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BDBM50398123 CHEMBL2182029

SMILES: C[C@@H](OC(=O)Nc1c(C)nnn1-c1ccc(cc1)-c1ccc(cc1)C1(CC1)C(O)=O)c1ccccc1

InChI Key: InChIKey=PXQUHYSYFWQRMF-LJQANCHMSA-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 = 50398123   
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))
BDBM50398123
PNG
(CHEMBL2182029)
Show SMILES C[C@@H](OC(=O)Nc1c(C)nnn1-c1ccc(cc1)-c1ccc(cc1)C1(CC1)C(O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C28H26N4O4/c1-18-25(29-27(35)36-19(2)20-6-4-3-5-7-20)32(31-30-18)24-14-10-22(11-15-24)21-8-12-23(13-9-21)28(16-17-28)26(33)34/h3-15,19H,16-17H2,1-2H3,(H,29,35)(H,33,34)/t19-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 25n/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 1


(Homo sapiens (Human))
BDBM50398123
PNG
(CHEMBL2182029)
Show SMILES C[C@@H](OC(=O)Nc1c(C)nnn1-c1ccc(cc1)-c1ccc(cc1)C1(CC1)C(O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C28H26N4O4/c1-18-25(29-27(35)36-19(2)20-6-4-3-5-7-20)32(31-30-18)24-14-10-22(11-15-24)21-8-12-23(13-9-21)28(16-17-28)26(33)34/h3-15,19H,16-17H2,1-2H3,(H,29,35)(H,33,34)/t19-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 100n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Antagonist activity at LPA1 in human lung fibroblasts assessed as inhibition of LPA-induced contraction after 18 hrs by 3D collagen gel contraction a...


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