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BDBM50508423 CHEMBL4449491

SMILES: N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C12CC3CC(CC(C3)C1)C2)C(N)=O

InChI Key: InChIKey=HFQCMAZSXNBPRQ-LKKGPLLNSA-N

Data: 2 IC50  6 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 8 hits for monomerid = 50508423   
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
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50508423
PNG
(CHEMBL4449491)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C12CC3CC(CC(C3)C1)C2)C(N)=O |r,TLB:70:72:79:75.76.77,81:72:79:75.76.77,THB:81:76:73.72.80:79,77:76:73:80.78.79,77:78:73:75.81.76|
Show InChI InChI=1S/C64H84N12O9/c65-48(33-43-23-25-47(77)26-24-43)61(84)76-29-13-22-54(76)60(83)74-53(36-42-18-8-3-9-19-42)59(82)73-52(35-41-16-6-2-7-17-41)58(81)71-49(55(66)78)20-10-11-27-69-56(79)51(34-40-14-4-1-5-15-40)72-57(80)50(21-12-28-70-63(67)68)75-62(85)64-37-44-30-45(38-64)32-46(31-44)39-64/h1-9,14-19,23-26,44-46,48-54,77H,10-13,20-22,27-39,65H2,(H2,66,78)(H,69,79)(H,71,81)(H,72,80)(H,73,82)(H,74,83)(H,75,85)(H4,67,68,70)/t44?,45?,46?,48-,49-,50-,51-,52-,53-,54-,64?/m0/s1
PDB

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n/an/an/an/a 1.77E+3n/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Agonist activity at mu-opioid receptor (unknown origin) expressed in HEK293A cells assessed as inhibition of forskolin-induced cAMP accumulation meas...

Bioorg Med Chem 27: 630-643 (2019)


Article DOI: 10.1016/j.bmc.2019.01.003
More data for this
Ligand-Target Pair
Neuropeptide FF receptor 2


(Homo sapiens (Human))		BDBM50508423
PNG
(CHEMBL4449491)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C12CC3CC(CC(C3)C1)C2)C(N)=O |r,TLB:70:72:79:75.76.77,81:72:79:75.76.77,THB:81:76:73.72.80:79,77:76:73:80.78.79,77:78:73:75.81.76|
Show InChI InChI=1S/C64H84N12O9/c65-48(33-43-23-25-47(77)26-24-43)61(84)76-29-13-22-54(76)60(83)74-53(36-42-18-8-3-9-19-42)59(82)73-52(35-41-16-6-2-7-17-41)58(81)71-49(55(66)78)20-10-11-27-69-56(79)51(34-40-14-4-1-5-15-40)72-57(80)50(21-12-28-70-63(67)68)75-62(85)64-37-44-30-45(38-64)32-46(31-44)39-64/h1-9,14-19,23-26,44-46,48-54,77H,10-13,20-22,27-39,65H2,(H2,66,78)(H,69,79)(H,71,81)(H,72,80)(H,73,82)(H,74,83)(H,75,85)(H4,67,68,70)/t44?,45?,46?,48-,49-,50-,51-,52-,53-,54-,64?/m0/s1
UniProtKB/SwissProt

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n/an/an/an/a 158n/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Agonist activity at NPFF2 receptor (unknown origin) expressed in HEK293A cells assessed as inhibition of forskolin-stimulated cAMP accumulation measu...

Bioorg Med Chem 27: 630-643 (2019)


Article DOI: 10.1016/j.bmc.2019.01.003
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))		BDBM50508423
PNG
(CHEMBL4449491)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C12CC3CC(CC(C3)C1)C2)C(N)=O |r,TLB:70:72:79:75.76.77,81:72:79:75.76.77,THB:81:76:73.72.80:79,77:76:73:80.78.79,77:78:73:75.81.76|
Show InChI InChI=1S/C64H84N12O9/c65-48(33-43-23-25-47(77)26-24-43)61(84)76-29-13-22-54(76)60(83)74-53(36-42-18-8-3-9-19-42)59(82)73-52(35-41-16-6-2-7-17-41)58(81)71-49(55(66)78)20-10-11-27-69-56(79)51(34-40-14-4-1-5-15-40)72-57(80)50(21-12-28-70-63(67)68)75-62(85)64-37-44-30-45(38-64)32-46(31-44)39-64/h1-9,14-19,23-26,44-46,48-54,77H,10-13,20-22,27-39,65H2,(H2,66,78)(H,69,79)(H,71,81)(H,72,80)(H,73,82)(H,74,83)(H,75,85)(H4,67,68,70)/t44?,45?,46?,48-,49-,50-,51-,52-,53-,54-,64?/m0/s1
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n/an/an/an/a 2.24E+3n/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Agonist activity at delta-opioid receptor (unknown origin) expressed in HEK293A cells assessed as inhibition of forskolin-induced cAMP accumulation m...

