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Compile Data Set for Download or QSAR

Found 656 hits with Last Name = 'gharbaoui' and Initial = 't'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
PTGIR


(RAT)
BDBM23954
PNG
(5-[(2E,3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S)-3-hydro...)
Show SMILES [H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O
Show InChI InChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8+/t15?,17-,18+,19-,20+,21+/m0/s1
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1n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL




J Med Chem 60: 913-927 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00871
More data for this
Ligand-Target Pair
Prostanoid IP receptor


(Homo sapiens (Human))
BDBM50235385
PNG
(APD-811 | RALINEPAG | Ralinepag)
Show SMILES OC(=O)COC[C@H]1CC[C@H](COC(=O)N(c2ccccc2)c2ccc(Cl)cc2)CC1 |r,wU:6.5,wD:9.9,(-11.29,-9.03,;-9.96,-9.8,;-9.96,-11.34,;-8.62,-9.03,;-7.29,-9.8,;-5.96,-9.03,;-4.62,-9.8,;-3.29,-9.03,;-1.96,-9.8,;-1.96,-11.34,;-.62,-12.11,;.71,-11.34,;2.04,-12.11,;2.04,-13.65,;3.38,-11.34,;3.38,-9.8,;2.04,-9.03,;2.04,-7.49,;3.38,-6.72,;4.71,-7.49,;4.71,-9.03,;4.71,-12.11,;6.05,-11.34,;7.38,-12.11,;7.38,-13.65,;8.71,-14.42,;6.05,-14.42,;4.71,-13.65,;-3.29,-12.11,;-4.62,-11.34,)|
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3n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL




J Med Chem 60: 913-927 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00871
More data for this
Ligand-Target Pair
Prostanoid IP receptor


(Homo sapiens (Human))
BDBM23954
PNG
(5-[(2E,3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S)-3-hydro...)
Show SMILES [H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O
Show InChI InChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8+/t15?,17-,18+,19-,20+,21+/m0/s1
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3.20n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL




J Med Chem 60: 913-927 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00871
More data for this
Ligand-Target Pair
Prostanoid IP receptor


(Homo sapiens (Human))
BDBM50235370
PNG
(CHEMBL3933704)
Show SMILES OC(=O)COC[C@H]1CC[C@H](COC(=O)N(c2ccccc2)c2cccc(F)c2)CC1 |r,wU:6.5,wD:9.9,(14.03,-33.02,;15.36,-32.25,;15.36,-30.71,;16.69,-33.02,;16.69,-34.56,;18.03,-35.33,;19.36,-34.56,;19.36,-33.02,;20.7,-32.25,;22.03,-33.02,;23.36,-32.25,;24.7,-33.02,;26.03,-32.25,;26.03,-30.71,;27.36,-33.02,;27.36,-34.56,;28.7,-35.33,;28.7,-36.87,;27.36,-37.64,;26.03,-36.87,;26.03,-35.33,;28.7,-32.25,;30.03,-33.02,;31.37,-32.25,;31.37,-30.71,;30.03,-29.94,;30.03,-28.4,;28.7,-30.71,;22.03,-34.56,;20.7,-35.33,)|
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7n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL




J Med Chem 60: 913-927 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00871
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM23515
PNG
(CHEMBL573 | Niacin | Nicotinic Acid | [5, 6-3H]-ni...)
Show SMILES OC(=O)c1cccnc1
Show InChI InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
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50n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]nicotinic acid from human GPR109a receptor expressed in CHO cells


J Med Chem 51: 5101-8 (2008)


Article DOI: 10.1021/jm800258p
BindingDB Entry DOI: 10.7270/Q2CF9PWV
More data for this
Ligand-Target Pair
PTGIR


(RAT)
BDBM50235370
PNG
(CHEMBL3933704)
Show SMILES OC(=O)COC[C@H]1CC[C@H](COC(=O)N(c2ccccc2)c2cccc(F)c2)CC1 |r,wU:6.5,wD:9.9,(14.03,-33.02,;15.36,-32.25,;15.36,-30.71,;16.69,-33.02,;16.69,-34.56,;18.03,-35.33,;19.36,-34.56,;19.36,-33.02,;20.7,-32.25,;22.03,-33.02,;23.36,-32.25,;24.7,-33.02,;26.03,-32.25,;26.03,-30.71,;27.36,-33.02,;27.36,-34.56,;28.7,-35.33,;28.7,-36.87,;27.36,-37.64,;26.03,-36.87,;26.03,-35.33,;28.7,-32.25,;30.03,-33.02,;31.37,-32.25,;31.37,-30.71,;30.03,-29.94,;30.03,-28.4,;28.7,-30.71,;22.03,-34.56,;20.7,-35.33,)|
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51n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL




J Med Chem 60: 913-927 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00871
More data for this
Ligand-Target Pair
PTGIR


