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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Protein Hcar1'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Protein Hcar1


(Rattus norvegicus)
BDBM50462127
PNG
(CHEMBL4239086)
Show SMILES CCOc1cc(Cl)c(cc1N1CCOCC1)C(=O)NC(=O)Nc1nc2CCCCc2s1
Show InChI InChI=1S/C21H25ClN4O4S/c1-2-30-17-12-14(22)13(11-16(17)26-7-9-29-10-8-26)19(27)24-20(28)25-21-23-15-5-3-4-6-18(15)31-21/h11-12H,2-10H2,1H3,(H2,23,24,25,27,28)
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PC sid
UniChem
Article
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n/an/an/an/a 240n/an/an/an/a



CSIR-National Chemical Laboratory

Curated by ChEMBL


Assay Description
Agonist activity at rat GPR81 expressed in T-REx-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 30 mins ...


J Med Chem 61: 3779-3798 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00718
BindingDB Entry DOI: 10.7270/Q2GT5QTK
More data for this
Ligand-Target Pair
Protein Hcar1


(Rattus norvegicus)
BDBM50462122
PNG
(CHEMBL4240407)
Show SMILES CCOc1cc(Cl)c(cc1N1CCOCC1)C(=O)NC(=O)Nc1nc2CC[Si](C)(Cc2s1)c1ccc(OC)cc1
Show InChI InChI=1S/C28H33ClN4O5SSi/c1-4-38-24-16-21(29)20(15-23(24)33-10-12-37-13-11-33)26(34)31-27(35)32-28-30-22-9-14-40(3,17-25(22)39-28)19-7-5-18(36-2)6-8-19/h5-8,15-16H,4,9-14,17H2,1-3H3,(H2,30,31,32,34,35)
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PC sid
UniChem
Article
PubMed
n/an/an/an/a 1.00E+3n/an/an/an/a



CSIR-National Chemical Laboratory

Curated by ChEMBL


Assay Description
Agonist activity at rat GPR81 expressed in T-REx-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 30 mins ...


J Med Chem 61: 3779-3798 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00718
BindingDB Entry DOI: 10.7270/Q2GT5QTK
More data for this
Ligand-Target Pair
Protein Hcar1


(Rattus norvegicus)
BDBM50462128
PNG
(CHEMBL4248415)
Show SMILES CCOc1cc(Cl)c(cc1N1CCOCC1)C(=O)NC(=O)Nc1nc2CC[Si](C)(Cc2s1)c1c(OC)cccc1OC
Show InChI InChI=1S/C29H35ClN4O6SSi/c1-5-40-24-16-19(30)18(15-21(24)34-10-12-39-13-11-34)27(35)32-28(36)33-29-31-20-9-14-42(4,17-25(20)41-29)26-22(37-2)7-6-8-23(26)38-3/h6-8,15-16H,5,9-14,17H2,1-4H3,(H2,31,32,33,35,36)
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n/an/an/an/a 1.20E+3n/an/an/an/a



CSIR-National Chemical Laboratory

Curated by ChEMBL


Assay Description
Agonist activity at rat GPR81 expressed in T-REx-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 30 mins ...


J Med Chem 61: 3779-3798 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00718
BindingDB Entry DOI: 10.7270/Q2GT5QTK
More data for this
Ligand-Target Pair
Protein Hcar1


(Rattus norvegicus)
BDBM50391825
PNG
(CHEMBL2146910)
Show SMILES OC(=O)c1cc(O)cc(Cl)c1
Show InChI InChI=1S/C7H5ClO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,(H,10,11)
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 7.00E+3n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at rat GPR81


ACS Med Chem Lett 3: 637-639 (2012)


Article DOI: 10.1021/ml3000676
BindingDB Entry DOI: 10.7270/Q27945RB
More data for this
Ligand-Target Pair