Bioorg Med Chem 27: 630-643 (2019)


Article DOI: 10.1016/j.bmc.2019.01.003
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50508423
PNG
(CHEMBL4449491)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C12CC3CC(CC(C3)C1)C2)C(N)=O |r,TLB:70:72:79:75.76.77,81:72:79:75.76.77,THB:81:76:73.72.80:79,77:76:73:80.78.79,77:78:73:75.81.76|
Show InChI InChI=1S/C64H84N12O9/c65-48(33-43-23-25-47(77)26-24-43)61(84)76-29-13-22-54(76)60(83)74-53(36-42-18-8-3-9-19-42)59(82)73-52(35-41-16-6-2-7-17-41)58(81)71-49(55(66)78)20-10-11-27-69-56(79)51(34-40-14-4-1-5-15-40)72-57(80)50(21-12-28-70-63(67)68)75-62(85)64-37-44-30-45(38-64)32-46(31-44)39-64/h1-9,14-19,23-26,44-46,48-54,77H,10-13,20-22,27-39,65H2,(H2,66,78)(H,69,79)(H,71,81)(H,72,80)(H,73,82)(H,74,83)(H,75,85)(H4,67,68,70)/t44?,45?,46?,48-,49-,50-,51-,52-,53-,54-,64?/m0/s1
PDB

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n/an/an/an/a 1.59E+3n/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Agonist activity at mu-opioid receptor (unknown origin) expressed in HEK293A cells assessed as inhibition of forskolin-induced cAMP accumulation meas...

Bioorg Med Chem 27: 630-643 (2019)


Article DOI: 10.1016/j.bmc.2019.01.003
More data for this
Ligand-Target Pair
Neuropeptide FF receptor 2


(Homo sapiens (Human))		BDBM50508423
PNG
(CHEMBL4449491)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C12CC3CC(CC(C3)C1)C2)C(N)=O |r,TLB:70:72:79:75.76.77,81:72:79:75.76.77,THB:81:76:73.72.80:79,77:76:73:80.78.79,77:78:73:75.81.76|
Show InChI InChI=1S/C64H84N12O9/c65-48(33-43-23-25-47(77)26-24-43)61(84)76-29-13-22-54(76)60(83)74-53(36-42-18-8-3-9-19-42)59(82)73-52(35-41-16-6-2-7-17-41)58(81)71-49(55(66)78)20-10-11-27-69-56(79)51(34-40-14-4-1-5-15-40)72-57(80)50(21-12-28-70-63(67)68)75-62(85)64-37-44-30-45(38-64)32-46(31-44)39-64/h1-9,14-19,23-26,44-46,48-54,77H,10-13,20-22,27-39,65H2,(H2,66,78)(H,69,79)(H,71,81)(H,72,80)(H,73,82)(H,74,83)(H,75,85)(H4,67,68,70)/t44?,45?,46?,48-,49-,50-,51-,52-,53-,54-,64?/m0/s1
UniProtKB/SwissProt

antibodypedia
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AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 520n/an/an/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Antagonist activity at NPFF2 receptor (unknown origin) expressed in HEK293A cells assessed as reversal of NPPF induced inhibition of forskolin-stimul...

Bioorg Med Chem 27: 630-643 (2019)


Article DOI: 10.1016/j.bmc.2019.01.003
More data for this
Ligand-Target Pair
Neuropeptide FF receptor 2


