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BDBM50248856 (1S,5R,13R,14R,17S)-4-(cyclopropylmethyl)-10-hydroxy-14-[(2E)-3-phenylprop-2-enamido]-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-17-yl benzoate::CHEMBL468871

SMILES: Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35OC(=O)c1ccccc1)NC(=O)\C=C\c1ccccc1

InChI Key: InChIKey=QILFFGRYZJLTKE-WVHDXOAOSA-N

Data: 2 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 3 hits for monomerid = 50248856   
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
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50248856
PNG
((1S,5R,13R,14R,17S)-4-(cyclopropylmethyl)-10-hydro...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35OC(=O)c1ccccc1)NC(=O)\C=C\c1ccccc1
Show InChI InChI=1S/C36H36N2O5/c39-28-15-14-26-21-29-36(43-34(41)25-9-5-2-6-10-25)18-17-27(37-30(40)16-13-23-7-3-1-4-8-23)33-35(36,31(26)32(28)42-33)19-20-38(29)22-24-11-12-24/h1-10,13-16,24,27,29,33,39H,11-12,17-22H2,(H,37,40)/b16-13+/t27-,29-,33+,35+,36-/m1/s1
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PC cid
PC sid
UniChem

Similars

Article
PubMed
0.420n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membrane by liquid scintillation and luminescence counter


J Med Chem 52: 1546-52 (2009)


Article DOI: 10.1021/jm8015552
BindingDB Entry DOI: 10.7270/Q2513Z24
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50248856
PNG
((1S,5R,13R,14R,17S)-4-(cyclopropylmethyl)-10-hydro...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35OC(=O)c1ccccc1)NC(=O)\C=C\c1ccccc1
Show InChI InChI=1S/C36H36N2O5/c39-28-15-14-26-21-29-36(43-34(41)25-9-5-2-6-10-25)18-17-27(37-30(40)16-13-23-7-3-1-4-8-23)33-35(36,31(26)32(28)42-33)19-20-38(29)22-24-11-12-24/h1-10,13-16,24,27,29,33,39H,11-12,17-22H2,(H,37,40)/b16-13+/t27-,29-,33+,35+,36-/m1/s1
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PC sid
UniChem

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Article
PubMed
1.10n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membrane by liquid scintillation and luminescence counter


J Med Chem 52: 1546-52 (2009)


Article DOI: 10.1021/jm8015552
BindingDB Entry DOI: 10.7270/Q2513Z24
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50248856
PNG
((1S,5R,13R,14R,17S)-4-(cyclopropylmethyl)-10-hydro...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35OC(=O)c1ccccc1)NC(=O)\C=C\c1ccccc1
Show InChI InChI=1S/C36H36N2O5/c39-28-15-14-26-21-29-36(43-34(41)25-9-5-2-6-10-25)18-17-27(37-30(40)16-13-23-7-3-1-4-8-23)33-35(36,31(26)32(28)42-33)19-20-38(29)22-24-11-12-24/h1-10,13-16,24,27,29,33,39H,11-12,17-22H2,(H,37,40)/b16-13+/t27-,29-,33+,35+,36-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 9.80n/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in CHO cell membrane assessed as stimulation of [35S]GTPgammaS binding


J Med Chem 52: 1546-52 (2009)


Article DOI: 10.1021/jm8015552
BindingDB Entry DOI: 10.7270/Q2513Z24
More data for this
Ligand-Target Pair