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BDBM50212293 (1S,9R,10R)-5-amino-20-(cyclopropylmethyl)-6-thia-4,20-diazapentacyclo[8.7.3.0^{1,9}.0^{3,7}.0^{12,17}]icosa-3(7),4,12(17),13,15-pentaen-15-ol::CHEMBL226217

SMILES: Nc1nc2C[C@]34CCN(CC5CC5)[C@H](Cc5ccc(O)cc35)[C@@H]4Cc2s1

InChI Key: InChIKey=HBUZKCMRMAMMDZ-YRISNDGFSA-N

Data: 3 KI  1 IC50  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 7 hits for monomerid = 50212293   
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
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50212293
PNG
((1S,9R,10R)-5-amino-20-(cyclopropylmethyl)-6-thia-...)
Show SMILES Nc1nc2C[C@]34CCN(CC5CC5)[C@H](Cc5ccc(O)cc35)[C@@H]4Cc2s1 |THB:9:8:15.21.14:22|
Show InChI InChI=1S/C21H25N3OS/c22-20-23-17-10-21-5-6-24(11-12-1-2-12)18(16(21)9-19(17)26-20)7-13-3-4-14(25)8-15(13)21/h3-4,8,12,16,18,25H,1-2,5-7,9-11H2,(H2,22,23)/t16-,18+,21+/m0/s1
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0.0700n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO membrane


J Med Chem 50: 2747-51 (2007)


Article DOI: 10.1021/jm0701674
BindingDB Entry DOI: 10.7270/Q29Z94M6
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50212293
PNG
((1S,9R,10R)-5-amino-20-(cyclopropylmethyl)-6-thia-...)
Show SMILES Nc1nc2C[C@]34CCN(CC5CC5)[C@H](Cc5ccc(O)cc35)[C@@H]4Cc2s1 |THB:9:8:15.21.14:22|
Show InChI InChI=1S/C21H25N3OS/c22-20-23-17-10-21-5-6-24(11-12-1-2-12)18(16(21)9-19(17)26-20)7-13-3-4-14(25)8-15(13)21/h3-4,8,12,16,18,25H,1-2,5-7,9-11H2,(H2,22,23)/t16-,18+,21+/m0/s1
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0.120n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


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


J Med Chem 50: 2747-51 (2007)


Article DOI: 10.1021/jm0701674
BindingDB Entry DOI: 10.7270/Q29Z94M6
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50212293
PNG
((1S,9R,10R)-5-amino-20-(cyclopropylmethyl)-6-thia-...)
Show SMILES Nc1nc2C[C@]34CCN(CC5CC5)[C@H](Cc5ccc(O)cc35)[C@@H]4Cc2s1 |THB:9:8:15.21.14:22|
Show InChI InChI=1S/C21H25N3OS/c22-20-23-17-10-21-5-6-24(11-12-1-2-12)18(16(21)9-19(17)26-20)7-13-3-4-14(25)8-15(13)21/h3-4,8,12,16,18,25H,1-2,5-7,9-11H2,(H2,22,23)/t16-,18+,21+/m0/s1
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0.230n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO membrane


J Med Chem 50: 2747-51 (2007)


Article DOI: 10.1021/jm0701674
BindingDB Entry DOI: 10.7270/Q29Z94M6
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50212293
PNG
((1S,9R,10R)-5-amino-20-(cyclopropylmethyl)-6-thia-...)
Show SMILES Nc1nc2C[C@]34CCN(CC5CC5)[C@H](Cc5ccc(O)cc35)[C@@H]4Cc2s1 |THB:9:8:15.21.14:22|
Show InChI InChI=1S/C21H25N3OS/c22-20-23-17-10-21-5-6-24(11-12-1-2-12)18(16(21)9-19(17)26-20)7-13-3-4-14(25)8-15(13)21/h3-4,8,12,16,18,25H,1-2,5-7,9-11H2,(H2,22,23)/t16-,18+,21+/m0/s1
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n/an/an/an/a 0.170n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human delta opioid receptor expressed in CHO membrane assessed as stimulation of [35S]GTP-gamma-S binding


J Med Chem 50: 2747-51 (2007)


Article DOI: 10.1021/jm0701674
BindingDB Entry DOI: 10.7270/Q29Z94M6
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50212293
PNG
((1S,9R,10R)-5-amino-20-(cyclopropylmethyl)-6-thia-...)
Show SMILES Nc1nc2C[C@]34CCN(CC5CC5)[C@H](Cc5ccc(O)cc35)[C@@H]4Cc2s1 |THB:9:8:15.21.14:22|
Show InChI InChI=1S/C21H25N3OS/c22-20-23-17-10-21-5-6-24(11-12-1-2-12)18(16(21)9-19(17)26-20)7-13-3-4-14(25)8-15(13)21/h3-4,8,12,16,18,25H,1-2,5-7,9-11H2,(H2,22,23)/t16-,18+,21+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human mu opioid receptor expressed in CHO membrane assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding


J Med Chem 50: 2747-51 (2007)


Article DOI: 10.1021/jm0701674
BindingDB Entry DOI: 10.7270/Q29Z94M6
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50212293
PNG
((1S,9R,10R)-5-amino-20-(cyclopropylmethyl)-6-thia-...)
Show SMILES Nc1nc2C[C@]34CCN(CC5CC5)[C@H](Cc5ccc(O)cc35)[C@@H]4Cc2s1 |THB:9:8:15.21.14:22|
Show InChI InChI=1S/C21H25N3OS/c22-20-23-17-10-21-5-6-24(11-12-1-2-12)18(16(21)9-19(17)26-20)7-13-3-4-14(25)8-15(13)21/h3-4,8,12,16,18,25H,1-2,5-7,9-11H2,(H2,22,23)/t16-,18+,21+/m0/s1
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n/an/an/an/a 0.400n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human mu opioid receptor expressed in CHO membrane assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 50: 2747-51 (2007)


Article DOI: 10.1021/jm0701674
BindingDB Entry DOI: 10.7270/Q29Z94M6
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50212293
PNG
((1S,9R,10R)-5-amino-20-(cyclopropylmethyl)-6-thia-...)
Show SMILES Nc1nc2C[C@]34CCN(CC5CC5)[C@H](Cc5ccc(O)cc35)[C@@H]4Cc2s1 |THB:9:8:15.21.14:22|
Show InChI InChI=1S/C21H25N3OS/c22-20-23-17-10-21-5-6-24(11-12-1-2-12)18(16(21)9-19(17)26-20)7-13-3-4-14(25)8-15(13)21/h3-4,8,12,16,18,25H,1-2,5-7,9-11H2,(H2,22,23)/t16-,18+,21+/m0/s1
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n/an/an/an/a 0.340n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human kappa opioid receptor expressed in CHO membrane assessed as inhibition of U50488-induced [35S]GTP-gamma-S binding


J Med Chem 50: 2747-51 (2007)


Article DOI: 10.1021/jm0701674
BindingDB Entry DOI: 10.7270/Q29Z94M6
More data for this
Ligand-Target Pair