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BDBM50066355 CHEMBL3401557

SMILES: [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@@H]2NC(=O)c1cc2cc(OC)c(OC)cc2cn1)ccc3O

InChI Key: InChIKey=PDQAKNFWMDCGQC-CZWMSIHCNA-N

Data: 3 KI  1 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 4 hits for monomerid = 50066355   
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


(MOUSE)
BDBM50066355
PNG
(CHEMBL3401557)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@@H]2NC(=O)c1cc2cc(OC)c(OC)cc2cn1)ccc3O |r,TLB:10:9:17:4.5.6|
Show InChI InChI=1/C32H35N3O6/c1-39-24-12-19-11-22(33-15-20(19)13-25(24)40-2)30(37)34-21-7-8-32(38)26-14-18-5-6-23(36)28-27(18)31(32,29(21)41-28)9-10-35(26)16-17-3-4-17/h5-6,11-13,15,17,21,26,29,36,38H,3-4,7-10,14,16H2,1-2H3,(H,34,37)/t21-,26+,29-,31-,32+/s2
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13n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]naloxane from mouse MOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay


Bioorg Med Chem 23: 1701-15 (2015)


Article DOI: 10.1016/j.bmc.2015.02.055
BindingDB Entry DOI: 10.7270/Q2PK0HTN
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))
BDBM50066355
PNG
(CHEMBL3401557)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@@H]2NC(=O)c1cc2cc(OC)c(OC)cc2cn1)ccc3O |r,TLB:10:9:17:4.5.6|
Show InChI InChI=1/C32H35N3O6/c1-39-24-12-19-11-22(33-15-20(19)13-25(24)40-2)30(37)34-21-7-8-32(38)26-14-18-5-6-23(36)28-27(18)31(32,29(21)41-28)9-10-35(26)16-17-3-4-17/h5-6,11-13,15,17,21,26,29,36,38H,3-4,7-10,14,16H2,1-2H3,(H,34,37)/t21-,26+,29-,31-,32+/s2
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61n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from mouse KOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay


Bioorg Med Chem 23: 1701-15 (2015)


Article DOI: 10.1016/j.bmc.2015.02.055
BindingDB Entry DOI: 10.7270/Q2PK0HTN
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50066355
PNG
(CHEMBL3401557)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@@H]2NC(=O)c1cc2cc(OC)c(OC)cc2cn1)ccc3O |r,TLB:10:9:17:4.5.6|
Show InChI InChI=1/C32H35N3O6/c1-39-24-12-19-11-22(33-15-20(19)13-25(24)40-2)30(37)34-21-7-8-32(38)26-14-18-5-6-23(36)28-27(18)31(32,29(21)41-28)9-10-35(26)16-17-3-4-17/h5-6,11-13,15,17,21,26,29,36,38H,3-4,7-10,14,16H2,1-2H3,(H,34,37)/t21-,26+,29-,31-,32+/s2
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69n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]naltrindole from mouse DOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay


Bioorg Med Chem 23: 1701-15 (2015)


Article DOI: 10.1016/j.bmc.2015.02.055
BindingDB Entry DOI: 10.7270/Q2PK0HTN
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50066355
PNG
(CHEMBL3401557)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@@H]2NC(=O)c1cc2cc(OC)c(OC)cc2cn1)ccc3O |r,TLB:10:9:17:4.5.6|
Show InChI InChI=1/C32H35N3O6/c1-39-24-12-19-11-22(33-15-20(19)13-25(24)40-2)30(37)34-21-7-8-32(38)26-14-18-5-6-23(36)28-27(18)31(32,29(21)41-28)9-10-35(26)16-17-3-4-17/h5-6,11-13,15,17,21,26,29,36,38H,3-4,7-10,14,16H2,1-2H3,(H,34,37)/t21-,26+,29-,31-,32+/s2
PDB

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UniChem
Article
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n/an/an/an/a 85n/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Stimulation of mouse MOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay


Bioorg Med Chem 23: 1701-15 (2015)


Article DOI: 10.1016/j.bmc.2015.02.055
BindingDB Entry DOI: 10.7270/Q2PK0HTN
More data for this
Ligand-Target Pair