(RAT)
BDBM50235385
PNG
(APD-811 | RALINEPAG | Ralinepag)
Show SMILES OC(=O)COC[C@H]1CC[C@H](COC(=O)N(c2ccccc2)c2ccc(Cl)cc2)CC1 |r,wU:6.5,wD:9.9,(-11.29,-9.03,;-9.96,-9.8,;-9.96,-11.34,;-8.62,-9.03,;-7.29,-9.8,;-5.96,-9.03,;-4.62,-9.8,;-3.29,-9.03,;-1.96,-9.8,;-1.96,-11.34,;-.62,-12.11,;.71,-11.34,;2.04,-12.11,;2.04,-13.65,;3.38,-11.34,;3.38,-9.8,;2.04,-9.03,;2.04,-7.49,;3.38,-6.72,;4.71,-7.49,;4.71,-9.03,;4.71,-12.11,;6.05,-11.34,;7.38,-12.11,;7.38,-13.65,;8.71,-14.42,;6.05,-14.42,;4.71,-13.65,;-3.29,-12.11,;-4.62,-11.34,)|
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76n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL




J Med Chem 60: 913-927 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00871
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50343442
PNG
(CHEMBL1775179 | isopropyl 4-(1-(2-fluoro-4-(methyl...)
Show SMILES CC(C)OC(=O)N1CCC(CC1)Oc1ncnc2n(ncc12)-c1ccc(cc1F)S(C)(=O)=O
Show InChI InChI=1S/C21H24FN5O5S/c1-13(2)31-21(28)26-8-6-14(7-9-26)32-20-16-11-25-27(19(16)23-12-24-20)18-5-4-15(10-17(18)22)33(3,29)30/h4-5,10-14H,6-9H2,1-3H3
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100n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 21: 3134-41 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.007
BindingDB Entry DOI: 10.7270/Q24T6JQF
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor


(Homo sapiens (Human))
BDBM50235385
PNG
(APD-811 | RALINEPAG | Ralinepag)
Show SMILES OC(=O)COC[C@H]1CC[C@H](COC(=O)N(c2ccccc2)c2ccc(Cl)cc2)CC1 |r,wU:6.5,wD:9.9,(-11.29,-9.03,;-9.96,-9.8,;-9.96,-11.34,;-8.62,-9.03,;-7.29,-9.8,;-5.96,-9.03,;-4.62,-9.8,;-3.29,-9.03,;-1.96,-9.8,;-1.96,-11.34,;-.62,-12.11,;.71,-11.34,;2.04,-12.11,;2.04,-13.65,;3.38,-11.34,;3.38,-9.8,;2.04,-9.03,;2.04,-7.49,;3.38,-6.72,;4.71,-7.49,;4.71,-9.03,;4.71,-12.11,;6.05,-11.34,;7.38,-12.11,;7.38,-13.65,;8.71,-14.42,;6.05,-14.42,;4.71,-13.65,;-3.29,-12.11,;-4.62,-11.34,)|
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143n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to 5-hydroxytryptamine 3 receptor in rat entorhinal cortex using [3H]-BRL 43694 as radioligand


J Med Chem 60: 913-927 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00871
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor


(Homo sapiens (Human))
BDBM50235370
PNG
(CHEMBL3933704)
Show SMILES OC(=O)COC[C@H]1CC[C@H](COC(=O)N(c2ccccc2)c2cccc(F)c2)CC1 |r,wU:6.5,wD:9.9,(14.03,-33.02,;15.36,-32.25,;15.36,-30.71,;16.69,-33.02,;16.69,-34.56,;18.03,-35.33,;19.36,-34.56,;19.36,-33.02,;20.7,-32.25,;22.03,-33.02,;23.36,-32.25,;24.7,-33.02,;26.03,-32.25,;26.03,-30.71,;27.36,-33.02,;27.36,-34.56,;28.7,-35.33,;28.7,-36.87,;27.36,-37.64,;26.03,-36.87,;26.03,-35.33,;28.7,-32.25,;30.03,-33.02,;31.37,-32.25,;31.37,-30.71,;30.03,-29.94,;30.03,-28.4,;28.7,-30.71,;22.03,-34.56,;20.7,-35.33,)|
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210n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to 5-hydroxytryptamine 3 receptor in rat entorhinal cortex using [3H]-BRL 43694 as radioligand


J Med Chem 60: 913-927 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00871
More data for this
Ligand-Target Pair
Prostanoid IP receptor


(Homo sapiens (Human))
BDBM50235380
PNG
(CHEMBL3917503)
Show SMILES OS(=O)(=O)CCNC(=O)COC[C@H]1CC[C@H](COC(=O)N(c2ccccc2)c2ccc(Cl)cc2)CC1 |r,wU:15.15,wD:12.11,(32.65,-26.35,;31.1,-26.35,;29.77,-25.58,;31.1,-24.81,;30.34,-27.69,;31.11,-29.02,;30.34,-30.36,;28.8,-30.36,;28.03,-29.02,;28.03,-31.69,;28.8,-33.02,;28.03,-34.36,;26.49,-34.36,;25.72,-33.02,;24.18,-33.02,;23.41,-34.36,;21.87,-34.36,;21.1,-35.69,;19.56,-35.69,;18.79,-34.36,;18.79,-37.02,;19.56,-38.36,;18.79,-39.69,;19.56,-41.02,;21.1,-41.02,;21.87,-39.69,;21.1,-38.36,;17.25,-37.02,;16.48,-35.69,;14.94,-35.69,;14.17,-37.02,;12.63,-37.02,;14.94,-38.36,;16.48,-38.36,;24.18,-35.69,;25.72,-35.69,)|
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400n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL




