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BDBM50076010 3,17,17,18-tetramethyl-13,16-dioxa-3-azaheptacyclo[13.5.2.12,8.01,6.06,14.07,12.015,19]tricosa-7,9,11-trien-11-ol::CHEMBL169367

SMILES: CC1C2CC34CCC2(OC1(C)C)C1Oc2c5c(CC3N(C)CCC415)ccc2O

InChI Key: InChIKey=NXPVKARTMAUCTN-UHFFFAOYSA-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 = 50076010   
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/kappa opioid receptor


(GUINEA PIG)
BDBM50076010
PNG
(3,17,17,18-tetramethyl-13,16-dioxa-3-azaheptacyclo...)
Show SMILES CC1C2CC34CCC2(OC1(C)C)C1Oc2c5c(CC3N(C)CCC415)ccc2O |TLB:5:4:15.16.17:19.22.21,14:15:4:19.22.21,20:19:4:15.16.17|
Show InChI InChI=1S/C24H31NO3/c1-13-15-12-22-7-8-24(15,28-21(13,2)3)20-23(22)9-10-25(4)17(22)11-14-5-6-16(26)19(27-20)18(14)23/h5-6,13,15,17,20,26H,7-12H2,1-4H3
UniProtKB/SwissProt

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PC cid
PC sid
UniChem
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0.5n/an/an/an/an/an/an/an/a



University of Bristol

Curated by ChEMBL


Assay Description
Binding affinity towards mu opioid receptor in guinea pig brain membranes using [3H]- DAMGO as radioligand


Bioorg Med Chem Lett 9: 831-4 (1999)


BindingDB Entry DOI: 10.7270/Q2FT8MJK
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50076010
PNG
(3,17,17,18-tetramethyl-13,16-dioxa-3-azaheptacyclo...)
Show SMILES CC1C2CC34CCC2(OC1(C)C)C1Oc2c5c(CC3N(C)CCC415)ccc2O |TLB:5:4:15.16.17:19.22.21,14:15:4:19.22.21,20:19:4:15.16.17|
Show InChI InChI=1S/C24H31NO3/c1-13-15-12-22-7-8-24(15,28-21(13,2)3)20-23(22)9-10-25(4)17(22)11-14-5-6-16(26)19(27-20)18(14)23/h5-6,13,15,17,20,26H,7-12H2,1-4H3
PDB

UniProtKB/SwissProt

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2.60n/an/an/an/an/an/an/an/a



University of Bristol

Curated by ChEMBL


Assay Description
Binding affinity towards kappa opioid receptor in guinea pig brain membranes using [3H]- U-69,593 as radioligand


Bioorg Med Chem Lett 9: 831-4 (1999)


BindingDB Entry DOI: 10.7270/Q2FT8MJK
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50076010
PNG
(3,17,17,18-tetramethyl-13,16-dioxa-3-azaheptacyclo...)
Show SMILES CC1C2CC34CCC2(OC1(C)C)C1Oc2c5c(CC3N(C)CCC415)ccc2O |TLB:5:4:15.16.17:19.22.21,14:15:4:19.22.21,20:19:4:15.16.17|
Show InChI InChI=1S/C24H31NO3/c1-13-15-12-22-7-8-24(15,28-21(13,2)3)20-23(22)9-10-25(4)17(22)11-14-5-6-16(26)19(27-20)18(14)23/h5-6,13,15,17,20,26H,7-12H2,1-4H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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UniChem
PubMed
4.40n/an/an/an/an/an/an/an/a



University of Bristol

Curated by ChEMBL


Assay Description
Binding affinity towards delta opioid receptor in guinea pig brain membranes using [3H]- CI-DPDPE as radioligand


Bioorg Med Chem Lett 9: 831-4 (1999)


BindingDB Entry DOI: 10.7270/Q2FT8MJK
More data for this
Ligand-Target Pair