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BDBM228518 US9340542, 8

SMILES: Oc1ccc2C[C@]34CC[C@@]5(C[C@]3(CCN(CC3CC3)C4)c2c1)NC(=O)NC5=O

InChI Key: InChIKey=QCIIDNPIIDWWMQ-BDTNDASRSA-N

Data: 2 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 4 hits for monomerid = 228518   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM228518
PNG
(US9340542, 8)
Show SMILES Oc1ccc2C[C@]34CC[C@@]5(C[C@]3(CCN(CC3CC3)C4)c2c1)NC(=O)NC5=O
Show InChI InChI=1S/C22H27N3O3/c26-16-4-3-15-10-20-5-6-22(18(27)23-19(28)24-22)12-21(20,17(15)9-16)7-8-25(13-20)11-14-1-2-14/h3-4,9,14,26H,1-2,5-8,10-13H2,(H2,23,24,27,28)/t20-,21+,22-/m0/s1
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PC cid
PC sid
UniChem
US Patent
72.5n/an/an/an/an/an/a7.4n/a



Purdue Pharma LP

US Patent


Assay Description
Radioligand dose displacement assays used 0.4 nM [3H]-U69,593 (GE Healthcare, Piscataway, N.J.; 40 Ci/mmole) with 15 μg membrane protein (recomb...


US Patent US9340542 (2016)


BindingDB Entry DOI: 10.7270/Q2PZ57P7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM228518
PNG
(US9340542, 8)
Show SMILES Oc1ccc2C[C@]34CC[C@@]5(C[C@]3(CCN(CC3CC3)C4)c2c1)NC(=O)NC5=O
Show InChI InChI=1S/C22H27N3O3/c26-16-4-3-15-10-20-5-6-22(18(27)23-19(28)24-22)12-21(20,17(15)9-16)7-8-25(13-20)11-14-1-2-14/h3-4,9,14,26H,1-2,5-8,10-13H2,(H2,23,24,27,28)/t20-,21+,22-/m0/s1
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US Patent
473 -8.62n/an/an/an/an/a7.425



Purdue Pharma LP

US Patent


Assay Description
Radioligand dose-displacement binding assays for μ-opioid receptors used 0.3 nM [3H]-diprenorphine (Perkin Elmer, Shelton, Conn.), with 5 mg mem...


US Patent US9340542 (2016)


BindingDB Entry DOI: 10.7270/Q2PZ57P7
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM228518
PNG
(US9340542, 8)
Show SMILES Oc1ccc2C[C@]34CC[C@@]5(C[C@]3(CCN(CC3CC3)C4)c2c1)NC(=O)NC5=O
Show InChI InChI=1S/C22H27N3O3/c26-16-4-3-15-10-20-5-6-22(18(27)23-19(28)24-22)12-21(20,17(15)9-16)7-8-25(13-20)11-14-1-2-14/h3-4,9,14,26H,1-2,5-8,10-13H2,(H2,23,24,27,28)/t20-,21+,22-/m0/s1
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n/an/an/an/a 384n/an/a7.4n/a



Purdue Pharma LP

US Patent


Assay Description
Functional [35S]GTPγS binding assays were conducted as follows. κ opioid receptor membrane solution was prepared by sequentially adding fin...


US Patent US9340542 (2016)


BindingDB Entry DOI: 10.7270/Q2PZ57P7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM228518
PNG
(US9340542, 8)
Show SMILES Oc1ccc2C[C@]34CC[C@@]5(C[C@]3(CCN(CC3CC3)C4)c2c1)NC(=O)NC5=O
Show InChI InChI=1S/C22H27N3O3/c26-16-4-3-15-10-20-5-6-22(18(27)23-19(28)24-22)12-21(20,17(15)9-16)7-8-25(13-20)11-14-1-2-14/h3-4,9,14,26H,1-2,5-8,10-13H2,(H2,23,24,27,28)/t20-,21+,22-/m0/s1
PDB

NCI pathway
Reactome pathway
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antibodypedia
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PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 414n/an/a7.4n/a



Purdue Pharma LP

US Patent


Assay Description
[35S]GTPγS functional assays were conducted using freshly thawed p-receptor membranes prepared in-house from a cell line expressing recombinant ...


US Patent US9340542 (2016)


BindingDB Entry DOI: 10.7270/Q2PZ57P7
More data for this
Ligand-Target Pair