J Med Chem 60: 913-927 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00871
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50273099
PNG
(3-(1H-tetrazol-5-yl)-1,4,5,6-tetrahydrocyclopenta[...)
Show SMILES C1Cc2[nH]nc(c2C1)-c1nnn[nH]1
Show InChI InChI=1S/C7H8N6/c1-2-4-5(3-1)8-9-6(4)7-10-12-13-11-7/h1-3H2,(H,8,9)(H,10,11,12,13)
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505n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]nicotinic acid from human GPR109a receptor expressed in CHO cells


J Med Chem 51: 5101-8 (2008)


Article DOI: 10.1021/jm800258p
BindingDB Entry DOI: 10.7270/Q2CF9PWV
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor


(Homo sapiens (Human))
BDBM50235370
PNG
(CHEMBL3933704)
Show SMILES OC(=O)COC[C@H]1CC[C@H](COC(=O)N(c2ccccc2)c2cccc(F)c2)CC1 |r,wU:6.5,wD:9.9,(14.03,-33.02,;15.36,-32.25,;15.36,-30.71,;16.69,-33.02,;16.69,-34.56,;18.03,-35.33,;19.36,-34.56,;19.36,-33.02,;20.7,-32.25,;22.03,-33.02,;23.36,-32.25,;24.7,-33.02,;26.03,-32.25,;26.03,-30.71,;27.36,-33.02,;27.36,-34.56,;28.7,-35.33,;28.7,-36.87,;27.36,-37.64,;26.03,-36.87,;26.03,-35.33,;28.7,-32.25,;30.03,-33.02,;31.37,-32.25,;31.37,-30.71,;30.03,-29.94,;30.03,-28.4,;28.7,-30.71,;22.03,-34.56,;20.7,-35.33,)|
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570n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL




J Med Chem 60: 913-927 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00871
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor


(Homo sapiens (Human))
BDBM50235385
PNG
(APD-811 | RALINEPAG | Ralinepag)
Show SMILES OC(=O)COC[C@H]1CC[C@H](COC(=O)N(c2ccccc2)c2ccc(Cl)cc2)CC1 |r,wU:6.5,wD:9.9,(-11.29,-9.03,;-9.96,-9.8,;-9.96,-11.34,;-8.62,-9.03,;-7.29,-9.8,;-5.96,-9.03,;-4.62,-9.8,;-3.29,-9.03,;-1.96,-9.8,;-1.96,-11.34,;-.62,-12.11,;.71,-11.34,;2.04,-12.11,;2.04,-13.65,;3.38,-11.34,;3.38,-9.8,;2.04,-9.03,;2.04,-7.49,;3.38,-6.72,;4.71,-7.49,;4.71,-9.03,;4.71,-12.11,;6.05,-11.34,;7.38,-12.11,;7.38,-13.65,;8.71,-14.42,;6.05,-14.42,;4.71,-13.65,;-3.29,-12.11,;-4.62,-11.34,)|
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610n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to 5-hydroxytryptamine 3 receptor in rat entorhinal cortex using [3H]-BRL 43694 as radioligand


J Med Chem 60: 913-927 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00871
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor


(Homo sapiens (Human))
BDBM50235385
PNG
(APD-811 | RALINEPAG | Ralinepag)
Show SMILES OC(=O)COC[C@H]1CC[C@H](COC(=O)N(c2ccccc2)c2ccc(Cl)cc2)CC1 |r,wU:6.5,wD:9.9,(-11.29,-9.03,;-9.96,-9.8,;-9.96,-11.34,;-8.62,-9.03,;-7.29,-9.8,;-5.96,-9.03,;-4.62,-9.8,;-3.29,-9.03,;-1.96,-9.8,;-1.96,-11.34,;-.62,-12.11,;.71,-11.34,;2.04,-12.11,;2.04,-13.65,;3.38,-11.34,;3.38,-9.8,;2.04,-9.03,;2.04,-7.49,;3.38,-6.72,;4.71,-7.49,;4.71,-9.03,;4.71,-12.11,;6.05,-11.34,;7.38,-12.11,;7.38,-13.65,;8.71,-14.42,;6.05,-14.42,;4.71,-13.65,;-3.29,-12.11,;-4.62,-11.34,)|
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678n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to 5-hydroxytryptamine 3 receptor in rat entorhinal cortex using [3H]-BRL 43694 as radioligand


J Med Chem 60: 913-927 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00871
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor


(Homo sapiens (Human))
BDBM50235370
PNG
(CHEMBL3933704)
Show SMILES OC(=O)COC[C@H]1CC[C@H](COC(=O)N(c2ccccc2)c2cccc(F)c2)CC1 |r,wU:6.5,wD:9.9,(14.03,-33.02,;15.36,-32.25,;15.36,-30.71,;16.69,-33.02,;16.69,-34.56,;18.03,-35.33,;19.36,-34.56,;19.36,-33.02,;20.7,-32.25,;22.03,-33.02,;23.36,-32.25,;24.7,-33.02,;26.03,-32.25,;26.03,-30.71,;27.36,-33.02,;27.36,-34.56,;28.7,-35.33,;28.7,-36.87,;27.36,-37.64,;26.03,-36.87,;26.03,-35.33,;28.7,-32.25,;30.03,-33.02,;31.37,-32.25,;31.37,-30.71,;30.03,-29.94,;30.03,-28.4,;28.7,-30.71,;22.03,-34.56,;20.7,-35.33,)|
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1.20E+3n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to 5-hydroxytryptamine 3 receptor in rat entorhinal cortex using [3H]-BRL 43694 as radioligand


