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BDBM50066354 CHEMBL3401556

SMILES: [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@@H]2NC(=O)c1cc2ccc(cc2cn1)N(C)C)ccc3O

InChI Key: InChIKey=RKYIVQNLDQEZRZ-QSNSNBAWNA-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 = 50066354   
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)
BDBM50066354
PNG
(CHEMBL3401556)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@@H]2NC(=O)c1cc2ccc(cc2cn1)N(C)C)ccc3O |r,TLB:10:9:17:4.5.6|
Show InChI InChI=1/C32H36N4O4/c1-35(2)22-7-5-19-14-24(33-16-21(19)13-22)30(38)34-23-9-10-32(39)26-15-20-6-8-25(37)28-27(20)31(32,29(23)40-28)11-12-36(26)17-18-3-4-18/h5-8,13-14,16,18,23,26,29,37,39H,3-4,9-12,15,17H2,1-2H3,(H,34,38)/t23-,26+,29-,31-,32+/s2
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4.40n/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
Delta-type opioid receptor


(MOUSE)
BDBM50066354
PNG
(CHEMBL3401556)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@@H]2NC(=O)c1cc2ccc(cc2cn1)N(C)C)ccc3O |r,TLB:10:9:17:4.5.6|
Show InChI InChI=1/C32H36N4O4/c1-35(2)22-7-5-19-14-24(33-16-21(19)13-22)30(38)34-23-9-10-32(39)26-15-20-6-8-25(37)28-27(20)31(32,29(23)40-28)11-12-36(26)17-18-3-4-18/h5-8,13-14,16,18,23,26,29,37,39H,3-4,9-12,15,17H2,1-2H3,(H,34,38)/t23-,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
Kappa-type opioid receptor


(Mus musculus (Mouse))
BDBM50066354
PNG
(CHEMBL3401556)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@@H]2NC(=O)c1cc2ccc(cc2cn1)N(C)C)ccc3O |r,TLB:10:9:17:4.5.6|
Show InChI InChI=1/C32H36N4O4/c1-35(2)22-7-5-19-14-24(33-16-21(19)13-22)30(38)34-23-9-10-32(39)26-15-20-6-8-25(37)28-27(20)31(32,29(23)40-28)11-12-36(26)17-18-3-4-18/h5-8,13-14,16,18,23,26,29,37,39H,3-4,9-12,15,17H2,1-2H3,(H,34,38)/t23-,26+,29-,31-,32+/s2
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88n/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
Mu-type opioid receptor


(MOUSE)
BDBM50066354
PNG
(CHEMBL3401556)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@@H]2NC(=O)c1cc2ccc(cc2cn1)N(C)C)ccc3O |r,TLB:10:9:17:4.5.6|
Show InChI InChI=1/C32H36N4O4/c1-35(2)22-7-5-19-14-24(33-16-21(19)13-22)30(38)34-23-9-10-32(39)26-15-20-6-8-25(37)28-27(20)31(32,29(23)40-28)11-12-36(26)17-18-3-4-18/h5-8,13-14,16,18,23,26,29,37,39H,3-4,9-12,15,17H2,1-2H3,(H,34,38)/t23-,26+,29-,31-,32+/s2
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n/an/an/an/a 4.70n/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