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Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with Target = 'Receptor-type tyrosine-protein phosphatase S'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Receptor-type tyrosine-protein phosphatase S


(Homo sapiens (Human))
BDBM50131836
PNG
(CHEMBL3633138)
Show SMILES OC(=O)c1ccc(NC(=O)CCCCn2cc(CN(CC(=O)N(Cc3ccc(cc3)C3CCCCC3)c3ccc(C(O)=O)c(O)c3)S(=O)(=O)c3cccc4cccnc34)nn2)cc1O
Show InChI InChI=1S/C46H47N7O10S/c54-39-24-34(18-20-37(39)45(58)59)48-42(56)13-4-5-23-51-27-35(49-50-51)28-52(64(62,63)41-12-6-10-33-11-7-22-47-44(33)41)29-43(57)53(36-19-21-38(46(60)61)40(55)25-36)26-30-14-16-32(17-15-30)31-8-2-1-3-9-31/h6-7,10-12,14-22,24-25,27,31,54-55H,1-5,8-9,13,23,26,28-29H2,(H,48,56)(H,58,59)(H,60,61)
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 600n/an/an/an/an/an/a



University of Toronto Mississauga

Curated by ChEMBL


Assay Description
Binding affinity against delta opioid receptor in mouse hot plate test


Citation and Details
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein phosphatase S


(Homo sapiens (Human))
BDBM50131837
PNG
(CHEMBL3633139)
Show SMILES OC(=O)c1ccc(NC(=O)CCCCCn2cc(CN(CC(=O)N(Cc3ccc(cc3)C3CCCCC3)c3ccc(C(O)=O)c(O)c3)S(=O)(=O)c3cccc4cccnc34)nn2)cc1O
Show InChI InChI=1S/C47H49N7O10S/c55-40-25-35(19-21-38(40)46(59)60)49-43(57)14-5-2-6-24-52-28-36(50-51-52)29-53(65(63,64)42-13-7-11-34-12-8-23-48-45(34)42)30-44(58)54(37-20-22-39(47(61)62)41(56)26-37)27-31-15-17-33(18-16-31)32-9-3-1-4-10-32/h7-8,11-13,15-23,25-26,28,32,55-56H,1-6,9-10,14,24,27,29-30H2,(H,49,57)(H,59,60)(H,61,62)
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 900n/an/an/an/an/an/a



University of Toronto Mississauga

Curated by ChEMBL


Assay Description
Binding affinity against delta opioid receptor in mouse hot plate test


Citation and Details
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein phosphatase S


(Homo sapiens (Human))
BDBM50353440
PNG
(CHEMBL1829864 | US10196373, Compound 45F)
Show SMILES CN(CC(=O)N(Cc1ccc(cc1)C1CCCCC1)c1ccc(C(O)=O)c(O)c1)S(=O)(=O)c1cccc2cccnc12
Show InChI InChI=1S/C32H33N3O6S/c1-34(42(40,41)29-11-5-9-25-10-6-18-33-31(25)29)21-30(37)35(26-16-17-27(32(38)39)28(36)19-26)20-22-12-14-24(15-13-22)23-7-3-2-4-8-23/h5-6,9-19,23,36H,2-4,7-8,20-21H2,1H3,(H,38,39)
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 4.30E+3n/an/an/an/an/an/a



University of Toronto Mississauga

Curated by ChEMBL


Assay Description
Binding affinity against delta opioid receptor in mouse hot plate test


Citation and Details
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein phosphatase S


