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BDBM50453225 CHEMBL2310843

SMILES: [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@H]2OCCN=S)ccc3O

InChI Key: InChIKey=JWJRPPUYZVLUJO-KXIGMZGYSA-N

Data: 4 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 4 hits for monomerid = 50453225   
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))
BDBM50453225
PNG
(CHEMBL2310843)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)OCCN=S
Show InChI InChI=1S/C22H28N2O4S/c25-15-4-3-14-11-17-22(26)6-5-16(27-10-8-23-29)20-21(22,18(14)19(15)28-20)7-9-24(17)12-13-1-2-13/h3-4,13,16-17,20,25-26H,1-2,5-12H2/t16-,17-,20+,21+,22-/m1/s1
PDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6.20n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of [3H]DPDPE binding to guinea pig brain membrane Opioid receptor delta 1 at 1.0 nM


J Med Chem 35: 2374-84 (1992)


Article DOI: 10.1021/jm00091a005
BindingDB Entry DOI: 10.7270/Q2GH9JKS
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (human))
BDBM50453225
PNG
(CHEMBL2310843)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)OCCN=S
Show InChI InChI=1S/C22H28N2O4S/c25-15-4-3-14-11-17-22(26)6-5-16(27-10-8-23-29)20-21(22,18(14)19(15)28-20)7-9-24(17)12-13-1-2-13/h3-4,13,16-17,20,25-26H,1-2,5-12H2/t16-,17-,20+,21+,22-/m1/s1
PDB

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 12n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of 0.5 nM [3H]bremazocine binding to guinea pig brain membrane opioid receptors


J Med Chem 35: 2374-84 (1992)


Article DOI: 10.1021/jm00091a005
BindingDB Entry DOI: 10.7270/Q2GH9JKS
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50453225
PNG
(CHEMBL2310843)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)OCCN=S
Show InChI InChI=1S/C22H28N2O4S/c25-15-4-3-14-11-17-22(26)6-5-16(27-10-8-23-29)20-21(22,18(14)19(15)28-20)7-9-24(17)12-13-1-2-13/h3-4,13,16-17,20,25-26H,1-2,5-12H2/t16-,17-,20+,21+,22-/m1/s1
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 34n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Displacement of 0.5 nM [3H]bremazocine from guinea pig brain membrane opioid receptor kappa with 100 nM DAGO and 100 nM DPDPE


J Med Chem 35: 2374-84 (1992)


Article DOI: 10.1021/jm00091a005
BindingDB Entry DOI: 10.7270/Q2GH9JKS
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50453225
PNG
(CHEMBL2310843)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)OCCN=S
Show InChI InChI=1S/C22H28N2O4S/c25-15-4-3-14-11-17-22(26)6-5-16(27-10-8-23-29)20-21(22,18(14)19(15)28-20)7-9-24(17)12-13-1-2-13/h3-4,13,16-17,20,25-26H,1-2,5-12H2/t16-,17-,20+,21+,22-/m1/s1
UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.30n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
inhibition of 1.0 nM [3H]- DAGO binding to guinea pig brain membrane opioid receptor mu


J Med Chem 35: 2374-84 (1992)


Article DOI: 10.1021/jm00091a005
BindingDB Entry DOI: 10.7270/Q2GH9JKS
More data for this
Ligand-Target Pair