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BDBM50002068 CHEMBL606740

SMILES: [H][C@]12Oc3c4c(C[C@@]5([H])N(CCC)CC[C@@]14[C@@]5(O)Cc1c2[nH]c2ccccc12)ccc3O

InChI Key: InChIKey=PAESXPKWFLPKAY-SXPGVMETSA-N

Data: 3 KI

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50002068   
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))
BDBM50002068
PNG
(CHEMBL606740)
Show SMILES [H][C@]12Oc3c4c(C[C@@]5([H])N(CCC)CC[C@@]14[C@@]5(O)Cc1c2[nH]c2ccccc12)ccc3O |r,THB:10:9:4.5.6:16|
Show InChI InChI=1S/C25H26N2O3/c1-2-10-27-11-9-24-20-14-7-8-18(28)22(20)30-23(24)21-16(13-25(24,29)19(27)12-14)15-5-3-4-6-17(15)26-21/h3-8,19,23,26,28-29H,2,9-13H2,1H3/t19-,23-,24+,25-/m1/s1
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2n/an/an/an/an/an/an/an/a



University of Medicine& Dentistry of New Jersey-Robert Wood Johnson Medical School (UMDNJ-RWJMS)

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE


J Med Chem 48: 1620-9 (2005)

Checked by Author
Article DOI: 10.1021/jm049117e
BindingDB Entry DOI: 10.7270/Q2ZP47MP
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50002068
PNG
(CHEMBL606740)
Show SMILES [H][C@]12Oc3c4c(C[C@@]5([H])N(CCC)CC[C@@]14[C@@]5(O)Cc1c2[nH]c2ccccc12)ccc3O |r,THB:10:9:4.5.6:16|
Show InChI InChI=1S/C25H26N2O3/c1-2-10-27-11-9-24-20-14-7-8-18(28)22(20)30-23(24)21-16(13-25(24,29)19(27)12-14)15-5-3-4-6-17(15)26-21/h3-8,19,23,26,28-29H,2,9-13H2,1H3/t19-,23-,24+,25-/m1/s1
PDB

UniProtKB/SwissProt

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PC sid
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380n/an/an/an/an/an/an/an/a



University of Medicine& Dentistry of New Jersey-Robert Wood Johnson Medical School (UMDNJ-RWJMS)

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593


J Med Chem 48: 1620-9 (2005)

Checked by Author
Article DOI: 10.1021/jm049117e
BindingDB Entry DOI: 10.7270/Q2ZP47MP
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50002068
PNG
(CHEMBL606740)
Show SMILES [H][C@]12Oc3c4c(C[C@@]5([H])N(CCC)CC[C@@]14[C@@]5(O)Cc1c2[nH]c2ccccc12)ccc3O |r,THB:10:9:4.5.6:16|
Show InChI InChI=1S/C25H26N2O3/c1-2-10-27-11-9-24-20-14-7-8-18(28)22(20)30-23(24)21-16(13-25(24,29)19(27)12-14)15-5-3-4-6-17(15)26-21/h3-8,19,23,26,28-29H,2,9-13H2,1H3/t19-,23-,24+,25-/m1/s1
PDB

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
708n/an/an/an/an/an/an/an/a



University of Medicine& Dentistry of New Jersey-Robert Wood Johnson Medical School (UMDNJ-RWJMS)

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO


J Med Chem 48: 1620-9 (2005)

Checked by Author
Article DOI: 10.1021/jm049117e
BindingDB Entry DOI: 10.7270/Q2ZP47MP
More data for this
Ligand-Target Pair