(Homo sapiens (Human))
BDBM50131835
PNG
(CHEMBL3632914)
Show SMILES OC(=O)c1ccc(NC(=O)CCCn2cc(CN(CC(=O)N(Cc3ccc(cc3)C3CCCCC3)c3ccc(C(O)=O)c(O)c3)S(=O)(=O)c3cccc4cccnc34)nn2)cc1O
Show InChI InChI=1S/C45H45N7O10S/c53-38-23-33(17-19-36(38)44(57)58)47-41(55)12-6-22-50-26-34(48-49-50)27-51(63(61,62)40-11-4-9-32-10-5-21-46-43(32)40)28-42(56)52(35-18-20-37(45(59)60)39(54)24-35)25-29-13-15-31(16-14-29)30-7-2-1-3-8-30/h4-5,9-11,13-21,23-24,26,30,53-54H,1-3,6-8,12,22,25,27-28H2,(H,47,55)(H,57,58)(H,59,60)
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 7.90E+3n/an/an/an/an/an/a



University of Toronto Mississauga

Curated by ChEMBL


Assay Description
Binding affinity against delta opioid receptor in mouse hot plate test


Citation and Details
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein phosphatase S


(Homo sapiens (Human))
BDBM50054344
PNG
(CHEMBL3319356 | US9522881, 11a-1 L97M74)
Show SMILES Cn1c(c(I)c2cc(C(O)=O)c(O)cc12)-c1cccc(NC(=O)C(=O)Nc2ccc(cc2)-c2ccsc2)c1
Show InChI InChI=1S/C28H20IN3O5S/c1-32-22-13-23(33)21(28(36)37)12-20(22)24(29)25(32)16-3-2-4-19(11-16)31-27(35)26(34)30-18-7-5-15(6-8-18)17-9-10-38-14-17/h2-14,33H,1H3,(H,30,34)(H,31,35)(H,36,37)
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 8.60E+3n/an/an/an/an/an/a



Indiana University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of PTPsigma (unknown origin)


J Med Chem 57: 6594-609 (2014)

More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein phosphatase S


(Homo sapiens (Human))
BDBM50131834
PNG
(CHEMBL3632913)
Show SMILES OC(=O)c1ccc(NC(=O)CCn2cc(CN(CC(=O)N(Cc3ccc(cc3)C3CCCCC3)c3ccc(C(O)=O)c(O)c3)S(=O)(=O)c3cccc4cccnc34)nn2)cc1O
Show InChI InChI=1S/C44H43N7O10S/c52-37-22-32(15-17-35(37)43(56)57)46-40(54)19-21-49-25-33(47-48-49)26-50(62(60,61)39-10-4-8-31-9-5-20-45-42(31)39)27-41(55)51(34-16-18-36(44(58)59)38(53)23-34)24-28-11-13-30(14-12-28)29-6-2-1-3-7-29/h4-5,8-18,20,22-23,25,29,52-53H,1-3,6-7,19,21,24,26-27H2,(H,46,54)(H,56,57)(H,58,59)
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 1.18E+4n/an/an/an/an/an/a



University of Toronto Mississauga

Curated by ChEMBL


Assay Description
Binding affinity against delta opioid receptor in mouse hot plate test


Citation and Details
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein phosphatase S


(Homo sapiens (Human))
BDBM50131833
PNG
(CHEMBL3632912)
Show SMILES OC(=O)c1ccc(NC(=O)Cn2cc(CN(CC(=O)N(Cc3ccc(cc3)C3CCCCC3)c3ccc(C(O)=O)c(O)c3)S(=O)(=O)c3cccc4cccnc34)nn2)cc1O
Show InChI InChI=1S/C43H41N7O10S/c51-36-20-31(15-17-34(36)42(55)56)45-39(53)25-48-23-32(46-47-48)24-49(61(59,60)38-10-4-8-30-9-5-19-44-41(30)38)26-40(54)50(33-16-18-35(43(57)58)37(52)21-33)22-27-11-13-29(14-12-27)28-6-2-1-3-7-28/h4-5,8-21,23,28,51-52H,1-3,6-7,22,24-26H2,(H,45,53)(H,55,56)(H,57,58)
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 1.56E+4n/an/an/an/an/an/a



University of Toronto Mississauga

Curated by ChEMBL


Assay Description
Binding affinity against delta opioid receptor in mouse hot plate test


Citation and Details
More data for this
Ligand-Target Pair