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BDBM50142700 CHEMBL326684

SMILES: [H][C@@]12Cc3ccc(O)c4O[C@@]5(C)C(=O)CC[C@]1(OC)[C@@]5(CCN2C)c34

InChI Key: InChIKey=DENICFHULARDRG-UMQKIBKFNA-N

Data: 3 KI

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   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50142700   
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))
BDBM50142700
PNG
(CHEMBL326684)
Show SMILES CO[C@]12CCC(=O)[C@]3(C)Oc4c5c(C[C@H]1N(C)CC[C@@]235)ccc4O
Show InChI InChI=1/C19H23NO4/c1-17-14(22)6-7-19(23-3)13-10-11-4-5-12(21)16(24-17)15(11)18(17,19)8-9-20(13)2/h4-5,13,21H,6-10H2,1-3H3/t13-,17+,18+,19-/s2
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PC cid
PC sid
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Similars

PubMed
0.0100n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Binding affinity at mu opioid receptor (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (human))
BDBM50142700
PNG
(CHEMBL326684)
Show SMILES CO[C@]12CCC(=O)[C@]3(C)Oc4c5c(C[C@H]1N(C)CC[C@@]235)ccc4O
Show InChI InChI=1/C19H23NO4/c1-17-14(22)6-7-19(23-3)13-10-11-4-5-12(21)16(24-17)15(11)18(17,19)8-9-20(13)2/h4-5,13,21H,6-10H2,1-3H3/t13-,17+,18+,19-/s2
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antibodypedia
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UniChem

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PubMed
13n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Binding affinity at delta opioid receptor (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50142700
PNG
(CHEMBL326684)
Show SMILES CO[C@]12CCC(=O)[C@]3(C)Oc4c5c(C[C@H]1N(C)CC[C@@]235)ccc4O
Show InChI InChI=1/C19H23NO4/c1-17-14(22)6-7-19(23-3)13-10-11-4-5-12(21)16(24-17)15(11)18(17,19)8-9-20(13)2/h4-5,13,21H,6-10H2,1-3H3/t13-,17+,18+,19-/s2
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PubMed
25n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Binding affinity to kappa opioid receptor (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair