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BDBM50224867 (6S,11R)-3-cyclopropylmethyl-6,11-dimethyl-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocine-8-carboxylic acid (2-biphenyl-2-yl-ethyl)-amide::CHEMBL399465

SMILES: C[C@H]1C2Cc3ccc(cc3[C@@]1(C)CCN2CC1CC1)C(=O)NCCc1ccccc1-c1ccccc1

InChI Key: InChIKey=VHBQYOYZNDRQMW-CHCCDMOGSA-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 = 50224867   
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
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50224867
PNG
((6S,11R)-3-cyclopropylmethyl-6,11-dimethyl-1,2,3,4...)
Show SMILES C[C@H]1C2Cc3ccc(cc3[C@@]1(C)CCN2CC1CC1)C(=O)NCCc1ccccc1-c1ccccc1 |w:2.2,TLB:8:9:1:14.13.12,15:14:1:4.9.3|
Show InChI InChI=1S/C33H38N2O/c1-23-31-21-27-14-15-28(20-30(27)33(23,2)17-19-35(31)22-24-12-13-24)32(36)34-18-16-26-10-6-7-11-29(26)25-8-4-3-5-9-25/h3-11,14-15,20,23-24,31H,12-13,16-19,21-22H2,1-2H3,(H,34,36)/t23-,31?,33-/m0/s1
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Article
PubMed
2.40n/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))
BDBM50224867
PNG
((6S,11R)-3-cyclopropylmethyl-6,11-dimethyl-1,2,3,4...)
Show SMILES C[C@H]1C2Cc3ccc(cc3[C@@]1(C)CCN2CC1CC1)C(=O)NCCc1ccccc1-c1ccccc1 |w:2.2,TLB:8:9:1:14.13.12,15:14:1:4.9.3|
Show InChI InChI=1S/C33H38N2O/c1-23-31-21-27-14-15-28(20-30(27)33(23,2)17-19-35(31)22-24-12-13-24)32(36)34-18-16-26-10-6-7-11-29(26)25-8-4-3-5-9-25/h3-11,14-15,20,23-24,31H,12-13,16-19,21-22H2,1-2H3,(H,34,36)/t23-,31?,33-/m0/s1
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Article
PubMed
6.70n/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
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50224867
PNG
((6S,11R)-3-cyclopropylmethyl-6,11-dimethyl-1,2,3,4...)
Show SMILES C[C@H]1C2Cc3ccc(cc3[C@@]1(C)CCN2CC1CC1)C(=O)NCCc1ccccc1-c1ccccc1 |w:2.2,TLB:8:9:1:14.13.12,15:14:1:4.9.3|
Show InChI InChI=1S/C33H38N2O/c1-23-31-21-27-14-15-28(20-30(27)33(23,2)17-19-35(31)22-24-12-13-24)32(36)34-18-16-26-10-6-7-11-29(26)25-8-4-3-5-9-25/h3-11,14-15,20,23-24,31H,12-13,16-19,21-22H2,1-2H3,(H,34,36)/t23-,31?,33-/m0/s1
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Article
PubMed
21n/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))
BDBM50224867
PNG
((6S,11R)-3-cyclopropylmethyl-6,11-dimethyl-1,2,3,4...)
Show SMILES C[C@H]1C2Cc3ccc(cc3[C@@]1(C)CCN2CC1CC1)C(=O)NCCc1ccccc1-c1ccccc1 |w:2.2,TLB:8:9:1:14.13.12,15:14:1:4.9.3|
Show InChI InChI=1S/C33H38N2O/c1-23-31-21-27-14-15-28(20-30(27)33(23,2)17-19-35(31)22-24-12-13-24)32(36)34-18-16-26-10-6-7-11-29(26)25-8-4-3-5-9-25/h3-11,14-15,20,23-24,31H,12-13,16-19,21-22H2,1-2H3,(H,34,36)/t23-,31?,33-/m0/s1
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Article
PubMed
n/an/an/an/a 42n/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
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50224867
PNG
((6S,11R)-3-cyclopropylmethyl-6,11-dimethyl-1,2,3,4...)
Show SMILES C[C@H]1C2Cc3ccc(cc3[C@@]1(C)CCN2CC1CC1)C(=O)NCCc1ccccc1-c1ccccc1 |w:2.2,TLB:8:9:1:14.13.12,15:14:1:4.9.3|
Show InChI InChI=1S/C33H38N2O/c1-23-31-21-27-14-15-28(20-30(27)33(23,2)17-19-35(31)22-24-12-13-24)32(36)34-18-16-26-10-6-7-11-29(26)25-8-4-3-5-9-25/h3-11,14-15,20,23-24,31H,12-13,16-19,21-22H2,1-2H3,(H,34,36)/t23-,31?,33-/m0/s1
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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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



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