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BDBM50174960 CHEMBL197070::methyl ((R)-2-(((S)-2-((S)-3-hydroxypyrrolidin-1-yl)-1-phenylethyl)(methyl)carbamoyl)chroman-6-yl)methylcarbamate

SMILES: COC(=O)NCc1ccc2O[C@H](CCc2c1)C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1

InChI Key: InChIKey=PNDTYSVYFUUGGI-WMTXJRDZSA-N

Data: 2 KI  1 IC50

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Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50174960   
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
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50174960
PNG
(CHEMBL197070 | methyl ((R)-2-(((S)-2-((S)-3-hydrox...)
Show SMILES COC(=O)NCc1ccc2O[C@H](CCc2c1)C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1
Show InChI InChI=1S/C26H33N3O5/c1-28(22(19-6-4-3-5-7-19)17-29-13-12-21(30)16-29)25(31)24-11-9-20-14-18(8-10-23(20)34-24)15-27-26(32)33-2/h3-8,10,14,21-22,24,30H,9,11-13,15-17H2,1-2H3,(H,27,32)/t21-,22+,24+/m0/s1
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2.60n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Agonistic activity at kappa opioid receptor


Bioorg Med Chem Lett 15: 5114-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.094
BindingDB Entry DOI: 10.7270/Q23F4P6H
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50174960
PNG
(CHEMBL197070 | methyl ((R)-2-(((S)-2-((S)-3-hydrox...)
Show SMILES COC(=O)NCc1ccc2O[C@H](CCc2c1)C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1
Show InChI InChI=1S/C26H33N3O5/c1-28(22(19-6-4-3-5-7-19)17-29-13-12-21(30)16-29)25(31)24-11-9-20-14-18(8-10-23(20)34-24)15-27-26(32)33-2/h3-8,10,14,21-22,24,30H,9,11-13,15-17H2,1-2H3,(H,27,32)/t21-,22+,24+/m0/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Agonistic activity at mu opioid receptor


Bioorg Med Chem Lett 15: 5114-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.094
BindingDB Entry DOI: 10.7270/Q23F4P6H
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50174960
PNG
(CHEMBL197070 | methyl ((R)-2-(((S)-2-((S)-3-hydrox...)
Show SMILES COC(=O)NCc1ccc2O[C@H](CCc2c1)C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1
Show InChI InChI=1S/C26H33N3O5/c1-28(22(19-6-4-3-5-7-19)17-29-13-12-21(30)16-29)25(31)24-11-9-20-14-18(8-10-23(20)34-24)15-27-26(32)33-2/h3-8,10,14,21-22,24,30H,9,11-13,15-17H2,1-2H3,(H,27,32)/t21-,22+,24+/m0/s1
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n/an/a 4.20E+3n/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against CYP2D6


Bioorg Med Chem Lett 15: 5114-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.094
BindingDB Entry DOI: 10.7270/Q23F4P6H
More data for this
Ligand-Target Pair