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BDBM50381664 CHEMBL2022305

SMILES: COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)C(=O)c1csc2ccccc12

InChI Key: InChIKey=JGWKXFYZDYSKQR-GACSAELKSA-N

Data: 3 KI

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 3 hits for monomerid = 50381664   
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


(Homo sapiens (Human))
BDBM50381664
PNG
(CHEMBL2022305)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)C(=O)c1csc2ccccc12 |r|
Show InChI InChI=1S/C28H30O8S/c1-14(29)35-19-11-18(25(32)34-4)27(2)10-9-17-26(33)36-20(12-28(17,3)24(27)23(19)31)22(30)16-13-37-21-8-6-5-7-15(16)21/h5-8,13,17-20,24H,9-12H2,1-4H3/t17-,18-,19-,20-,24-,27-,28-/m0/s1
PDB

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
>1.00E+3n/an/an/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting


Bioorg Med Chem 20: 3100-10 (2012)


Article DOI: 10.1016/j.bmc.2012.02.040
BindingDB Entry DOI: 10.7270/Q27H1KK0
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50381664
PNG
(CHEMBL2022305)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)C(=O)c1csc2ccccc12 |r|
Show InChI InChI=1S/C28H30O8S/c1-14(29)35-19-11-18(25(32)34-4)27(2)10-9-17-26(33)36-20(12-28(17,3)24(27)23(19)31)22(30)16-13-37-21-8-6-5-7-15(16)21/h5-8,13,17-20,24H,9-12H2,1-4H3/t17-,18-,19-,20-,24-,27-,28-/m0/s1
PDB

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UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
>1.00E+3n/an/an/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting


Bioorg Med Chem 20: 3100-10 (2012)


Article DOI: 10.1016/j.bmc.2012.02.040
BindingDB Entry DOI: 10.7270/Q27H1KK0
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50381664
PNG
(CHEMBL2022305)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)C(=O)c1csc2ccccc12 |r|
Show InChI InChI=1S/C28H30O8S/c1-14(29)35-19-11-18(25(32)34-4)27(2)10-9-17-26(33)36-20(12-28(17,3)24(27)23(19)31)22(30)16-13-37-21-8-6-5-7-15(16)21/h5-8,13,17-20,24H,9-12H2,1-4H3/t17-,18-,19-,20-,24-,27-,28-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from human recombinant kappa opioid receptor expressed in CHO cells after 2 hrs by liquid scintillation counting


Bioorg Med Chem 20: 3100-10 (2012)


Article DOI: 10.1016/j.bmc.2012.02.040
BindingDB Entry DOI: 10.7270/Q27H1KK0
More data for this
Ligand-Target Pair