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BDBM50393724 CHEMBL2159120

SMILES: C[C@H](N(Cc1cccc(c1)C(O)=O)C(=O)[C@@H](N)Cc1c(C)cc(cc1C)C(N)=O)c1nc(c[nH]1)-c1ccccc1

InChI Key: InChIKey=XXEIBHWGDHUTSL-ZAMLSASONA-N

Data: 2 KI  2 EC50

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Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50393724   
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 & delta


(Rattus norvegicus (rat))
BDBM50393724
PNG
(CHEMBL2159120)
Show SMILES C[C@H](N(Cc1cccc(c1)C(O)=O)C(=O)[C@@H](N)Cc1c(C)cc(cc1C)C(N)=O)c1nc(c[nH]1)-c1ccccc1
Show InChI InChI=1/C31H33N5O4/c1-18-12-24(28(33)37)13-19(2)25(18)15-26(32)30(38)36(17-21-8-7-11-23(14-21)31(39)40)20(3)29-34-16-27(35-29)22-9-5-4-6-10-22/h4-14,16,20,26H,15,17,32H2,1-3H3,(H2,33,37)(H,34,35)(H,39,40)/t20-,26-/s2
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0.5n/an/an/an/an/an/an/an/a



Janssen Research and Development, L.L.C.

Curated by ChEMBL


Assay Description
Binding affinity to rat delta opioid receptor


Bioorg Med Chem Lett 22: 4869-72 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.042
BindingDB Entry DOI: 10.7270/Q2F76DP8
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50393724
PNG
(CHEMBL2159120)
Show SMILES C[C@H](N(Cc1cccc(c1)C(O)=O)C(=O)[C@@H](N)Cc1c(C)cc(cc1C)C(N)=O)c1nc(c[nH]1)-c1ccccc1
Show InChI InChI=1/C31H33N5O4/c1-18-12-24(28(33)37)13-19(2)25(18)15-26(32)30(38)36(17-21-8-7-11-23(14-21)31(39)40)20(3)29-34-16-27(35-29)22-9-5-4-6-10-22/h4-14,16,20,26H,15,17,32H2,1-3H3,(H2,33,37)(H,34,35)(H,39,40)/t20-,26-/s2
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1n/an/an/an/an/an/an/an/a



Janssen Research and Development, L.L.C.

Curated by ChEMBL


Assay Description
Binding affinity to rat mu opioid receptor


Bioorg Med Chem Lett 22: 4869-72 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.042
BindingDB Entry DOI: 10.7270/Q2F76DP8
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50393724
PNG
(CHEMBL2159120)
Show SMILES C[C@H](N(Cc1cccc(c1)C(O)=O)C(=O)[C@@H](N)Cc1c(C)cc(cc1C)C(N)=O)c1nc(c[nH]1)-c1ccccc1
Show InChI InChI=1/C31H33N5O4/c1-18-12-24(28(33)37)13-19(2)25(18)15-26(32)30(38)36(17-21-8-7-11-23(14-21)31(39)40)20(3)29-34-16-27(35-29)22-9-5-4-6-10-22/h4-14,16,20,26H,15,17,32H2,1-3H3,(H2,33,37)(H,34,35)(H,39,40)/t20-,26-/s2
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n/an/an/an/a>1.00E+4n/an/an/an/a



Janssen Research and Development, L.L.C.

Curated by ChEMBL


Assay Description
Agonist activity at delta opioid receptor expressed in CHO-hg cells by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 22: 4869-72 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.042
BindingDB Entry DOI: 10.7270/Q2F76DP8
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50393724
PNG
(CHEMBL2159120)
Show SMILES C[C@H](N(Cc1cccc(c1)C(O)=O)C(=O)[C@@H](N)Cc1c(C)cc(cc1C)C(N)=O)c1nc(c[nH]1)-c1ccccc1
Show InChI InChI=1/C31H33N5O4/c1-18-12-24(28(33)37)13-19(2)25(18)15-26(32)30(38)36(17-21-8-7-11-23(14-21)31(39)40)20(3)29-34-16-27(35-29)22-9-5-4-6-10-22/h4-14,16,20,26H,15,17,32H2,1-3H3,(H2,33,37)(H,34,35)(H,39,40)/t20-,26-/s2
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n/an/an/an/a 61n/an/an/an/a



Janssen Research and Development, L.L.C.

Curated by ChEMBL


Assay Description
Binding affinity to human mu opioid receptor


Bioorg Med Chem Lett 22: 4869-72 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.042
BindingDB Entry DOI: 10.7270/Q2F76DP8
More data for this
Ligand-Target Pair