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BDBM50050755 5-{3-[4-(1-{[2-(3,4-Dichloro-phenyl)-acetyl]-methyl-amino}-2-pyrrolidin-1-yl-ethyl)-phenyl]-thioureido}-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-benzoic acid; compound with triethyl-amine::CHEMBL430971

SMILES: CN(C(CN1CCCC1)c1ccc(NC(=S)Nc2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1

InChI Key: InChIKey=XJOLOTRJMYOCGB-UHFFFAOYSA-N

Data: 2 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 2 hits for monomerid = 50050755   
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


(Mus musculus (Mouse))
BDBM50050755
PNG
(5-{3-[4-(1-{[2-(3,4-Dichloro-phenyl)-acetyl]-methy...)
Show SMILES CN(C(CN1CCCC1)c1ccc(NC(=S)Nc2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 |(-1.69,-15.08,;-1.72,-13.54,;-.39,-12.75,;.98,-13.51,;1.38,-15.03,;2.93,-15.2,;3.25,-16.71,;1.9,-17.5,;.75,-16.45,;-.43,-11.21,;.88,-10.43,;.85,-8.89,;-.49,-8.13,;-.55,-6.56,;1.03,-6.56,;1.06,-8.09,;2.36,-5.76,;3.7,-6.5,;3.73,-8.04,;5.08,-8.78,;6.4,-7.97,;6.35,-6.43,;5.01,-5.7,;6.33,-4.88,;7.68,-4.09,;4.99,-4.13,;7.74,-8.71,;7.77,-10.25,;6.46,-11.04,;6.5,-12.58,;7.86,-13.31,;7.89,-14.85,;9.17,-12.52,;9.12,-10.98,;10.43,-10.19,;10.39,-8.65,;12.1,-7.77,;12.19,-5.87,;13.9,-4.99,;10.59,-4.83,;8.89,-5.71,;8.79,-7.6,;-1.82,-8.95,;-1.79,-10.48,;-3.07,-12.81,;-3.1,-11.27,;-4.39,-13.6,;-5.73,-12.87,;-5.76,-11.31,;-7.13,-10.59,;-8.44,-11.38,;-9.78,-10.64,;-8.41,-12.92,;-9.73,-13.72,;-7.06,-13.67,)|
Show InChI InChI=1S/C42H36Cl2N4O6S/c1-47(39(51)19-24-4-15-34(43)35(44)18-24)36(23-48-16-2-3-17-48)25-5-7-26(8-6-25)45-42(55)46-27-9-12-30(33(20-27)41(52)53)40-31-13-10-28(49)21-37(31)54-38-22-29(50)11-14-32(38)40/h4-15,18,20-22,36,49H,2-3,16-17,19,23H2,1H3,(H,52,53)(H2,45,46,55)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 13n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibitory activity against Opioid receptor kappa 1 in electrically stimulated mouse vas deferens (MVD) preparation.


J Med Chem 39: 1729-35 (1996)


Article DOI: 10.1021/jm950813b
BindingDB Entry DOI: 10.7270/Q27S7PFG
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50050755
PNG
(5-{3-[4-(1-{[2-(3,4-Dichloro-phenyl)-acetyl]-methy...)
Show SMILES CN(C(CN1CCCC1)c1ccc(NC(=S)Nc2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 |(-1.69,-15.08,;-1.72,-13.54,;-.39,-12.75,;.98,-13.51,;1.38,-15.03,;2.93,-15.2,;3.25,-16.71,;1.9,-17.5,;.75,-16.45,;-.43,-11.21,;.88,-10.43,;.85,-8.89,;-.49,-8.13,;-.55,-6.56,;1.03,-6.56,;1.06,-8.09,;2.36,-5.76,;3.7,-6.5,;3.73,-8.04,;5.08,-8.78,;6.4,-7.97,;6.35,-6.43,;5.01,-5.7,;6.33,-4.88,;7.68,-4.09,;4.99,-4.13,;7.74,-8.71,;7.77,-10.25,;6.46,-11.04,;6.5,-12.58,;7.86,-13.31,;7.89,-14.85,;9.17,-12.52,;9.12,-10.98,;10.43,-10.19,;10.39,-8.65,;12.1,-7.77,;12.19,-5.87,;13.9,-4.99,;10.59,-4.83,;8.89,-5.71,;8.79,-7.6,;-1.82,-8.95,;-1.79,-10.48,;-3.07,-12.81,;-3.1,-11.27,;-4.39,-13.6,;-5.73,-12.87,;-5.76,-11.31,;-7.13,-10.59,;-8.44,-11.38,;-9.78,-10.64,;-8.41,-12.92,;-9.73,-13.72,;-7.06,-13.67,)|
Show InChI InChI=1S/C42H36Cl2N4O6S/c1-47(39(51)19-24-4-15-34(43)35(44)18-24)36(23-48-16-2-3-17-48)25-5-7-26(8-6-25)45-42(55)46-27-9-12-30(33(20-27)41(52)53)40-31-13-10-28(49)21-37(31)54-38-22-29(50)11-14-32(38)40/h4-15,18,20-22,36,49H,2-3,16-17,19,23H2,1H3,(H,52,53)(H2,45,46,55)
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.20n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibitory activity against Opioid receptor kappa 1 in electrically stimulated guinea pig longitudinal ileal muscle (GPI) preparation.


J Med Chem 39: 1729-35 (1996)


Article DOI: 10.1021/jm950813b
BindingDB Entry DOI: 10.7270/Q27S7PFG
More data for this
Ligand-Target Pair