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BDBM50076009 16-[1-hydroxy-1,2,2-trimethyl-(1R)-propyl]-15-methoxy-3-methyl-(1S,14R,15R)-13-oxa-3-azahexacyclo[13.2.2.12,8.01,6.06,14.07,12]icosa-7,9,11-trien-11-ol::CHEMBL169552

SMILES: CO[C@@]12CCC3(C[C@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5O[C@@H]2C3(CCN1C)c45

InChI Key: InChIKey=APFIBTMKZJWVHH-LKUYZAFPSA-N

Data: 3 KI  3 EC50

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 6 hits for monomerid = 50076009   
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))
BDBM50076009
PNG
(16-[1-hydroxy-1,2,2-trimethyl-(1R)-propyl]-15-meth...)
Show SMILES CO[C@@]12CCC3(C[C@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5O[C@@H]2C3(CCN1C)c45 |TLB:29:28:5:30.17.16|
Show InChI InChI=1S/C26H37NO4/c1-22(2,3)23(4,29)17-14-24-9-10-26(17,30-6)21-25(24)11-12-27(5)18(24)13-15-7-8-16(28)20(31-21)19(15)25/h7-8,17-18,21,28-29H,9-14H2,1-6H3/t17-,18+,21+,23+,24?,25?,26-/m0/s1
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0.600n/an/an/an/an/an/an/an/a



University of Bristol

Curated by ChEMBL


Assay Description
Binding affinity towards human mu opioid receptor in CHO cells 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
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50076009
PNG
(16-[1-hydroxy-1,2,2-trimethyl-(1R)-propyl]-15-meth...)
Show SMILES CO[C@@]12CCC3(C[C@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5O[C@@H]2C3(CCN1C)c45 |TLB:29:28:5:30.17.16|
Show InChI InChI=1S/C26H37NO4/c1-22(2,3)23(4,29)17-14-24-9-10-26(17,30-6)21-25(24)11-12-27(5)18(24)13-15-7-8-16(28)20(31-21)19(15)25/h7-8,17-18,21,28-29H,9-14H2,1-6H3/t17-,18+,21+,23+,24?,25?,26-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



University of Bristol

Curated by ChEMBL


Assay Description
Binding affinity towards human delta opioid receptor in CHO cells 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
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50076009
PNG
(16-[1-hydroxy-1,2,2-trimethyl-(1R)-propyl]-15-meth...)
Show SMILES CO[C@@]12CCC3(C[C@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5O[C@@H]2C3(CCN1C)c45 |TLB:29:28:5:30.17.16|
Show InChI InChI=1S/C26H37NO4/c1-22(2,3)23(4,29)17-14-24-9-10-26(17,30-6)21-25(24)11-12-27(5)18(24)13-15-7-8-16(28)20(31-21)19(15)25/h7-8,17-18,21,28-29H,9-14H2,1-6H3/t17-,18+,21+,23+,24?,25?,26-/m0/s1
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2.40n/an/an/an/an/an/an/an/a



University of Bristol

Curated by ChEMBL




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


(Homo sapiens (Human))
BDBM50076009
PNG
(16-[1-hydroxy-1,2,2-trimethyl-(1R)-propyl]-15-meth...)
Show SMILES CO[C@@]12CCC3(C[C@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5O[C@@H]2C3(CCN1C)c45 |TLB:29:28:5:30.17.16|
Show InChI InChI=1S/C26H37NO4/c1-22(2,3)23(4,29)17-14-24-9-10-26(17,30-6)21-25(24)11-12-27(5)18(24)13-15-7-8-16(28)20(31-21)19(15)25/h7-8,17-18,21,28-29H,9-14H2,1-6H3/t17-,18+,21+,23+,24?,25?,26-/m0/s1
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n/an/an/an/a 2.40n/an/an/an/a



University of Bristol

Curated by ChEMBL


Assay Description
Activity was evaluated in human kappa opioid receptors transfected with CHO cells by [35S]GTP-gamma-S, assay


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


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


(Homo sapiens (Human))
BDBM50076009
PNG
(16-[1-hydroxy-1,2,2-trimethyl-(1R)-propyl]-15-meth...)
Show SMILES CO[C@@]12CCC3(C[C@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5O[C@@H]2C3(CCN1C)c45 |TLB:29:28:5:30.17.16|
Show InChI InChI=1S/C26H37NO4/c1-22(2,3)23(4,29)17-14-24-9-10-26(17,30-6)21-25(24)11-12-27(5)18(24)13-15-7-8-16(28)20(31-21)19(15)25/h7-8,17-18,21,28-29H,9-14H2,1-6H3/t17-,18+,21+,23+,24?,25?,26-/m0/s1
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n/an/an/an/a 1.20n/an/an/an/a



University of Bristol

Curated by ChEMBL


Assay Description
Activity was evaluated in human delta opioid receptors transfected with CHO cells by [35S]GTP-gamma-S, assay


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))
BDBM50076009
PNG
(16-[1-hydroxy-1,2,2-trimethyl-(1R)-propyl]-15-meth...)
Show SMILES CO[C@@]12CCC3(C[C@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5O[C@@H]2C3(CCN1C)c45 |TLB:29:28:5:30.17.16|
Show InChI InChI=1S/C26H37NO4/c1-22(2,3)23(4,29)17-14-24-9-10-26(17,30-6)21-25(24)11-12-27(5)18(24)13-15-7-8-16(28)20(31-21)19(15)25/h7-8,17-18,21,28-29H,9-14H2,1-6H3/t17-,18+,21+,23+,24?,25?,26-/m0/s1
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n/an/an/an/a 5n/an/an/an/a



University of Bristol

Curated by ChEMBL


Assay Description
Activity was evaluated in human delta opioid receptors transfected with CHO cells by [35S]GTP-gamma-S, assay


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


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