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BDBM50398089 CHEMBL2182051::US9321738, 14

SMILES: C[C@@H](OC(=O)Nc1c(nnn1C)-c1ccc(cc1)C1CCC(CC(O)=O)CC1)c1ccccc1

InChI Key: InChIKey=QVGKIYDRQMXFEP-PGYGNJIDSA-N

Data: 5 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 5 hits for monomerid = 50398089   
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))
BDBM50398089
PNG
(CHEMBL2182051 | US9321738, 14)
Show SMILES C[C@@H](OC(=O)Nc1c(nnn1C)-c1ccc(cc1)C1CCC(CC(O)=O)CC1)c1ccccc1 |r,wD:1.0,(51.8,-50.88,;51.04,-52.22,;49.5,-52.23,;48.72,-50.9,;49.48,-49.56,;47.18,-50.91,;46.4,-49.58,;44.94,-49.14,;44.9,-47.61,;46.34,-47.1,;47.28,-48.32,;48.82,-48.29,;43.57,-49.86,;43.51,-51.4,;42.15,-52.11,;40.85,-51.28,;40.92,-49.74,;42.28,-49.03,;39.48,-51.99,;39.42,-53.53,;38.05,-54.24,;36.75,-53.41,;35.38,-54.12,;34.08,-53.29,;32.71,-54,;34.15,-51.75,;36.82,-51.86,;38.19,-51.16,;51.82,-53.55,;51.06,-54.88,;51.83,-56.21,;53.38,-56.2,;54.14,-54.85,;53.35,-53.52,)|
Show InChI InChI=1S/C26H30N4O4/c1-17(19-6-4-3-5-7-19)34-26(33)27-25-24(28-29-30(25)2)22-14-12-21(13-15-22)20-10-8-18(9-11-20)16-23(31)32/h3-7,12-15,17-18,20H,8-11,16H2,1-2H3,(H,27,33)(H,31,32)/t17-,18?,20?/m1/s1
PDB

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US Patent
n/an/a 58n/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 3 (LPAR3)


(Homo sapiens (Human))
BDBM50398089
PNG
(CHEMBL2182051 | US9321738, 14)
Show SMILES C[C@@H](OC(=O)Nc1c(nnn1C)-c1ccc(cc1)C1CCC(CC(O)=O)CC1)c1ccccc1 |r,wD:1.0,(51.8,-50.88,;51.04,-52.22,;49.5,-52.23,;48.72,-50.9,;49.48,-49.56,;47.18,-50.91,;46.4,-49.58,;44.94,-49.14,;44.9,-47.61,;46.34,-47.1,;47.28,-48.32,;48.82,-48.29,;43.57,-49.86,;43.51,-51.4,;42.15,-52.11,;40.85,-51.28,;40.92,-49.74,;42.28,-49.03,;39.48,-51.99,;39.42,-53.53,;38.05,-54.24,;36.75,-53.41,;35.38,-54.12,;34.08,-53.29,;32.71,-54,;34.15,-51.75,;36.82,-51.86,;38.19,-51.16,;51.82,-53.55,;51.06,-54.88,;51.83,-56.21,;53.38,-56.2,;54.14,-54.85,;53.35,-53.52,)|
Show InChI InChI=1S/C26H30N4O4/c1-17(19-6-4-3-5-7-19)34-26(33)27-25-24(28-29-30(25)2)22-14-12-21(13-15-22)20-10-8-18(9-11-20)16-23(31)32/h3-7,12-15,17-18,20H,8-11,16H2,1-2H3,(H,27,33)(H,31,32)/t17-,18?,20?/m1/s1
UniProtKB/SwissProt

antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
US Patent
n/an/a 1.86E+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
Lysophosphatidic acid receptor 1