J Med Chem 60: 913-927 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00871
More data for this
Ligand-Target Pair
Prostanoid DP receptor


(Homo sapiens (Human))
BDBM50235370
PNG
(CHEMBL3933704)
Show SMILES OC(=O)COC[C@H]1CC[C@H](COC(=O)N(c2ccccc2)c2cccc(F)c2)CC1 |r,wU:6.5,wD:9.9,(14.03,-33.02,;15.36,-32.25,;15.36,-30.71,;16.69,-33.02,;16.69,-34.56,;18.03,-35.33,;19.36,-34.56,;19.36,-33.02,;20.7,-32.25,;22.03,-33.02,;23.36,-32.25,;24.7,-33.02,;26.03,-32.25,;26.03,-30.71,;27.36,-33.02,;27.36,-34.56,;28.7,-35.33,;28.7,-36.87,;27.36,-37.64,;26.03,-36.87,;26.03,-35.33,;28.7,-32.25,;30.03,-33.02,;31.37,-32.25,;31.37,-30.71,;30.03,-29.94,;30.03,-28.4,;28.7,-30.71,;22.03,-34.56,;20.7,-35.33,)|
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1.85E+3n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL




J Med Chem 60: 913-927 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00871
More data for this
Ligand-Target Pair
Prostanoid DP receptor


(Homo sapiens (Human))
BDBM50235385
PNG
(APD-811 | RALINEPAG | Ralinepag)
Show SMILES OC(=O)COC[C@H]1CC[C@H](COC(=O)N(c2ccccc2)c2ccc(Cl)cc2)CC1 |r,wU:6.5,wD:9.9,(-11.29,-9.03,;-9.96,-9.8,;-9.96,-11.34,;-8.62,-9.03,;-7.29,-9.8,;-5.96,-9.03,;-4.62,-9.8,;-3.29,-9.03,;-1.96,-9.8,;-1.96,-11.34,;-.62,-12.11,;.71,-11.34,;2.04,-12.11,;2.04,-13.65,;3.38,-11.34,;3.38,-9.8,;2.04,-9.03,;2.04,-7.49,;3.38,-6.72,;4.71,-7.49,;4.71,-9.03,;4.71,-12.11,;6.05,-11.34,;7.38,-12.11,;7.38,-13.65,;8.71,-14.42,;6.05,-14.42,;4.71,-13.65,;-3.29,-12.11,;-4.62,-11.34,)|
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2.60E+3n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL




J Med Chem 60: 913-927 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00871
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor


(Homo sapiens (Human))
BDBM23954
PNG
(5-[(2E,3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S)-3-hydro...)
Show SMILES [H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O
Show InChI InChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8+/t15?,17-,18+,19-,20+,21+/m0/s1
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3.70E+3n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to 5-hydroxytryptamine 3 receptor in rat entorhinal cortex using [3H]-BRL 43694 as radioligand


J Med Chem 60: 913-927 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00871
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor


(Homo sapiens (Human))
BDBM50235385
PNG
(APD-811 | RALINEPAG | Ralinepag)
Show SMILES OC(=O)COC[C@H]1CC[C@H](COC(=O)N(c2ccccc2)c2ccc(Cl)cc2)CC1 |r,wU:6.5,wD:9.9,(-11.29,-9.03,;-9.96,-9.8,;-9.96,-11.34,;-8.62,-9.03,;-7.29,-9.8,;-5.96,-9.03,;-4.62,-9.8,;-3.29,-9.03,;-1.96,-9.8,;-1.96,-11.34,;-.62,-12.11,;.71,-11.34,;2.04,-12.11,;2.04,-13.65,;3.38,-11.34,;3.38,-9.8,;2.04,-9.03,;2.04,-7.49,;3.38,-6.72,;4.71,-7.49,;4.71,-9.03,;4.71,-12.11,;6.05,-11.34,;7.38,-12.11,;7.38,-13.65,;8.71,-14.42,;6.05,-14.42,;4.71,-13.65,;-3.29,-12.11,;-4.62,-11.34,)|
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9.60E+3n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to 5-hydroxytryptamine 3 receptor in rat entorhinal cortex using [3H]-BRL 43694 as radioligand


J Med Chem 60: 913-927 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00871
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B


(Homo sapiens (Human))
BDBM50150119
PNG
(CHEMBL3769414)
Show SMILES [H][C@@]12CCC[C@]1([H])N1C(=N2)N(C)C(=O)c2c(Nc3ccccc3)n(Cc3ccc(cc3)-c3cccc(F)n3)nc12 |r,c:9|
Show InChI InChI=1/C29H26FN7O/c1-35-28(38)25-26(31-20-7-3-2-4-8-20)36(34-27(25)37-23-11-5-10-22(23)33-29(35)37)17-18-13-15-19(16-14-18)21-9-6-12-24(30)32-21/h2-4,6-9,12-16,22-23,31H,5,10-11,17H2,1H3/t22-,23+/s2
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n/an/a 0.0580n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL




J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50041691
PNG
(CHEMBL3358920)
Show SMILES OC(=O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(c3)C(F)(F)F)cc21 |r|
Show InChI InChI=1/C26H26F3NO3/c27-26(28,29)22-11-15(5-8-19(22)16-3-1-2-4-16)14-33-18-7-10-23-21(13-18)20-9-6-17(12-24(31)32)25(20)30-23/h5,7-8,10-11,13,16-17,30H,1-4,6,9,12,14H2,(H,31,32)/t17-/s2
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n/an/a 1.90n/an/an/an/an/an/a



