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BDBM50278437 (1S,2S,13R,21R)-22-(cyclopropylmethyl)-2-hydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.0^{1,13}.0^{2,21}.0^{4,12}.0^{5,10}.0^{19,25}]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-16-carboxamide::CHEMBL511795

SMILES: NC(=O)c1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2ccccc2c1C[C@@]35O

InChI Key: InChIKey=GXKIGKDMKQQKJN-GYHUNEDQSA-N

Data: 3 KI  1 IC50

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 4 hits for monomerid = 50278437   
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
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50278437
PNG
((1S,2S,13R,21R)-22-(cyclopropylmethyl)-2-hydroxy-1...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2ccccc2c1C[C@@]35O |r|
Show InChI InChI=1S/C27H27N3O3/c28-25(31)17-8-7-15-11-20-27(32)12-18-16-3-1-2-4-19(16)29-22(18)24-26(27,21(15)23(17)33-24)9-10-30(20)13-14-5-6-14/h1-4,7-8,14,20,24,29,32H,5-6,9-13H2,(H2,28,31)/t20-,24+,26+,27-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting


Bioorg Med Chem Lett 19: 2289-94 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.078
BindingDB Entry DOI: 10.7270/Q200030V
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50278437
PNG
((1S,2S,13R,21R)-22-(cyclopropylmethyl)-2-hydroxy-1...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2ccccc2c1C[C@@]35O |r|
Show InChI InChI=1S/C27H27N3O3/c28-25(31)17-8-7-15-11-20-27(32)12-18-16-3-1-2-4-19(16)29-22(18)24-26(27,21(15)23(17)33-24)9-10-30(20)13-14-5-6-14/h1-4,7-8,14,20,24,29,32H,5-6,9-13H2,(H2,28,31)/t20-,24+,26+,27-/m1/s1
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46n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


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


Bioorg Med Chem Lett 19: 2289-94 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.078
BindingDB Entry DOI: 10.7270/Q200030V
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50278437
PNG
((1S,2S,13R,21R)-22-(cyclopropylmethyl)-2-hydroxy-1...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2ccccc2c1C[C@@]35O |r|
Show InChI InChI=1S/C27H27N3O3/c28-25(31)17-8-7-15-11-20-27(32)12-18-16-3-1-2-4-19(16)29-22(18)24-26(27,21(15)23(17)33-24)9-10-30(20)13-14-5-6-14/h1-4,7-8,14,20,24,29,32H,5-6,9-13H2,(H2,28,31)/t20-,24+,26+,27-/m1/s1
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47n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 19: 2289-94 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.078
BindingDB Entry DOI: 10.7270/Q200030V
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50278437
PNG
((1S,2S,13R,21R)-22-(cyclopropylmethyl)-2-hydroxy-1...)
Show SMILES NC(=O)c1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2ccccc2c1C[C@@]35O |r|
Show InChI InChI=1S/C27H27N3O3/c28-25(31)17-8-7-15-11-20-27(32)12-18-16-3-1-2-4-19(16)29-22(18)24-26(27,21(15)23(17)33-24)9-10-30(20)13-14-5-6-14/h1-4,7-8,14,20,24,29,32H,5-6,9-13H2,(H2,28,31)/t20-,24+,26+,27-/m1/s1
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n/an/a 0.770n/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Antagonist activity against human delta opioid receptor expressed in CHO cells assessed as inhibition of SNC80-stimulated [35S]GTPgammaS binding


Bioorg Med Chem Lett 19: 2289-94 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.078
BindingDB Entry DOI: 10.7270/Q200030V
More data for this
Ligand-Target Pair