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BDBM50224873 (6S,11R)-3-cyclopropylmethyl-6,11-dimethyl-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocine-8-carboxylic acid [2-(4'-methoxy-biphenyl-4-yl)-ethyl]-amide::CHEMBL249985

SMILES: COc1ccc(cc1)-c1ccc(CCNC(=O)c2ccc3CC4[C@H](C)[C@](C)(CCN4CC4CC4)c3c2)cc1

InChI Key: InChIKey=XREFQBQBSMEQOG-HUSBTFBPSA-N

Data: 6 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 10 hits for monomerid = 50224873   
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))
BDBM50224873
PNG
((6S,11R)-3-cyclopropylmethyl-6,11-dimethyl-1,2,3,4...)
Show SMILES COc1ccc(cc1)-c1ccc(CCNC(=O)c2ccc3CC4[C@H](C)[C@](C)(CCN4CC4CC4)c3c2)cc1 |w:22.22,TLB:35:34:23:29.28.27,30:29:23:20.34.21|
Show InChI InChI=1S/C34H40N2O2/c1-23-32-21-28-10-11-29(20-31(28)34(23,2)17-19-36(32)22-25-4-5-25)33(37)35-18-16-24-6-8-26(9-7-24)27-12-14-30(38-3)15-13-27/h6-15,20,23,25,32H,4-5,16-19,21-22H2,1-3H3,(H,35,37)/t23-,32?,34-/m0/s1
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0.0840n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


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


Bioorg Med Chem Lett 17: 6516-20 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.082
BindingDB Entry DOI: 10.7270/Q21R6RCT
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50224873
PNG
((6S,11R)-3-cyclopropylmethyl-6,11-dimethyl-1,2,3,4...)
Show SMILES COc1ccc(cc1)-c1ccc(CCNC(=O)c2ccc3CC4[C@H](C)[C@](C)(CCN4CC4CC4)c3c2)cc1 |w:22.22,TLB:35:34:23:29.28.27,30:29:23:20.34.21|
Show InChI InChI=1S/C34H40N2O2/c1-23-32-21-28-10-11-29(20-31(28)34(23,2)17-19-36(32)22-25-4-5-25)33(37)35-18-16-24-6-8-26(9-7-24)27-12-14-30(38-3)15-13-27/h6-15,20,23,25,32H,4-5,16-19,21-22H2,1-3H3,(H,35,37)/t23-,32?,34-/m0/s1
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0.0840n/an/an/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 22: 7340-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.081
BindingDB Entry DOI: 10.7270/Q2N017Q6
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50224873
PNG
((6S,11R)-3-cyclopropylmethyl-6,11-dimethyl-1,2,3,4...)
Show SMILES COc1ccc(cc1)-c1ccc(CCNC(=O)c2ccc3CC4[C@H](C)[C@](C)(CCN4CC4CC4)c3c2)cc1 |w:22.22,TLB:35:34:23:29.28.27,30:29:23:20.34.21|
Show InChI InChI=1S/C34H40N2O2/c1-23-32-21-28-10-11-29(20-31(28)34(23,2)17-19-36(32)22-25-4-5-25)33(37)35-18-16-24-6-8-26(9-7-24)27-12-14-30(38-3)15-13-27/h6-15,20,23,25,32H,4-5,16-19,21-22H2,1-3H3,(H,35,37)/t23-,32?,34-/m0/s1
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0.180n/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 22: 7340-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.081
BindingDB Entry DOI: 10.7270/Q2N017Q6
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50224873
PNG
((6S,11R)-3-cyclopropylmethyl-6,11-dimethyl-1,2,3,4...)
Show SMILES COc1ccc(cc1)-c1ccc(CCNC(=O)c2ccc3CC4[C@H](C)[C@](C)(CCN4CC4CC4)c3c2)cc1 |w:22.22,TLB:35:34:23:29.28.27,30:29:23:20.34.21|
Show InChI InChI=1S/C34H40N2O2/c1-23-32-21-28-10-11-29(20-31(28)34(23,2)17-19-36(32)22-25-4-5-25)33(37)35-18-16-24-6-8-26(9-7-24)27-12-14-30(38-3)15-13-27/h6-15,20,23,25,32H,4-5,16-19,21-22H2,1-3H3,(H,35,37)/t23-,32?,34-/m0/s1
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0.180n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


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


Bioorg Med Chem Lett 17: 6516-20 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.082
BindingDB Entry DOI: 10.7270/Q21R6RCT
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50224873
PNG
((6S,11R)-3-cyclopropylmethyl-6,11-dimethyl-1,2,3,4...)
Show SMILES COc1ccc(cc1)-c1ccc(CCNC(=O)c2ccc3CC4[C@H](C)[C@](C)(CCN4CC4CC4)c3c2)cc1 |w:22.22,TLB:35:34:23:29.28.27,30:29:23:20.34.21|
Show InChI InChI=1S/C34H40N2O2/c1-23-32-21-28-10-11-29(20-31(28)34(23,2)17-19-36(32)22-25-4-5-25)33(37)35-18-16-24-6-8-26(9-7-24)27-12-14-30(38-3)15-13-27/h6-15,20,23,25,32H,4-5,16-19,21-22H2,1-3H3,(H,35,37)/t23-,32?,34-/m0/s1
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1.5n/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 22: 7340-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.081
BindingDB Entry DOI: 10.7270/Q2N017Q6
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50224873
PNG
((6S,11R)-3-cyclopropylmethyl-6,11-dimethyl-1,2,3,4...)
Show SMILES COc1ccc(cc1)-c1ccc(CCNC(=O)c2ccc3CC4[C@H](C)[C@](C)(CCN4CC4CC4)c3c2)cc1 |w:22.22,TLB:35:34:23:29.28.27,30:29:23:20.34.21|
Show InChI InChI=1S/C34H40N2O2/c1-23-32-21-28-10-11-29(20-31(28)34(23,2)17-19-36(32)22-25-4-5-25)33(37)35-18-16-24-6-8-26(9-7-24)27-12-14-30(38-3)15-13-27/h6-15,20,23,25,32H,4-5,16-19,21-22H2,1-3H3,(H,35,37)/t23-,32?,34-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