Arena Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Induction of internalization of HA-tagged human S1P1 receptor expressed in CHO cells


ACS Med Chem Lett 5: 1313-7 (2014)


Article DOI: 10.1021/ml500389m
BindingDB Entry DOI: 10.7270/Q29W0H4C
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B


(Homo sapiens (Human))
BDBM289647
PNG
(11,11-Difluoro-6-(4-methoxybenzyl)-9-((tetrahydro-...)
Show SMILES COc1ccc(Cn2c3sc4CN(CC5CCOCC5)CC(F)(F)c4c3c3ncnn3c2=O)cc1
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n/an/a 3n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibitory activity against chymotrypsinogen; Range 1-10 uM


J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
Prostanoid IP receptor


(Homo sapiens (Human))
BDBM23954
PNG
(5-[(2E,3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S)-3-hydro...)
Show SMILES [H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O
Show InChI InChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8+/t15?,17-,18+,19-,20+,21+/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL




J Med Chem 60: 913-927 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00871
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B


(Homo sapiens (Human))
BDBM289671
PNG
(9-(2,2-Difluorocyclopropanecarbonyl)-6-(4-methoxyb...)
Show SMILES COc1ccc(Cn2c3sc4CN(CCc4c3c3ncnn3c2=O)C(=O)C2CC2(F)F)cc1
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n/an/a 11n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL




J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
Prostanoid IP receptor


(Homo sapiens (Human))
BDBM50235375
PNG
(CHEMBL3975122)
Show SMILES OC(=O)COC[C@H]1CC[C@H](COC(=O)N(c2ccccc2)c2ccc(F)cc2)CC1 |r,wU:6.5,wD:9.9,(31.35,-33.64,;30.02,-34.41,;30.02,-35.95,;28.69,-33.64,;28.69,-32.1,;27.35,-31.33,;26.02,-32.1,;26.02,-33.64,;24.69,-34.41,;23.35,-33.64,;22.02,-34.41,;20.68,-33.64,;19.35,-34.41,;19.35,-35.95,;18.02,-33.64,;18.02,-32.1,;16.68,-31.33,;16.68,-29.79,;18.02,-29.02,;19.35,-29.79,;19.35,-31.33,;16.68,-34.41,;16.68,-35.95,;15.35,-36.72,;14.02,-35.95,;12.68,-36.72,;14.02,-34.41,;15.35,-33.64,;23.35,-32.1,;24.69,-31.33,)|
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n/an/a 12n/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL




J Med Chem 60: 913-927 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00871
More data for this
Ligand-Target Pair
Prostanoid IP receptor


(Homo sapiens (Human))
BDBM50235370
PNG
(CHEMBL3933704)
Show SMILES OC(=O)COC[C@H]1CC[C@H](COC(=O)N(c2ccccc2)c2cccc(F)c2)CC1 |r,wU:6.5,wD:9.9,(14.03,-33.02,;15.36,-32.25,;15.36,-30.71,;16.69,-33.02,;16.69,-34.56,;18.03,-35.33,;19.36,-34.56,;19.36,-33.02,;20.7,-32.25,;22.03,-33.02,;23.36,-32.25,;24.7,-33.02,;26.03,-32.25,;26.03,-30.71,;27.36,-33.02,;27.36,-34.56,;28.7,-35.33,;28.7,-36.87,;27.36,-37.64,;26.03,-36.87,;26.03,-35.33,;28.7,-32.25,;30.03,-33.02,;31.37,-32.25,;31.37,-30.71,;30.03,-29.94,;30.03,-28.4,;28.7,-30.71,;22.03,-34.56,;20.7,-35.33,)|
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n/an/a 18n/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL




J Med Chem 60: 913-927 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00871
More data for this
Ligand-Target Pair
Prostanoid IP receptor


(Homo sapiens (Human))
BDBM50235378
PNG
(CHEMBL3981509)
Show SMILES OC(=O)COC[C@H]1CC[C@H](COC(=O)N(c2ccccc2)c2ccc(F)c(F)c2)CC1 |r,wU:6.5,wD:9.9,(31.35,-32.87,;30.02,-33.64,;30.02,-35.18,;28.69,-32.87,;28.69,-31.33,;27.35,-30.56,;26.02,-31.33,;26.02,-32.87,;24.69,-33.64,;23.35,-32.87,;22.02,-33.64,;20.68,-32.87,;19.35,-33.64,;19.35,-35.18,;18.02,-32.87,;18.02,-31.33,;16.68,-30.56,;16.68,-29.02,;18.02,-28.25,;19.35,-29.02,;19.35,-30.56,;16.68,-33.64,;15.35,-32.87,;14.02,-33.64,;14.02,-35.18,;12.68,-35.95,;15.35,-35.95,;15.35,-37.49,;16.68,-35.18,;23.35,-31.33,;24.69,-30.56,)|
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n/an/a 19n/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL




J Med Chem 60: 913-927 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00871
More data for this
Ligand-Target Pair
Prostanoid IP receptor


