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BDBM50399637 CHEMBL2181195

SMILES: CCCC[C@H](N(C)C(=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=BMDMUFZZAIYXAL-PUHABZHSSA-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 = 50399637   
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))
BDBM50399637
PNG
(CHEMBL2181195)
Show SMILES CCCC[C@H](N(C)C(=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/C33H49N7O6/c1-5-6-14-28(29(35)42)40(4)32(45)27(18-22-11-8-7-9-12-22)39-31(44)26(13-10-15-37-33(36)46)38-30(43)25(34)19-24-20(2)16-23(41)17-21(24)3/h7-9,11-12,16-17,25-28,41H,5-6,10,13-15,18-19,34H2,1-4H3,(H2,35,42)(H,38,43)(H,39,44)(H3,36,37,46)/t25-,26+,27-,28-/m0/s1
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PC sid
UniChem
Article
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2.92n/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))
BDBM50399637
PNG
(CHEMBL2181195)
Show SMILES CCCC[C@H](N(C)C(=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/C33H49N7O6/c1-5-6-14-28(29(35)42)40(4)32(45)27(18-22-11-8-7-9-12-22)39-31(44)26(13-10-15-37-33(36)46)38-30(43)25(34)19-24-20(2)16-23(41)17-21(24)3/h7-9,11-12,16-17,25-28,41H,5-6,10,13-15,18-19,34H2,1-4H3,(H2,35,42)(H,38,43)(H,39,44)(H3,36,37,46)/t25-,26+,27-,28-/m0/s1
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5.03n/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))
BDBM50399637
PNG
(CHEMBL2181195)
Show SMILES CCCC[C@H](N(C)C(=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/C33H49N7O6/c1-5-6-14-28(29(35)42)40(4)32(45)27(18-22-11-8-7-9-12-22)39-31(44)26(13-10-15-37-33(36)46)38-30(43)25(34)19-24-20(2)16-23(41)17-21(24)3/h7-9,11-12,16-17,25-28,41H,5-6,10,13-15,18-19,34H2,1-4H3,(H2,35,42)(H,38,43)(H,39,44)(H3,36,37,46)/t25-,26+,27-,28-/m0/s1
PDB

UniProtKB/SwissProt

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PC sid
UniChem
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>10n/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
Delta-type opioid receptor


(MOUSE)
BDBM50399637
PNG
(CHEMBL2181195)
Show SMILES CCCC[C@H](N(C)C(=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/C33H49N7O6/c1-5-6-14-28(29(35)42)40(4)32(45)27(18-22-11-8-7-9-12-22)39-31(44)26(13-10-15-37-33(36)46)38-30(43)25(34)19-24-20(2)16-23(41)17-21(24)3/h7-9,11-12,16-17,25-28,41H,5-6,10,13-15,18-19,34H2,1-4H3,(H2,35,42)(H,38,43)(H,39,44)(H3,36,37,46)/t25-,26+,27-,28-/m0/s1
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PC sid
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n/an/a 1.5n/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
Mu-type opioid receptor


(GUINEA PIG)
BDBM50399637
PNG
(CHEMBL2181195)
Show SMILES CCCC[C@H](N(C)C(=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/C33H49N7O6/c1-5-6-14-28(29(35)42)40(4)32(45)27(18-22-11-8-7-9-12-22)39-31(44)26(13-10-15-37-33(36)46)38-30(43)25(34)19-24-20(2)16-23(41)17-21(24)3/h7-9,11-12,16-17,25-28,41H,5-6,10,13-15,18-19,34H2,1-4H3,(H2,35,42)(H,38,43)(H,39,44)(H3,36,37,46)/t25-,26+,27-,28-/m0/s1
UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.650n/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