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


Bioorg Med Chem Lett 17: 6516-20 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.082
BindingDB Entry DOI: 10.7270/Q21R6RCT
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50224873
PNG
((6S,11R)-3-cyclopropylmethyl-6,11-dimethyl-1,2,3,4...)
Show SMILES COc1ccc(cc1)-c1ccc(CCNC(=O)c2ccc3CC4[C@H](C)[C@](C)(CCN4CC4CC4)c3c2)cc1 |w:22.22,TLB:35:34:23:29.28.27,30:29:23:20.34.21|
Show InChI InChI=1S/C34H40N2O2/c1-23-32-21-28-10-11-29(20-31(28)34(23,2)17-19-36(32)22-25-4-5-25)33(37)35-18-16-24-6-8-26(9-7-24)27-12-14-30(38-3)15-13-27/h6-15,20,23,25,32H,4-5,16-19,21-22H2,1-3H3,(H,35,37)/t23-,32?,34-/m0/s1
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n/an/a 24n/an/an/an/an/an/a



Institute

Curated by ChEMBL


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


Bioorg Med Chem Lett 17: 6516-20 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.082
BindingDB Entry DOI: 10.7270/Q21R6RCT
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50224873
PNG
((6S,11R)-3-cyclopropylmethyl-6,11-dimethyl-1,2,3,4...)
Show SMILES COc1ccc(cc1)-c1ccc(CCNC(=O)c2ccc3CC4[C@H](C)[C@](C)(CCN4CC4CC4)c3c2)cc1 |w:22.22,TLB:35:34:23:29.28.27,30:29:23:20.34.21|
Show InChI InChI=1S/C34H40N2O2/c1-23-32-21-28-10-11-29(20-31(28)34(23,2)17-19-36(32)22-25-4-5-25)33(37)35-18-16-24-6-8-26(9-7-24)27-12-14-30(38-3)15-13-27/h6-15,20,23,25,32H,4-5,16-19,21-22H2,1-3H3,(H,35,37)/t23-,32?,34-/m0/s1
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n/an/an/an/a 1.10n/an/an/an/a



Institute

Curated by ChEMBL


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


Bioorg Med Chem Lett 17: 6516-20 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.082
BindingDB Entry DOI: 10.7270/Q21R6RCT
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50224873
PNG
((6S,11R)-3-cyclopropylmethyl-6,11-dimethyl-1,2,3,4...)
Show SMILES COc1ccc(cc1)-c1ccc(CCNC(=O)c2ccc3CC4[C@H](C)[C@](C)(CCN4CC4CC4)c3c2)cc1 |w:22.22,TLB:35:34:23:29.28.27,30:29:23:20.34.21|
Show InChI InChI=1S/C34H40N2O2/c1-23-32-21-28-10-11-29(20-31(28)34(23,2)17-19-36(32)22-25-4-5-25)33(37)35-18-16-24-6-8-26(9-7-24)27-12-14-30(38-3)15-13-27/h6-15,20,23,25,32H,4-5,16-19,21-22H2,1-3H3,(H,35,37)/t23-,32?,34-/m0/s1
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n/an/an/an/a 0.680n/an/an/an/a



Institute

Curated by ChEMBL


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


Bioorg Med Chem Lett 17: 6516-20 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.082
BindingDB Entry DOI: 10.7270/Q21R6RCT
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50224873
PNG
((6S,11R)-3-cyclopropylmethyl-6,11-dimethyl-1,2,3,4...)
Show SMILES COc1ccc(cc1)-c1ccc(CCNC(=O)c2ccc3CC4[C@H](C)[C@](C)(CCN4CC4CC4)c3c2)cc1 |w:22.22,TLB:35:34:23:29.28.27,30:29:23:20.34.21|
Show InChI InChI=1S/C34H40N2O2/c1-23-32-21-28-10-11-29(20-31(28)34(23,2)17-19-36(32)22-25-4-5-25)33(37)35-18-16-24-6-8-26(9-7-24)27-12-14-30(38-3)15-13-27/h6-15,20,23,25,32H,4-5,16-19,21-22H2,1-3H3,(H,35,37)/t23-,32?,34-/m0/s1
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n/an/an/an/a 11n/an/an/an/a



Institute

Curated by ChEMBL


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


Bioorg Med Chem Lett 17: 6516-20 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.082
BindingDB Entry DOI: 10.7270/Q21R6RCT
More data for this
Ligand-Target Pair