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2 similar compounds to monomer 50005549

Compile data set for download or QSAR
Wt: 560.3
BDBM50445186
Wt: 280.3
BDBM50005557

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50445186,50005557   
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
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50445186
PNG
(CHEMBL3103202)
Show SMILES COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)c1ccccc1)N2CCc1ccc(N=[N+]=[N-])c(I)c1
Show InChI InChI=1S/C24H25IN4O4/c1-32-24(31)22-20-10-8-17(14-21(22)33-23(30)16-5-3-2-4-6-16)29(20)12-11-15-7-9-19(27-28-26)18(25)13-15/h2-7,9,13,17,20-22H,8,10-12,14H2,1H3/t17-,20+,21-,22+/m0/s1
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Article
PubMed
n/an/an/a 11n/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Westf£lischen Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [125I]N-IACoc from sigma 1 receptor (unknown origin)


J Med Chem 56: 9809-19 (2013)


Article DOI: 10.1021/jm400660u
BindingDB Entry DOI: 10.7270/Q2QN688V
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50005557
PNG
(CHEMBL4087761)
Show SMILES Cc1cccc(c1)C(=O)NCC1NCCc2ccccc12
Show InChI InChI=1S/C17H20N4O4/c1-21-12-7-8-13(21)15(17(23)24-2)14(9-12)25-16(22)10-3-5-11(6-4-10)19-20-18/h3-6,12-15H,7-9H2,1-2H3/t12-,13?,14+,15?/m1/s1
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KEGG

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PC sid
UniChem

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Article
PubMed
n/an/an/an/a 370n/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Agonist activity at human MOR expressed in CHO-K1 cells co-expressing Galpha 15 assessed as increase in intracellular calcium release incubated for 1...


Eur J Med Chem 126: 202-217 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.003
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50005557
PNG
(CHEMBL4087761)
Show SMILES Cc1cccc(c1)C(=O)NCC1NCCc2ccccc12
Show InChI InChI=1S/C17H20N4O4/c1-21-12-7-8-13(21)15(17(23)24-2)14(9-12)25-16(22)10-3-5-11(6-4-10)19-20-18/h3-6,12-15H,7-9H2,1-2H3/t12-,13?,14+,15?/m1/s1
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KEGG

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UniChem

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Article
PubMed
n/an/a 140n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Agonist activity at human KOR expressed in HEK293 cells assessed as inhibition of forskolin-induced adenylyl cyclase-mediated cAMP accumulation after...


Eur J Med Chem 126: 202-217 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.003
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50005557
PNG
(CHEMBL4087761)
Show SMILES Cc1cccc(c1)C(=O)NCC1NCCc2ccccc12
Show InChI InChI=1S/C17H20N4O4/c1-21-12-7-8-13(21)15(17(23)24-2)14(9-12)25-16(22)10-3-5-11(6-4-10)19-20-18/h3-6,12-15H,7-9H2,1-2H3/t12-,13?,14+,15?/m1/s1
PDB

NCI pathway
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KEGG

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PC sid
UniChem

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Article
PubMed
n/an/a 1.27E+3n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Agonist activity at human MOR expressed in HEK293 cells assessed as inhibition of forskolin-induced adenylyl cyclase-mediated cAMP accumulation after...


Eur J Med Chem 126: 202-217 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.003
More data for this
Ligand-Target Pair