(Homo sapiens (Human))		BDBM50508423
PNG
(CHEMBL4449491)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C12CC3CC(CC(C3)C1)C2)C(N)=O |r,TLB:70:72:79:75.76.77,81:72:79:75.76.77,THB:81:76:73.72.80:79,77:76:73:80.78.79,77:78:73:75.81.76|
Show InChI InChI=1S/C64H84N12O9/c65-48(33-43-23-25-47(77)26-24-43)61(84)76-29-13-22-54(76)60(83)74-53(36-42-18-8-3-9-19-42)59(82)73-52(35-41-16-6-2-7-17-41)58(81)71-49(55(66)78)20-10-11-27-69-56(79)51(34-40-14-4-1-5-15-40)72-57(80)50(21-12-28-70-63(67)68)75-62(85)64-37-44-30-45(38-64)32-46(31-44)39-64/h1-9,14-19,23-26,44-46,48-54,77H,10-13,20-22,27-39,65H2,(H2,66,78)(H,69,79)(H,71,81)(H,72,80)(H,73,82)(H,74,83)(H,75,85)(H4,67,68,70)/t44?,45?,46?,48-,49-,50-,51-,52-,53-,54-,64?/m0/s1
UniProtKB/SwissProt

antibodypedia
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PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 170n/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Agonist activity at NPFF2 receptor (unknown origin) expressed in HEK293A cells assessed as inhibition of forskolin-stimulated cAMP accumulation measu...

Bioorg Med Chem 27: 630-643 (2019)


Article DOI: 10.1016/j.bmc.2019.01.003
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))		BDBM50508423
PNG
(CHEMBL4449491)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C12CC3CC(CC(C3)C1)C2)C(N)=O |r,TLB:70:72:79:75.76.77,81:72:79:75.76.77,THB:81:76:73.72.80:79,77:76:73:80.78.79,77:78:73:75.81.76|
Show InChI InChI=1S/C64H84N12O9/c65-48(33-43-23-25-47(77)26-24-43)61(84)76-29-13-22-54(76)60(83)74-53(36-42-18-8-3-9-19-42)59(82)73-52(35-41-16-6-2-7-17-41)58(81)71-49(55(66)78)20-10-11-27-69-56(79)51(34-40-14-4-1-5-15-40)72-57(80)50(21-12-28-70-63(67)68)75-62(85)64-37-44-30-45(38-64)32-46(31-44)39-64/h1-9,14-19,23-26,44-46,48-54,77H,10-13,20-22,27-39,65H2,(H2,66,78)(H,69,79)(H,71,81)(H,72,80)(H,73,82)(H,74,83)(H,75,85)(H4,67,68,70)/t44?,45?,46?,48-,49-,50-,51-,52-,53-,54-,64?/m0/s1
PDB

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n/an/an/an/a 2.00E+3n/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Agonist activity at delta-opioid receptor (unknown origin) expressed in HEK293A cells assessed as inhibition of forskolin-induced cAMP accumulation m...

Bioorg Med Chem 27: 630-643 (2019)


Article DOI: 10.1016/j.bmc.2019.01.003
More data for this
Ligand-Target Pair
Neuropeptide FF receptor 1


(Homo sapiens (Human))		BDBM50508423
PNG
(CHEMBL4449491)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C12CC3CC(CC(C3)C1)C2)C(N)=O |r,TLB:70:72:79:75.76.77,81:72:79:75.76.77,THB:81:76:73.72.80:79,77:76:73:80.78.79,77:78:73:75.81.76|
Show InChI InChI=1S/C64H84N12O9/c65-48(33-43-23-25-47(77)26-24-43)61(84)76-29-13-22-54(76)60(83)74-53(36-42-18-8-3-9-19-42)59(82)73-52(35-41-16-6-2-7-17-41)58(81)71-49(55(66)78)20-10-11-27-69-56(79)51(34-40-14-4-1-5-15-40)72-57(80)50(21-12-28-70-63(67)68)75-62(85)64-37-44-30-45(38-64)32-46(31-44)39-64/h1-9,14-19,23-26,44-46,48-54,77H,10-13,20-22,27-39,65H2,(H2,66,78)(H,69,79)(H,71,81)(H,72,80)(H,73,82)(H,74,83)(H,75,85)(H4,67,68,70)/t44?,45?,46?,48-,49-,50-,51-,52-,53-,54-,64?/m0/s1
Reactome pathway
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n/an/a 520n/an/an/an/an/an/a



Lanzhou University

Curated by ChEMBL


Assay Description
Antagonist activity at NPFF1 receptor (unknown origin) expressed in HEK293A cells assessed as reversal of NPPF induced inhibition of forskolin-stimul...

Bioorg Med Chem 27: 630-643 (2019)


Article DOI: 10.1016/j.bmc.2019.01.003
More data for this
Ligand-Target Pair