(Homo sapiens (Human))
BDBM50398089
PNG
(CHEMBL2182051 | US9321738, 14)
Show SMILES C[C@@H](OC(=O)Nc1c(nnn1C)-c1ccc(cc1)C1CCC(CC(O)=O)CC1)c1ccccc1 |r,wD:1.0,(51.8,-50.88,;51.04,-52.22,;49.5,-52.23,;48.72,-50.9,;49.48,-49.56,;47.18,-50.91,;46.4,-49.58,;44.94,-49.14,;44.9,-47.61,;46.34,-47.1,;47.28,-48.32,;48.82,-48.29,;43.57,-49.86,;43.51,-51.4,;42.15,-52.11,;40.85,-51.28,;40.92,-49.74,;42.28,-49.03,;39.48,-51.99,;39.42,-53.53,;38.05,-54.24,;36.75,-53.41,;35.38,-54.12,;34.08,-53.29,;32.71,-54,;34.15,-51.75,;36.82,-51.86,;38.19,-51.16,;51.82,-53.55,;51.06,-54.88,;51.83,-56.21,;53.38,-56.2,;54.14,-54.85,;53.35,-53.52,)|
Show InChI InChI=1S/C26H30N4O4/c1-17(19-6-4-3-5-7-19)34-26(33)27-25-24(28-29-30(25)2)22-14-12-21(13-15-22)20-10-8-18(9-11-20)16-23(31)32/h3-7,12-15,17-18,20H,8-11,16H2,1-2H3,(H,27,33)(H,31,32)/t17-,18?,20?/m1/s1
PDB

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antibodypedia
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PC cid
PC sid
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Article
PubMed
n/an/a 58n/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))
BDBM50398089
PNG
(CHEMBL2182051 | US9321738, 14)
Show SMILES C[C@@H](OC(=O)Nc1c(nnn1C)-c1ccc(cc1)C1CCC(CC(O)=O)CC1)c1ccccc1 |r,wD:1.0,(51.8,-50.88,;51.04,-52.22,;49.5,-52.23,;48.72,-50.9,;49.48,-49.56,;47.18,-50.91,;46.4,-49.58,;44.94,-49.14,;44.9,-47.61,;46.34,-47.1,;47.28,-48.32,;48.82,-48.29,;43.57,-49.86,;43.51,-51.4,;42.15,-52.11,;40.85,-51.28,;40.92,-49.74,;42.28,-49.03,;39.48,-51.99,;39.42,-53.53,;38.05,-54.24,;36.75,-53.41,;35.38,-54.12,;34.08,-53.29,;32.71,-54,;34.15,-51.75,;36.82,-51.86,;38.19,-51.16,;51.82,-53.55,;51.06,-54.88,;51.83,-56.21,;53.38,-56.2,;54.14,-54.85,;53.35,-53.52,)|
Show InChI InChI=1S/C26H30N4O4/c1-17(19-6-4-3-5-7-19)34-26(33)27-25-24(28-29-30(25)2)22-14-12-21(13-15-22)20-10-8-18(9-11-20)16-23(31)32/h3-7,12-15,17-18,20H,8-11,16H2,1-2H3,(H,27,33)(H,31,32)/t17-,18?,20?/m1/s1
UniProtKB/SwissProt

antibodypedia
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PC sid
UniChem
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n/an/a 1.86E+4n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant LPA3 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))
BDBM50398089
PNG
(CHEMBL2182051 | US9321738, 14)
Show SMILES C[C@@H](OC(=O)Nc1c(nnn1C)-c1ccc(cc1)C1CCC(CC(O)=O)CC1)c1ccccc1 |r,wD:1.0,(51.8,-50.88,;51.04,-52.22,;49.5,-52.23,;48.72,-50.9,;49.48,-49.56,;47.18,-50.91,;46.4,-49.58,;44.94,-49.14,;44.9,-47.61,;46.34,-47.1,;47.28,-48.32,;48.82,-48.29,;43.57,-49.86,;43.51,-51.4,;42.15,-52.11,;40.85,-51.28,;40.92,-49.74,;42.28,-49.03,;39.48,-51.99,;39.42,-53.53,;38.05,-54.24,;36.75,-53.41,;35.38,-54.12,;34.08,-53.29,;32.71,-54,;34.15,-51.75,;36.82,-51.86,;38.19,-51.16,;51.82,-53.55,;51.06,-54.88,;51.83,-56.21,;53.38,-56.2,;54.14,-54.85,;53.35,-53.52,)|
Show InChI InChI=1S/C26H30N4O4/c1-17(19-6-4-3-5-7-19)34-26(33)27-25-24(28-29-30(25)2)22-14-12-21(13-15-22)20-10-8-18(9-11-20)16-23(31)32/h3-7,12-15,17-18,20H,8-11,16H2,1-2H3,(H,27,33)(H,31,32)/t17-,18?,20?/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 220n/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