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BDBM50127354 (S)-3-[(3-Phenyl-ureido)-methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioic acid [(R)-1-(2-methoxy-benzyl)-pyrrolidin-2-ylmethyl]-amide::CHEMBL40993

SMILES: COc1ccccc1CN1CCC[C@@H]1CNC(=S)N1Cc2ccccc2C[C@H]1CNC(=O)Nc1ccccc1

InChI Key: InChIKey=MQBFVOJTCPVYPE-IZLXSDGUSA-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 = 50127354   
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))
BDBM50127354
PNG
((S)-3-[(3-Phenyl-ureido)-methyl]-3,4-dihydro-1H-is...)
Show SMILES COc1ccccc1CN1CCC[C@@H]1CNC(=S)N1Cc2ccccc2C[C@H]1CNC(=O)Nc1ccccc1
Show InChI InChI=1S/C31H37N5O2S/c1-38-29-16-8-7-12-25(29)21-35-17-9-15-27(35)19-33-31(39)36-22-24-11-6-5-10-23(24)18-28(36)20-32-30(37)34-26-13-3-2-4-14-26/h2-8,10-14,16,27-28H,9,15,17-22H2,1H3,(H,33,39)(H2,32,34,37)/t27-,28+/m1/s1
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PC sid
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8.80n/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
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50127354
PNG
((S)-3-[(3-Phenyl-ureido)-methyl]-3,4-dihydro-1H-is...)
Show SMILES COc1ccccc1CN1CCC[C@@H]1CNC(=S)N1Cc2ccccc2C[C@H]1CNC(=O)Nc1ccccc1
Show InChI InChI=1S/C31H37N5O2S/c1-38-29-16-8-7-12-25(29)21-35-17-9-15-27(35)19-33-31(39)36-22-24-11-6-5-10-23(24)18-28(36)20-32-30(37)34-26-13-3-2-4-14-26/h2-8,10-14,16,27-28H,9,15,17-22H2,1H3,(H,33,39)(H2,32,34,37)/t27-,28+/m1/s1
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109n/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
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50127354
PNG
((S)-3-[(3-Phenyl-ureido)-methyl]-3,4-dihydro-1H-is...)
Show SMILES COc1ccccc1CN1CCC[C@@H]1CNC(=S)N1Cc2ccccc2C[C@H]1CNC(=O)Nc1ccccc1
Show InChI InChI=1S/C31H37N5O2S/c1-38-29-16-8-7-12-25(29)21-35-17-9-15-27(35)19-33-31(39)36-22-24-11-6-5-10-23(24)18-28(36)20-32-30(37)34-26-13-3-2-4-14-26/h2-8,10-14,16,27-28H,9,15,17-22H2,1H3,(H,33,39)(H2,32,34,37)/t27-,28+/m1/s1
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509n/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