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BDBM50127350 (S)-3-[(3-Phenyl-ureido)-methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioic acid [(R)-1-(4-hydroxy-2-methoxy-benzyl)-pyrrolidin-2-ylmethyl]-amide::CHEMBL39272

SMILES: COc1cc(O)ccc1CN1CCC[C@@H]1CNC(=S)N1Cc2ccccc2C[C@H]1CNC(=O)Nc1ccccc1

InChI Key: InChIKey=XRVWCDCCYFTKBD-SXOMAYOGSA-N

Data: 3 KI

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   Substructure
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50127350   
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
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50127350
PNG
((S)-3-[(3-Phenyl-ureido)-methyl]-3,4-dihydro-1H-is...)
Show SMILES COc1cc(O)ccc1CN1CCC[C@@H]1CNC(=S)N1Cc2ccccc2C[C@H]1CNC(=O)Nc1ccccc1
Show InChI InChI=1S/C31H37N5O3S/c1-39-29-17-28(37)14-13-24(29)20-35-15-7-12-26(35)18-33-31(40)36-21-23-9-6-5-8-22(23)16-27(36)19-32-30(38)34-25-10-3-2-4-11-25/h2-6,8-11,13-14,17,26-27,37H,7,12,15-16,18-21H2,1H3,(H,33,40)(H2,32,34,38)/t26-,27+/m1/s1
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1.10n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Binding affinity for mu opioid receptor


Bioorg Med Chem Lett 13: 1585-9 (2003)


BindingDB Entry DOI: 10.7270/Q2377838
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50127350
PNG
((S)-3-[(3-Phenyl-ureido)-methyl]-3,4-dihydro-1H-is...)
Show SMILES COc1cc(O)ccc1CN1CCC[C@@H]1CNC(=S)N1Cc2ccccc2C[C@H]1CNC(=O)Nc1ccccc1
Show InChI InChI=1S/C31H37N5O3S/c1-39-29-17-28(37)14-13-24(29)20-35-15-7-12-26(35)18-33-31(40)36-21-23-9-6-5-8-22(23)16-27(36)19-32-30(38)34-25-10-3-2-4-11-25/h2-6,8-11,13-14,17,26-27,37H,7,12,15-16,18-21H2,1H3,(H,33,40)(H2,32,34,38)/t26-,27+/m1/s1
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127n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Binding affinity for delta opioid receptor


Bioorg Med Chem Lett 13: 1585-9 (2003)


BindingDB Entry DOI: 10.7270/Q2377838
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50127350
PNG
((S)-3-[(3-Phenyl-ureido)-methyl]-3,4-dihydro-1H-is...)
Show SMILES COc1cc(O)ccc1CN1CCC[C@@H]1CNC(=S)N1Cc2ccccc2C[C@H]1CNC(=O)Nc1ccccc1
Show InChI InChI=1S/C31H37N5O3S/c1-39-29-17-28(37)14-13-24(29)20-35-15-7-12-26(35)18-33-31(40)36-21-23-9-6-5-8-22(23)16-27(36)19-32-30(38)34-25-10-3-2-4-11-25/h2-6,8-11,13-14,17,26-27,37H,7,12,15-16,18-21H2,1H3,(H,33,40)(H2,32,34,38)/t26-,27+/m1/s1
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130n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Binding affinity for kappa opioid receptor


Bioorg Med Chem Lett 13: 1585-9 (2003)


BindingDB Entry DOI: 10.7270/Q2377838
More data for this
Ligand-Target Pair