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BDBM50108487 (3R,6S,9S)-9-(4-Amino-butyl)-1-[(S)-2-amino-3-(4-hydroxy-phenyl)-propionyl]-6-benzyl-3-isopropyl-[1,4,7]triazonane-2,5,8-trione::CHEMBL307133

SMILES: CC(C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)N(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O

InChI Key: InChIKey=ATWURJJJKREKHL-OJJQZRKESA-N

Data: 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 2 hits for monomerid = 50108487   
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
Delta-type opioid receptor


(MOUSE)
BDBM50108487
PNG
((3R,6S,9S)-9-(4-Amino-butyl)-1-[(S)-2-amino-3-(4-h...)
Show SMILES CC(C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)N(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O
Show InChI InChI=1S/C29H39N5O5/c1-18(2)25-29(39)34(28(38)22(31)16-20-11-13-21(35)14-12-20)24(10-6-7-15-30)27(37)32-23(26(36)33-25)17-19-8-4-3-5-9-19/h3-5,8-9,11-14,18,22-25,35H,6-7,10,15-17,30-31H2,1-2H3,(H,32,37)(H,33,36)/t22-,23-,24-,25+/m0/s1
PDB

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KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.440n/an/an/an/an/an/a



University of Louisville

Curated by ChEMBL


Assay Description
Concentration required for 50% inhibition of electrically induced contraction of the mouse vas deferens mediated through delta opioid receptor


Bioorg Med Chem Lett 12: 213-6 (2001)


Article DOI: 10.1016/s0960-894x(01)00706-5
BindingDB Entry DOI: 10.7270/Q2W096FD
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50108487
PNG
((3R,6S,9S)-9-(4-Amino-butyl)-1-[(S)-2-amino-3-(4-h...)
Show SMILES CC(C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)N(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O
Show InChI InChI=1S/C29H39N5O5/c1-18(2)25-29(39)34(28(38)22(31)16-20-11-13-21(35)14-12-20)24(10-6-7-15-30)27(37)32-23(26(36)33-25)17-19-8-4-3-5-9-19/h3-5,8-9,11-14,18,22-25,35H,6-7,10,15-17,30-31H2,1-2H3,(H,32,37)(H,33,36)/t22-,23-,24-,25+/m0/s1
UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.200n/an/an/an/an/an/a



University of Louisville

Curated by ChEMBL


Assay Description
Concentration required for 50% inhibition of electrically induced contraction of the guinea pig ileum mediated through mu opioid receptor


Bioorg Med Chem Lett 12: 213-6 (2001)


Article DOI: 10.1016/s0960-894x(01)00706-5
BindingDB Entry DOI: 10.7270/Q2W096FD
More data for this
Ligand-Target Pair