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BDBM50216982 CHEMBL235239::UMB-97::UMB97

SMILES: CO[C@]12CC(O)[C@@]3(C[C@@H]1[C@@H](C)O)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1C)c45

InChI Key: InChIKey=ILSVNVUECQFENV-JHKYCETMSA-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 = 50216982   
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))
BDBM50216982
PNG
(CHEMBL235239 | UMB-97 | UMB97)
Show SMILES CO[C@]12CC(O)[C@@]3(C[C@@H]1[C@@H](C)O)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1C)c45 |w:4.4,TLB:9:8:22.21:3.4,TEB:5:4:22.21:7.8|
Show InChI InChI=1S/C22H29NO5/c1-11(24)13-9-21-15-8-12-4-5-14(25)18-17(12)20(21,6-7-23(15)2)19(28-18)22(13,27-3)10-16(21)26/h4-5,11,13,15-16,19,24-26H,6-10H2,1-3H3/t11-,13-,15-,16?,19-,20+,21-,22-/m1/s1
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Article
PubMed
4.30n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from cloned mu opioid receptor expressed in CHO cell membrane


Bioorg Med Chem Lett 17: 4829-31 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.050
BindingDB Entry DOI: 10.7270/Q2C8291Q
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50216982
PNG
(CHEMBL235239 | UMB-97 | UMB97)
Show SMILES CO[C@]12CC(O)[C@@]3(C[C@@H]1[C@@H](C)O)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1C)c45 |w:4.4,TLB:9:8:22.21:3.4,TEB:5:4:22.21:7.8|
Show InChI InChI=1S/C22H29NO5/c1-11(24)13-9-21-15-8-12-4-5-14(25)18-17(12)20(21,6-7-23(15)2)19(28-18)22(13,27-3)10-16(21)26/h4-5,11,13,15-16,19,24-26H,6-10H2,1-3H3/t11-,13-,15-,16?,19-,20+,21-,22-/m1/s1
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120n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from cloned delta opioid receptor expressed in CHO cell membrane


Bioorg Med Chem Lett 17: 4829-31 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.050
BindingDB Entry DOI: 10.7270/Q2C8291Q
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50216982
PNG
(CHEMBL235239 | UMB-97 | UMB97)
Show SMILES CO[C@]12CC(O)[C@@]3(C[C@@H]1[C@@H](C)O)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1C)c45 |w:4.4,TLB:9:8:22.21:3.4,TEB:5:4:22.21:7.8|
Show InChI InChI=1S/C22H29NO5/c1-11(24)13-9-21-15-8-12-4-5-14(25)18-17(12)20(21,6-7-23(15)2)19(28-18)22(13,27-3)10-16(21)26/h4-5,11,13,15-16,19,24-26H,6-10H2,1-3H3/t11-,13-,15-,16?,19-,20+,21-,22-/m1/s1
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230n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Displacement of [3H]U-69593 from cloned kappa opioid receptor expressed in CHO cell membrane


Bioorg Med Chem Lett 17: 4829-31 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.050
BindingDB Entry DOI: 10.7270/Q2C8291Q
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50216982
PNG
(CHEMBL235239 | UMB-97 | UMB97)
Show SMILES CO[C@]12CC(O)[C@@]3(C[C@@H]1[C@@H](C)O)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1C)c45 |w:4.4,TLB:9:8:22.21:3.4,TEB:5:4:22.21:7.8|
Show InChI InChI=1S/C22H29NO5/c1-11(24)13-9-21-15-8-12-4-5-14(25)18-17(12)20(21,6-7-23(15)2)19(28-18)22(13,27-3)10-16(21)26/h4-5,11,13,15-16,19,24-26H,6-10H2,1-3H3/t11-,13-,15-,16?,19-,20+,21-,22-/m1/s1
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Article
PubMed
n/an/an/an/a 57n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Agonist activity at human delta opioid receptor expressed in CHO membrane by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 4829-31 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.050
BindingDB Entry DOI: 10.7270/Q2C8291Q
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50216982
PNG
(CHEMBL235239 | UMB-97 | UMB97)
Show SMILES CO[C@]12CC(O)[C@@]3(C[C@@H]1[C@@H](C)O)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1C)c45 |w:4.4,TLB:9:8:22.21:3.4,TEB:5:4:22.21:7.8|
Show InChI InChI=1S/C22H29NO5/c1-11(24)13-9-21-15-8-12-4-5-14(25)18-17(12)20(21,6-7-23(15)2)19(28-18)22(13,27-3)10-16(21)26/h4-5,11,13,15-16,19,24-26H,6-10H2,1-3H3/t11-,13-,15-,16?,19-,20+,21-,22-/m1/s1
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Article
PubMed
n/an/an/an/a 720n/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO membrane by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 4829-31 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.050
BindingDB Entry DOI: 10.7270/Q2C8291Q
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50216982
PNG
(CHEMBL235239 | UMB-97 | UMB97)
Show SMILES CO[C@]12CC(O)[C@@]3(C[C@@H]1[C@@H](C)O)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1C)c45 |w:4.4,TLB:9:8:22.21:3.4,TEB:5:4:22.21:7.8|
Show InChI InChI=1S/C22H29NO5/c1-11(24)13-9-21-15-8-12-4-5-14(25)18-17(12)20(21,6-7-23(15)2)19(28-18)22(13,27-3)10-16(21)26/h4-5,11,13,15-16,19,24-26H,6-10H2,1-3H3/t11-,13-,15-,16?,19-,20+,21-,22-/m1/s1
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PC cid
PC sid
UniChem

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



University of Maryland

Curated by ChEMBL


Assay Description
Agonist activity at human mu opioid receptor expressed in CHO membrane by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 17: 4829-31 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.050
BindingDB Entry DOI: 10.7270/Q2C8291Q
More data for this
Ligand-Target Pair