(Homo sapiens (Human))
BDBM50235368
PNG
(CHEMBL3893346)
Show SMILES COc1ccc(cc1)N(C(=O)OC[C@H]1CC[C@H](COCC(O)=O)CC1)c1ccccc1 |r,wU:16.17,wD:13.13,(12.53,-35.95,;13.86,-36.72,;15.19,-35.95,;16.53,-36.72,;17.86,-35.95,;17.86,-34.41,;16.53,-33.64,;15.19,-34.41,;19.19,-33.64,;20.53,-34.41,;20.53,-35.95,;21.86,-33.64,;23.2,-34.41,;24.53,-33.64,;25.86,-34.41,;27.2,-33.64,;27.2,-32.1,;28.53,-31.33,;29.86,-32.1,;29.86,-33.64,;31.2,-34.41,;32.53,-33.64,;31.2,-35.95,;25.86,-31.33,;24.53,-32.1,;19.19,-32.1,;17.86,-31.33,;17.86,-29.79,;19.19,-29.02,;20.53,-29.79,;20.53,-31.33,)|
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n/an/a 22n/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL




J Med Chem 60: 913-927 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00871
More data for this
Ligand-Target Pair
Prostanoid IP receptor


(Homo sapiens (Human))
BDBM50235373
PNG
(CHEMBL3928729)
Show SMILES COc1cccc(c1)N(C(=O)OC[C@H]1CC[C@H](COCC(O)=O)CC1)c1ccccc1 |r,wU:16.17,wD:13.13,(30.85,-28.01,;29.51,-28.78,;29.51,-30.32,;30.85,-31.09,;30.85,-32.63,;29.51,-33.4,;28.18,-32.63,;28.18,-31.09,;26.85,-33.4,;25.51,-32.63,;25.51,-31.09,;24.18,-33.4,;22.85,-32.63,;21.51,-33.4,;20.18,-32.63,;18.84,-33.4,;18.84,-34.94,;17.51,-35.71,;16.18,-34.94,;16.18,-33.4,;14.84,-32.63,;13.51,-33.4,;14.84,-31.09,;20.18,-35.71,;21.51,-34.94,;26.85,-34.94,;28.18,-35.71,;28.18,-37.25,;26.85,-38.02,;25.51,-37.25,;25.51,-35.71,)|
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n/an/a 23n/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against cathepsin B


J Med Chem 60: 913-927 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00871
More data for this
Ligand-Target Pair
Prostanoid IP receptor


(Homo sapiens (Human))
BDBM50235376
PNG
(CHEMBL3926078)
Show SMILES OC(=O)COC[C@H]1CC[C@H](COC(=O)N(c2ccccc2)c2ccc(Cl)c(F)c2)CC1 |r,wU:6.5,wD:9.9,(31.59,-32.87,;30.26,-33.64,;30.26,-35.18,;28.93,-32.87,;28.93,-31.33,;27.59,-30.56,;26.26,-31.33,;26.26,-32.87,;24.92,-33.64,;23.59,-32.87,;22.26,-33.64,;20.92,-32.87,;19.59,-33.64,;19.59,-35.18,;18.26,-32.87,;18.26,-31.33,;16.92,-30.56,;16.92,-29.02,;18.26,-28.25,;19.59,-29.02,;19.59,-30.56,;16.92,-33.64,;15.59,-32.87,;14.26,-33.64,;14.26,-35.18,;12.92,-35.95,;15.59,-35.95,;15.59,-37.49,;16.92,-35.18,;23.59,-31.33,;24.92,-30.56,)|
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n/an/a 23n/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL




J Med Chem 60: 913-927 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00871
More data for this
Ligand-Target Pair
Prostanoid IP receptor


(Homo sapiens (Human))
BDBM50235367
PNG
(CHEMBL3952237)
Show SMILES OC(=O)COC[C@H]1CC[C@H](COC(=O)N(c2ccccc2)c2ccccc2)CC1 |r,wU:6.5,wD:9.9,(30.68,-33.76,;29.35,-34.53,;29.35,-36.07,;28.02,-33.76,;28.02,-32.22,;26.68,-31.45,;25.35,-32.22,;25.35,-33.76,;24.02,-34.53,;22.68,-33.76,;21.35,-34.53,;20.01,-33.76,;18.68,-34.53,;18.68,-36.07,;17.35,-33.76,;16.01,-34.53,;16.01,-36.07,;14.68,-36.84,;13.35,-36.07,;13.35,-34.53,;14.68,-33.76,;17.35,-32.22,;16.01,-31.45,;16.01,-29.91,;17.35,-29.14,;18.68,-29.91,;18.68,-31.45,;22.68,-32.22,;24.02,-31.45,)|
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n/an/a 25n/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL




J Med Chem 60: 913-927 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00871
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B


(Homo sapiens (Human))
BDBM289653
PNG
(6-(2-Fluoro-4-methoxybenzyl)-9-((tetrahydro-2H-pyr...)
Show SMILES COc1ccc(Cn2c3sc4CN(CC5CCOCC5)CCc4c3c3ncnn3c2=O)c(F)c1
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n/an/a 26n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL




J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B


(Homo sapiens (Human))
BDBM289621
PNG
(6-(4-Methoxybenzyl)-9-((tetrahydro-2H-pyran-4-yl)m...)
Show SMILES COc1ccc(Cn2c3sc4CN(CC5CCOCC5)CCc4c3c3ncnn3c2=O)cc1
PDB
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n/an/a 27n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL




