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BDBM50399641 CHEMBL2181199

SMILES: CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(N)=O

InChI Key: InChIKey=LFUXXORPCPSVPB-NFGXINMFSA-N

Data: 3 KI  2 IC50

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 5 hits for monomerid = 50399641   
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
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50399641
PNG
(CHEMBL2181199)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(N)=O |r|
Show InChI InChI=1S/C32H47N7O6/c1-4-5-12-25(28(34)41)37-31(44)27(17-21-10-7-6-8-11-21)39-30(43)26(13-9-14-36-32(35)45)38-29(42)24(33)18-23-19(2)15-22(40)16-20(23)3/h6-8,10-11,15-16,24-27,40H,4-5,9,12-14,17-18,33H2,1-3H3,(H2,34,41)(H,37,44)(H,38,42)(H,39,43)(H3,35,36,45)/t24-,25-,26+,27-/m0/s1
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PC cid
PC sid
UniChem
Article
PubMed
0.790n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes after 2 hrs


J Med Chem 55: 9549-61 (2012)


Article DOI: 10.1021/jm3008079
BindingDB Entry DOI: 10.7270/Q2TM7C82
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50399641
PNG
(CHEMBL2181199)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(N)=O |r|
Show InChI InChI=1S/C32H47N7O6/c1-4-5-12-25(28(34)41)37-31(44)27(17-21-10-7-6-8-11-21)39-30(43)26(13-9-14-36-32(35)45)38-29(42)24(33)18-23-19(2)15-22(40)16-20(23)3/h6-8,10-11,15-16,24-27,40H,4-5,9,12-14,17-18,33H2,1-3H3,(H2,34,41)(H,37,44)(H,38,42)(H,39,43)(H3,35,36,45)/t24-,25-,26+,27-/m0/s1
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3.98n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes after 2 hrs


J Med Chem 55: 9549-61 (2012)


Article DOI: 10.1021/jm3008079
BindingDB Entry DOI: 10.7270/Q2TM7C82
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50399641
PNG
(CHEMBL2181199)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(N)=O |r|
Show InChI InChI=1S/C32H47N7O6/c1-4-5-12-25(28(34)41)37-31(44)27(17-21-10-7-6-8-11-21)39-30(43)26(13-9-14-36-32(35)45)38-29(42)24(33)18-23-19(2)15-22(40)16-20(23)3/h6-8,10-11,15-16,24-27,40H,4-5,9,12-14,17-18,33H2,1-3H3,(H2,34,41)(H,37,44)(H,38,42)(H,39,43)(H3,35,36,45)/t24-,25-,26+,27-/m0/s1
PDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
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98.5n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig ileum membranes after 2 hrs


J Med Chem 55: 9549-61 (2012)


Article DOI: 10.1021/jm3008079
BindingDB Entry DOI: 10.7270/Q2TM7C82
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50399641
PNG
(CHEMBL2181199)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(N)=O |r|
Show InChI InChI=1S/C32H47N7O6/c1-4-5-12-25(28(34)41)37-31(44)27(17-21-10-7-6-8-11-21)39-30(43)26(13-9-14-36-32(35)45)38-29(42)24(33)18-23-19(2)15-22(40)16-20(23)3/h6-8,10-11,15-16,24-27,40H,4-5,9,12-14,17-18,33H2,1-3H3,(H2,34,41)(H,37,44)(H,38,42)(H,39,43)(H3,35,36,45)/t24-,25-,26+,27-/m0/s1
UniProtKB/SwissProt

B.MOAD
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.890n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Agonist activity at mu opioid receptor in guinea pig ileum


J Med Chem 55: 9549-61 (2012)


Article DOI: 10.1021/jm3008079
BindingDB Entry DOI: 10.7270/Q2TM7C82
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50399641
PNG
(CHEMBL2181199)
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(N)=O |r|
Show InChI InChI=1S/C32H47N7O6/c1-4-5-12-25(28(34)41)37-31(44)27(17-21-10-7-6-8-11-21)39-30(43)26(13-9-14-36-32(35)45)38-29(42)24(33)18-23-19(2)15-22(40)16-20(23)3/h6-8,10-11,15-16,24-27,40H,4-5,9,12-14,17-18,33H2,1-3H3,(H2,34,41)(H,37,44)(H,38,42)(H,39,43)(H3,35,36,45)/t24-,25-,26+,27-/m0/s1
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n/an/a 4.70n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Agonist activity at delta opioid receptor in mouse vas deferens


J Med Chem 55: 9549-61 (2012)


Article DOI: 10.1021/jm3008079
BindingDB Entry DOI: 10.7270/Q2TM7C82
More data for this
Ligand-Target Pair