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BDBM50170668 CHEMBL191014::Nicotinic acid (3S,4aR,4bS,6S,8R,8aR,10aR)-3-furan-3-yl-8-methoxycarbonyl-4a,8a-dimethyl-1,5-dioxo-dodecahydro-2-oxa-phenanthren-6-yl ester

SMILES: COC(=O)[C@@H]1C[C@H](OC(=O)c2cccnc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1

InChI Key: InChIKey=VAQGZHWWAOIWTA-ARAVYLIXSA-N

Data: 3 KI  2 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 5 hits for monomerid = 50170668   
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))
BDBM50170668
PNG
(CHEMBL191014 | Nicotinic acid (3S,4aR,4bS,6S,8R,8a...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(=O)c2cccnc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C27H29NO8/c1-26-8-6-17-25(32)36-20(16-7-10-34-14-16)12-27(17,2)22(26)21(29)19(11-18(26)24(31)33-3)35-23(30)15-5-4-9-28-13-15/h4-5,7,9-10,13-14,17-20,22H,6,8,11-12H2,1-3H3/t17-,18-,19-,20-,22-,26-,27-/m0/s1
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Article
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73n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Inhibition of [125I]- IOXY binding to human Opioid receptor mu1


J Med Chem 48: 4765-71 (2005)


Article DOI: 10.1021/jm048963m
BindingDB Entry DOI: 10.7270/Q2DN44KP
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50170668
PNG
(CHEMBL191014 | Nicotinic acid (3S,4aR,4bS,6S,8R,8a...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(=O)c2cccnc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C27H29NO8/c1-26-8-6-17-25(32)36-20(16-7-10-34-14-16)12-27(17,2)22(26)21(29)19(11-18(26)24(31)33-3)35-23(30)15-5-4-9-28-13-15/h4-5,7,9-10,13-14,17-20,22H,6,8,11-12H2,1-3H3/t17-,18-,19-,20-,22-,26-,27-/m0/s1
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1.93E+3n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Inhibition of [125I]- IOXY binding to human Opioid receptor kappa1


J Med Chem 48: 4765-71 (2005)


Article DOI: 10.1021/jm048963m
BindingDB Entry DOI: 10.7270/Q2DN44KP
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50170668
PNG
(CHEMBL191014 | Nicotinic acid (3S,4aR,4bS,6S,8R,8a...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(=O)c2cccnc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C27H29NO8/c1-26-8-6-17-25(32)36-20(16-7-10-34-14-16)12-27(17,2)22(26)21(29)19(11-18(26)24(31)33-3)35-23(30)15-5-4-9-28-13-15/h4-5,7,9-10,13-14,17-20,22H,6,8,11-12H2,1-3H3/t17-,18-,19-,20-,22-,26-,27-/m0/s1
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4.82E+3n/an/an/an/an/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Inhibition of [125I]- IOXY binding to human Opioid receptor delta1


J Med Chem 48: 4765-71 (2005)


Article DOI: 10.1021/jm048963m
BindingDB Entry DOI: 10.7270/Q2DN44KP
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50170668
PNG
(CHEMBL191014 | Nicotinic acid (3S,4aR,4bS,6S,8R,8a...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(=O)c2cccnc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C27H29NO8/c1-26-8-6-17-25(32)36-20(16-7-10-34-14-16)12-27(17,2)22(26)21(29)19(11-18(26)24(31)33-3)35-23(30)15-5-4-9-28-13-15/h4-5,7,9-10,13-14,17-20,22H,6,8,11-12H2,1-3H3/t17-,18-,19-,20-,22-,26-,27-/m0/s1
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n/an/an/an/a 2.10E+3n/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Stimulation of [35S]-GTP-gammaS, binding to Opioid receptor mu1 expressed in CHO cells; ND = Not determined


J Med Chem 48: 4765-71 (2005)


Article DOI: 10.1021/jm048963m
BindingDB Entry DOI: 10.7270/Q2DN44KP
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50170668
PNG
(CHEMBL191014 | Nicotinic acid (3S,4aR,4bS,6S,8R,8a...)
Show SMILES COC(=O)[C@@H]1C[C@H](OC(=O)c2cccnc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
Show InChI InChI=1S/C27H29NO8/c1-26-8-6-17-25(32)36-20(16-7-10-34-14-16)12-27(17,2)22(26)21(29)19(11-18(26)24(31)33-3)35-23(30)15-5-4-9-28-13-15/h4-5,7,9-10,13-14,17-20,22H,6,8,11-12H2,1-3H3/t17-,18-,19-,20-,22-,26-,27-/m0/s1
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n/an/an/an/a 5.74E+3n/an/an/an/a



The University of Iowa

Curated by ChEMBL


Assay Description
Stimulation of [35S]-GTP-gammaS, binding to Opioid receptor kappa1 expressed in CHO cells


J Med Chem 48: 4765-71 (2005)


Article DOI: 10.1021/jm048963m
BindingDB Entry DOI: 10.7270/Q2DN44KP
More data for this
Ligand-Target Pair