J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostanoid IP receptor


(Homo sapiens (Human))
BDBM50235389
PNG
(CHEMBL3983767)
Show SMILES OC(=O)COC[C@H]1CC[C@H](COC(=O)N(c2ccc(F)cc2)c2cccc(F)c2)CC1 |r,wU:6.5,wD:9.9,(30.69,-33.67,;29.35,-34.44,;29.35,-35.98,;28.02,-33.67,;28.02,-32.13,;26.69,-31.36,;25.35,-32.13,;25.35,-33.67,;24.02,-34.44,;22.69,-33.67,;21.35,-34.44,;20.02,-33.67,;18.68,-34.44,;18.68,-35.98,;17.35,-33.67,;17.35,-32.13,;16.02,-31.36,;16.02,-29.82,;17.35,-29.05,;17.35,-27.51,;18.68,-29.82,;18.68,-31.36,;16.02,-34.44,;14.68,-33.67,;13.35,-34.44,;13.35,-35.98,;14.68,-36.75,;14.68,-38.29,;16.02,-35.98,;22.69,-32.13,;24.02,-31.36,)|
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n/an/a 30n/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL




J Med Chem 60: 913-927 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00871
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B


(Homo sapiens (Human))
BDBM289641
PNG
(6-(4-Chloro-2-fluorobenzyl)-9-((tetrahydro-2H-pyra...)
Show SMILES Fc1cc(Cl)ccc1Cn1c2sc3CN(CC4CCOCC4)CCc3c2c2ncnn2c1=O
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n/an/a 31n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL




J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
Prostanoid IP receptor


(Homo sapiens (Human))
BDBM50235385
PNG
(APD-811 | RALINEPAG | Ralinepag)
Show SMILES OC(=O)COC[C@H]1CC[C@H](COC(=O)N(c2ccccc2)c2ccc(Cl)cc2)CC1 |r,wU:6.5,wD:9.9,(-11.29,-9.03,;-9.96,-9.8,;-9.96,-11.34,;-8.62,-9.03,;-7.29,-9.8,;-5.96,-9.03,;-4.62,-9.8,;-3.29,-9.03,;-1.96,-9.8,;-1.96,-11.34,;-.62,-12.11,;.71,-11.34,;2.04,-12.11,;2.04,-13.65,;3.38,-11.34,;3.38,-9.8,;2.04,-9.03,;2.04,-7.49,;3.38,-6.72,;4.71,-7.49,;4.71,-9.03,;4.71,-12.11,;6.05,-11.34,;7.38,-12.11,;7.38,-13.65,;8.71,-14.42,;6.05,-14.42,;4.71,-13.65,;-3.29,-12.11,;-4.62,-11.34,)|
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n/an/a 38n/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL




J Med Chem 60: 913-927 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00871
More data for this
Ligand-Target Pair
Prostanoid IP receptor


(Homo sapiens (Human))
BDBM50235374
PNG
(CHEMBL3935924)
Show SMILES Cc1ccc(cc1)N(C(=O)OC[C@H]1CC[C@H](COCC(O)=O)CC1)c1ccccc1 |r,wU:15.16,wD:12.12,(13.2,-36.56,;14.53,-35.79,;15.86,-36.56,;17.2,-35.79,;17.2,-34.25,;15.86,-33.48,;14.53,-34.25,;18.53,-33.48,;19.87,-34.25,;19.87,-35.79,;21.2,-33.48,;22.53,-34.25,;23.87,-33.48,;25.2,-34.25,;26.53,-33.48,;26.53,-31.94,;27.87,-31.17,;29.2,-31.94,;29.2,-33.48,;30.53,-34.25,;31.87,-33.48,;30.53,-35.79,;25.2,-31.17,;23.87,-31.94,;18.53,-31.94,;17.2,-31.17,;17.2,-29.63,;18.53,-28.86,;19.87,-29.63,;19.87,-31.17,)|
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n/an/a 39n/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL




J Med Chem 60: 913-927 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00871
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50059033
PNG
((11aS,11bS)-11a-Ethyl-2,3,4,5,11a,11b-hexahydro-1H...)
Show SMILES CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c([C@H]23)n1c1ccccc41 |t:5|
Show InChI InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3/t20-,22+/m1/s1
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n/an/a 39n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL




J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B


(Homo sapiens (Human))
BDBM289617
PNG
(6-(4-Chlorobenzyl)-9-((tetrahydro-2H-pyran-4-yl)me...)
Show SMILES Clc1ccc(Cn2c3sc4CN(CC5CCOCC5)CCc4c3c3ncnn3c2=O)cc1
PDB
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n/an/a 41n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibitory activity against chymotrypsinogen; Range 1-10 uM


J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
Prostanoid IP receptor


(Homo sapiens (Human))
BDBM50235379
PNG
(CHEMBL3932106)
Show SMILES COc1ccc(cc1)N(C(=O)OC[C@H]1CC[C@H](COCC(O)=O)CC1)c1cccc(F)c1 |r,wU:16.17,wD:13.13,(31.51,-37.36,;31.51,-35.82,;30.18,-35.05,;30.18,-33.51,;28.85,-32.74,;27.51,-33.51,;27.51,-35.05,;28.85,-35.82,;26.18,-32.74,;24.85,-33.51,;23.51,-32.74,;24.85,-35.05,;23.51,-35.82,;22.18,-35.05,;22.18,-33.51,;20.84,-32.74,;19.51,-33.51,;18.18,-32.74,;16.84,-33.51,;15.51,-32.74,;14.18,-33.51,;12.84,-32.74,;14.18,-35.05,;19.51,-35.05,;20.84,-35.82,;26.18,-31.2,;27.51,-30.43,;27.51,-28.89,;26.18,-28.12,;24.85,-28.89,;23.51,-28.12,;24.85,-30.43,)|
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n/an/a 43n/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL




