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BDBM50127362 (S)-3-[(3-Phenyl-ureido)-methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioic acid [(R)-1-(2-hydroxy-3-methoxy-benzyl)-pyrrolidin-2-ylmethyl]-amide::CHEMBL41946

SMILES: COc1cccc(CN2CCC[C@@H]2CNC(=S)N2Cc3ccccc3C[C@H]2CNC(=O)Nc2ccccc2)c1O

InChI Key: InChIKey=UZPYPPGLDSPJQD-SXOMAYOGSA-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 = 50127362   
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


(Homo sapiens (Human))
BDBM50127362
PNG
((S)-3-[(3-Phenyl-ureido)-methyl]-3,4-dihydro-1H-is...)
Show SMILES COc1cccc(CN2CCC[C@@H]2CNC(=S)N2Cc3ccccc3C[C@H]2CNC(=O)Nc2ccccc2)c1O
Show InChI InChI=1S/C31H37N5O3S/c1-39-28-15-7-11-24(29(28)37)20-35-16-8-14-26(35)18-33-31(40)36-21-23-10-6-5-9-22(23)17-27(36)19-32-30(38)34-25-12-3-2-4-13-25/h2-7,9-13,15,26-27,37H,8,14,16-21H2,1H3,(H,33,40)(H2,32,34,38)/t26-,27+/m1/s1
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6.80n/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))
BDBM50127362
PNG
((S)-3-[(3-Phenyl-ureido)-methyl]-3,4-dihydro-1H-is...)
Show SMILES COc1cccc(CN2CCC[C@@H]2CNC(=S)N2Cc3ccccc3C[C@H]2CNC(=O)Nc2ccccc2)c1O
Show InChI InChI=1S/C31H37N5O3S/c1-39-28-15-7-11-24(29(28)37)20-35-16-8-14-26(35)18-33-31(40)36-21-23-10-6-5-9-22(23)17-27(36)19-32-30(38)34-25-12-3-2-4-13-25/h2-7,9-13,15,26-27,37H,8,14,16-21H2,1H3,(H,33,40)(H2,32,34,38)/t26-,27+/m1/s1
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263n/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
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50127362
PNG
((S)-3-[(3-Phenyl-ureido)-methyl]-3,4-dihydro-1H-is...)
Show SMILES COc1cccc(CN2CCC[C@@H]2CNC(=S)N2Cc3ccccc3C[C@H]2CNC(=O)Nc2ccccc2)c1O
Show InChI InChI=1S/C31H37N5O3S/c1-39-28-15-7-11-24(29(28)37)20-35-16-8-14-26(35)18-33-31(40)36-21-23-10-6-5-9-22(23)17-27(36)19-32-30(38)34-25-12-3-2-4-13-25/h2-7,9-13,15,26-27,37H,8,14,16-21H2,1H3,(H,33,40)(H2,32,34,38)/t26-,27+/m1/s1
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543n/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