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BDBM50016952 CHEMBL3286796

SMILES: O[C@@H](C\C=C\[C@H]1[C@H](O)C[C@@H](Cl)[C@@H]1C\C=C/CCCC(O)=O)C1(CC=C)CCC1

InChI Key: InChIKey=XXTBGKDWFYXGDZ-KJCKJCAZSA-N

Data: 5 KI  1 EC50

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 6 hits for monomerid = 50016952   
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
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM50016952
PNG
(CHEMBL3286796)
Show SMILES O[C@@H](C\C=C\[C@H]1[C@H](O)C[C@@H](Cl)[C@@H]1C\C=C/CCCC(O)=O)C1(CC=C)CCC1 |r|
Show InChI InChI=1S/C23H35ClO4/c1-2-13-23(14-8-15-23)21(26)11-7-10-18-17(19(24)16-20(18)25)9-5-3-4-6-12-22(27)28/h2-3,5,7,10,17-21,25-26H,1,4,6,8-9,11-16H2,(H,27,28)/b5-3-,10-7+/t17-,18-,19-,20-,21+/m1/s1
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PubMed
1.70n/an/an/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to EP2 receptor (unknown origin) by competitive binding assay


J Med Chem 57: 4454-65 (2014)


Article DOI: 10.1021/jm401431x
BindingDB Entry DOI: 10.7270/Q2CR5VXZ
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP1 subtype (EP1)


(Homo sapiens (Human))
BDBM50016952
PNG
(CHEMBL3286796)
Show SMILES O[C@@H](C\C=C\[C@H]1[C@H](O)C[C@@H](Cl)[C@@H]1C\C=C/CCCC(O)=O)C1(CC=C)CCC1 |r|
Show InChI InChI=1S/C23H35ClO4/c1-2-13-23(14-8-15-23)21(26)11-7-10-18-17(19(24)16-20(18)25)9-5-3-4-6-12-22(27)28/h2-3,5,7,10,17-21,25-26H,1,4,6,8-9,11-16H2,(H,27,28)/b5-3-,10-7+/t17-,18-,19-,20-,21+/m1/s1
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Article
PubMed
1.30E+3n/an/an/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to EP1 receptor (unknown origin)


J Med Chem 57: 4454-65 (2014)


Article DOI: 10.1021/jm401431x
BindingDB Entry DOI: 10.7270/Q2CR5VXZ
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50016952
PNG
(CHEMBL3286796)
Show SMILES O[C@@H](C\C=C\[C@H]1[C@H](O)C[C@@H](Cl)[C@@H]1C\C=C/CCCC(O)=O)C1(CC=C)CCC1 |r|
Show InChI InChI=1S/C23H35ClO4/c1-2-13-23(14-8-15-23)21(26)11-7-10-18-17(19(24)16-20(18)25)9-5-3-4-6-12-22(27)28/h2-3,5,7,10,17-21,25-26H,1,4,6,8-9,11-16H2,(H,27,28)/b5-3-,10-7+/t17-,18-,19-,20-,21+/m1/s1
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PubMed
2.30E+3n/an/an/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to EP4 receptor (unknown origin)


J Med Chem 57: 4454-65 (2014)


Article DOI: 10.1021/jm401431x
BindingDB Entry DOI: 10.7270/Q2CR5VXZ
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor


(Homo sapiens (Human))
BDBM50016952
PNG
(CHEMBL3286796)
Show SMILES O[C@@H](C\C=C\[C@H]1[C@H](O)C[C@@H](Cl)[C@@H]1C\C=C/CCCC(O)=O)C1(CC=C)CCC1 |r|
Show InChI InChI=1S/C23H35ClO4/c1-2-13-23(14-8-15-23)21(26)11-7-10-18-17(19(24)16-20(18)25)9-5-3-4-6-12-22(27)28/h2-3,5,7,10,17-21,25-26H,1,4,6,8-9,11-16H2,(H,27,28)/b5-3-,10-7+/t17-,18-,19-,20-,21+/m1/s1
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2.70E+3n/an/an/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to EP3 receptor (unknown origin)


J Med Chem 57: 4454-65 (2014)


Article DOI: 10.1021/jm401431x
BindingDB Entry DOI: 10.7270/Q2CR5VXZ
More data for this
Ligand-Target Pair
Prostanoid IP receptor


(Homo sapiens (Human))
BDBM50016952
PNG
(CHEMBL3286796)
Show SMILES O[C@@H](C\C=C\[C@H]1[C@H](O)C[C@@H](Cl)[C@@H]1C\C=C/CCCC(O)=O)C1(CC=C)CCC1 |r|
Show InChI InChI=1S/C23H35ClO4/c1-2-13-23(14-8-15-23)21(26)11-7-10-18-17(19(24)16-20(18)25)9-5-3-4-6-12-22(27)28/h2-3,5,7,10,17-21,25-26H,1,4,6,8-9,11-16H2,(H,27,28)/b5-3-,10-7+/t17-,18-,19-,20-,21+/m1/s1
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1.00E+4n/an/an/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to prostanoid IP receptor (unknown origin)


J Med Chem 57: 4454-65 (2014)


Article DOI: 10.1021/jm401431x
BindingDB Entry DOI: 10.7270/Q2CR5VXZ
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))
BDBM50016952
PNG
(CHEMBL3286796)
Show SMILES O[C@@H](C\C=C\[C@H]1[C@H](O)C[C@@H](Cl)[C@@H]1C\C=C/CCCC(O)=O)C1(CC=C)CCC1 |r|
Show InChI InChI=1S/C23H35ClO4/c1-2-13-23(14-8-15-23)21(26)11-7-10-18-17(19(24)16-20(18)25)9-5-3-4-6-12-22(27)28/h2-3,5,7,10,17-21,25-26H,1,4,6,8-9,11-16H2,(H,27,28)/b5-3-,10-7+/t17-,18-,19-,20-,21+/m1/s1
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PubMed
n/an/an/an/a 1.80n/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Agonist activity at EP2 receptor (unknown origin) by functional assay


J Med Chem 57: 4454-65 (2014)


Article DOI: 10.1021/jm401431x
BindingDB Entry DOI: 10.7270/Q2CR5VXZ
More data for this
Ligand-Target Pair