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BDBM50398112 CHEMBL2182045::US9321738, 7

SMILES: CC(C)[C@@H](C)OC(=O)Nc1c(nnn1C)-c1ccc(cc1)-c1ccc(cc1)C1(CC1)C(O)=O

InChI Key: InChIKey=GTLJBSMYSBXGGC-MRXNPFEDSA-N

Data: 3 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 = 50398112   
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
Lysophosphatidic acid receptor 1


(Homo sapiens (Human))
BDBM50398112
PNG
(CHEMBL2182045 | US9321738, 7)
Show SMILES CC(C)[C@@H](C)OC(=O)Nc1c(nnn1C)-c1ccc(cc1)-c1ccc(cc1)C1(CC1)C(O)=O |r|
Show InChI InChI=1S/C25H28N4O4/c1-15(2)16(3)33-24(32)26-22-21(27-28-29(22)4)19-7-5-17(6-8-19)18-9-11-20(12-10-18)25(13-14-25)23(30)31/h5-12,15-16H,13-14H2,1-4H3,(H,26,32)(H,30,31)/t16-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
US Patent
n/an/a 70n/an/an/an/an/a25



HOFFMAN-LA ROCHE INC.

US Patent


Assay Description
Test compounds were prepared by adding 90 μL of HBSS/20 mM HEPES/0.1% BSA buffer to 2 μL of serially diluted compounds. To prepare serial dilut...


US Patent US9321738 (2016)


BindingDB Entry DOI: 10.7270/Q2B56HKJ
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 1


(Homo sapiens (Human))
BDBM50398112
PNG
(CHEMBL2182045 | US9321738, 7)
Show SMILES CC(C)[C@@H](C)OC(=O)Nc1c(nnn1C)-c1ccc(cc1)-c1ccc(cc1)C1(CC1)C(O)=O |r|
Show InChI InChI=1S/C25H28N4O4/c1-15(2)16(3)33-24(32)26-22-21(27-28-29(22)4)19-7-5-17(6-8-19)18-9-11-20(12-10-18)25(13-14-25)23(30)31/h5-12,15-16H,13-14H2,1-4H3,(H,26,32)(H,30,31)/t16-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 70n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant LPA1 expressed in chem-1 cells assessed as inhibition of LPA-induced intracellular calcium mobilization incu...


J Med Chem 55: 7920-39 (2012)


Article DOI: 10.1021/jm301022v
BindingDB Entry DOI: 10.7270/Q26974Q9
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 3 (LPAR3)


(Homo sapiens (Human))
BDBM50398112
PNG
(CHEMBL2182045 | US9321738, 7)
Show SMILES CC(C)[C@@H](C)OC(=O)Nc1c(nnn1C)-c1ccc(cc1)-c1ccc(cc1)C1(CC1)C(O)=O |r|
Show InChI InChI=1S/C25H28N4O4/c1-15(2)16(3)33-24(32)26-22-21(27-28-29(22)4)19-7-5-17(6-8-19)18-9-11-20(12-10-18)25(13-14-25)23(30)31/h5-12,15-16H,13-14H2,1-4H3,(H,26,32)(H,30,31)/t16-/m1/s1
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
US Patent
n/an/a>3.00E+4n/an/an/an/an/a25



HOFFMAN-LA ROCHE INC.

US Patent


Assay Description
Test compounds were prepared by adding 90 μL of HBSS/20 mM HEPES/0.1% BSA buffer to 2 μL of serially diluted compounds. To prepare serial dilut...


US Patent US9321738 (2016)


BindingDB Entry DOI: 10.7270/Q2B56HKJ
More data for this
Ligand-Target Pair