(98)99)87(119)112-81(94(126)127)67-83(97)115/h16-18,20-21,25-28,33-38,63,68,75-82,114H,4-15,19,22-24,29-32,39-62,64-67H2,1-3H3,(H2,97,115)(H,102,116)(H,103,117)(H,106,118)(H,107,124)(H,108,122)(H,109,123)(H,110,120)(H,111,121)(H,112,119)(H,126,127)(H4,98,99,104)(H4,100,101,105)/t75-,76-,77-,78-,79-,80-,81-,82-/m0/s1
UniProtKB/SwissProt

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PC sid
UniChem

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Article
PubMed
n/an/an/an/a 25n/an/an/an/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 2


(Homo sapiens (Human))		BDBM50262109
PNG
(CHEMBL4080881)
Show SMILES CCCCCCCCCCCCCCCC(=O)NCCOCCOCCOCCOCCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(O)=O |r|
Show InChI InChI=1S/C96H151N17O22/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-32-84(116)102-43-48-130-52-56-134-60-58-132-54-50-128-46-39-85(117)103-44-49-131-53-57-135-61-59-133-55-51-129-47-40-86(118)106-78(65-70-34-37-74(114)38-35-70)89(121)111-80(66-71-33-36-72-27-20-21-28-73(72)63-71)91(123)109-77(62-68(2)3)88(120)110-79(64-69-25-17-16-18-26-69)90(122)108-76(30-23-42-105-96(100)101)93(125)113-45-24-31-82(113)92(124)107-75(29-22-41-104-95(98)99)87(119)112-81(94(126)127)67-83(97)115/h16-18,20-21,25-28,33-38,63,68,75-82,114H,4-15,19,22-24,29-32,39-62,64-67H2,1-3H3,(H2,97,115)(H,102,116)(H,103,117)(H,106,118)(H,107,124)(H,108,122)(H,109,123)(H,110,120)(H,111,121)(H,112,119)(H,126,127)(H4,98,99,104)(H4,100,101,105)/t75-,76-,77-,78-,79-,80-,81-,82-/m0/s1
UniProtKB/SwissProt

GoogleScholar
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PC cid
PC sid
UniChem

Patents

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Article
PubMed
n/an/an/an/a 3.80n/an/an/an/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 NMUR2 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)		BDBM50262109
PNG
(CHEMBL4080881)
Show SMILES CCCCCCCCCCCCCCCC(=O)NCCOCCOCCOCCOCCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(O)=O |r|
Show InChI InChI=1S/C96H151N17O22/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-32-84(116)102-43-48-130-52-56-134-60-58-132-54-50-128-46-39-85(117)103-44-49-131-53-57-135-61-59-133-55-51-129-47-40-86(118)106-78(65-70-34-37-74(114)38-35-70)89(121)111-80(66-71-33-36-72-27-20-21-28-73(72)63-71)91(123)109-77(62-68(2)3)88(120)110-79(64-69-25-17-16-18-26-69)90(122)108-76(30-23-42-105-96(100)101)93(125)113-45-24-31-82(113)92(124)107-75(29-22-41-104-95(98)99)87(119)112-81(94(126)127)67-83(97)115/h16-18,20-21,25-28,33-38,63,68,75-82,114H,4-15,19,22-24,29-32,39-62,64-67H2,1-3H3,(H2,97,115)(H,102,116)(H,103,117)(H,106,118)(H,107,124)(H,108,122)(H,109,123)(H,110,120)(H,111,121)(H,112,119)(H,126,127)(H4,98,99,104)(H4,100,101,105)/t75-,76-,77-,78-,79-,80-,81-,82-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
n/an/an/an/a 110n/an/an/an/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 2


(Mus musculus)		BDBM50262109
PNG
(CHEMBL4080881)
Show SMILES CCCCCCCCCCCCCCCC(=O)NCCOCCOCCOCCOCCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(O)=O |r|
Show InChI InChI=1S/C96H151N17O22/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-32-84(116)102-43-48-130-52-56-134-60-58-132-54-50-128-46-39-85(117)103-44-49-131-53-57-135-61-59-133-55-51-129-47-40-86(118)106-78(65-70-34-37-74(114)38-35-70)89(121)111-80(66-71-33-36-72-27-20-21-28-73(72)63-71)91(123)109-77(62-68(2)3)88(120)110-79(64-69-25-17-16-18-26-69)90(122)108-76(30-23-42-105-96(100)101)93(125)113-45-24-31-82(113)92(124)107-75(29-22-41-104-95(98)99)87(119)112-81(94(126)127)67-83(97)115/h16-18,20-21,25-28,33-38,63,68,75-82,114H,4-15,19,22-24,29-32,39-62,64-67H2,1-3H3,(H2,97,115)(H,102,116)(H,103,117)(H,106,118)(H,107,124)(H,108,122)(H,109,123)(H,110,120)(H,111,121)(H,112,119)(H,126,127)(H4,98,99,104)(H4,100,101,105)/t75-,76-,77-,78-,79-,80-,81-,82-/m0/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
n/an/an/an/a 1.70n/an/an/an/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 NMUR2 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