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BDBM50174966 6-Methylsulfamoyl-chroman-2-carboxylic acid [(S)-2-((S)-3-hydroxy-pyrrolidin-1-yl)-1-phenyl-ethyl]-methyl-amide::CHEMBL199111

SMILES: CNS(=O)(=O)c1ccc2OC(CCc2c1)C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1

InChI Key: InChIKey=ACGXEHCYMVMMDU-ZPVUCFGCSA-N

Data: 2 KI  1 IC50

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 = 50174966   
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))
BDBM50174966
PNG
(6-Methylsulfamoyl-chroman-2-carboxylic acid [(S)-2...)
Show SMILES CNS(=O)(=O)c1ccc2OC(CCc2c1)C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1
Show InChI InChI=1S/C24H31N3O5S/c1-25-33(30,31)20-9-11-22-18(14-20)8-10-23(32-22)24(29)26(2)21(17-6-4-3-5-7-17)16-27-13-12-19(28)15-27/h3-7,9,11,14,19,21,23,25,28H,8,10,12-13,15-16H2,1-2H3/t19-,21+,23?/m0/s1
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19n/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))
BDBM50174966
PNG
(6-Methylsulfamoyl-chroman-2-carboxylic acid [(S)-2...)
Show SMILES CNS(=O)(=O)c1ccc2OC(CCc2c1)C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1
Show InChI InChI=1S/C24H31N3O5S/c1-25-33(30,31)20-9-11-22-18(14-20)8-10-23(32-22)24(29)26(2)21(17-6-4-3-5-7-17)16-27-13-12-19(28)15-27/h3-7,9,11,14,19,21,23,25,28H,8,10,12-13,15-16H2,1-2H3/t19-,21+,23?/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))
BDBM50174966
PNG
(6-Methylsulfamoyl-chroman-2-carboxylic acid [(S)-2...)
Show SMILES CNS(=O)(=O)c1ccc2OC(CCc2c1)C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1
Show InChI InChI=1S/C24H31N3O5S/c1-25-33(30,31)20-9-11-22-18(14-20)8-10-23(32-22)24(29)26(2)21(17-6-4-3-5-7-17)16-27-13-12-19(28)15-27/h3-7,9,11,14,19,21,23,25,28H,8,10,12-13,15-16H2,1-2H3/t19-,21+,23?/m0/s1
PDB

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CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 320n/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