J Med Chem 60: 913-927 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00871
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B


(Homo sapiens (Human))
BDBM50059026
PNG
(5'-Methyl-2'-(biphenylmethyl)-3'-(phenylmethyl)spi...)
Show SMILES CN1C2=NC3(CCCC3)CN2c2nc(Cc3ccc(cc3)-c3ccccc3)n(Cc3ccccc3)c2C1=O |t:2|
Show InChI InChI=1S/C32H31N5O/c1-35-30(38)28-29(37-22-32(34-31(35)37)18-8-9-19-32)33-27(36(28)21-24-10-4-2-5-11-24)20-23-14-16-26(17-15-23)25-12-6-3-7-13-25/h2-7,10-17H,8-9,18-22H2,1H3
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n/an/a 48n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL




J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B


(Homo sapiens (Human))
BDBM289669
PNG
(6-(4-Chlorobenzyl)-9-(cyclopropanecarbonyl)-8,9,10...)
Show SMILES Clc1ccc(Cn2c3sc4CN(CCc4c3c3ncnn3c2=O)C(=O)C2CC2)cc1
PDB
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n/an/a 53n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL




J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
Prostanoid IP receptor


(Homo sapiens (Human))
BDBM50235384
PNG
(CHEMBL3900038)
Show SMILES OC(=O)COC[C@H]1CC[C@@H](COC(=O)N(c2ccccc2)c2ccccc2)CC1 |r,wU:9.9,6.5,(30.68,-33.76,;29.35,-34.53,;29.35,-36.07,;28.02,-33.76,;28.02,-32.22,;26.68,-31.45,;25.35,-32.22,;25.35,-33.76,;24.02,-34.53,;22.68,-33.76,;21.35,-34.53,;20.01,-33.76,;18.68,-34.53,;18.68,-36.07,;17.35,-33.76,;16.01,-34.53,;16.01,-36.07,;14.68,-36.84,;13.35,-36.07,;13.35,-34.53,;14.68,-33.76,;17.35,-32.22,;16.01,-31.45,;16.01,-29.91,;17.35,-29.14,;18.68,-29.91,;18.68,-31.45,;22.68,-32.22,;24.02,-31.45,)|
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n/an/a 54n/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL




J Med Chem 60: 913-927 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00871
More data for this
Ligand-Target Pair
Prostanoid IP receptor


(Homo sapiens (Human))
BDBM50235372
PNG
(CHEMBL3966307)
Show SMILES OC(=O)COC[C@H]1CC[C@@H](COC(=O)N(c2ccccc2)c2cccc(Cl)c2)CC1 |r,wU:9.9,6.5,(14.02,-33.02,;15.36,-32.25,;15.36,-30.71,;16.69,-33.02,;16.69,-34.56,;18.02,-35.33,;19.36,-34.56,;19.36,-33.02,;20.69,-32.25,;22.03,-33.02,;23.36,-32.25,;24.69,-33.02,;26.03,-32.25,;26.03,-30.71,;27.36,-33.02,;27.36,-34.56,;28.69,-35.33,;28.69,-36.87,;27.36,-37.64,;26.03,-36.87,;26.03,-35.33,;28.69,-32.25,;30.03,-33.02,;31.36,-32.25,;31.36,-30.71,;30.03,-29.94,;30.03,-28.4,;28.69,-30.71,;22.03,-34.56,;20.69,-35.33,)|
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n/an/a 54n/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL




J Med Chem 60: 913-927 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00871
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM289671
PNG
(9-(2,2-Difluorocyclopropanecarbonyl)-6-(4-methoxyb...)
Show SMILES COc1ccc(Cn2c3sc4CN(CCc4c3c3ncnn3c2=O)C(=O)C2CC2(F)F)cc1
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n/an/a 59n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Inhibition of Cyclin-dependent kinase 2 cyclin A


J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphodiesterase 2 and 5 (PDE2 and PDE5)


(Homo sapiens (Human))
BDBM50237791
PNG
(CHEMBL1628659 | SCH-51866)
Show SMILES [H][C@@]12CCC[C@]1([H])N1C(=N2)N(C)C(=O)c2[nH]c(Cc3ccc(cc3)C(F)(F)F)nc12 |r,c:9|
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n/an/a 60n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against recombinant human calpain 1


J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
Prostanoid IP receptor


(Homo sapiens (Human))
BDBM50235383
PNG
(ACT-293987 | NS-304 | SELEXIPAG | Selexipag | Uptr...)
Show SMILES CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(n1)-c1ccccc1
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n/an/a 62n/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL




J Med Chem 60: 913-927 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00871
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM289613
PNG
(6-(4-Chlorobenzyl)-9-methyl-8,9,10,11-tetrahydropy...)
Show SMILES CN1CCc2c(C1)sc1n(Cc3ccc(Cl)cc3)c(=O)n3ncnc3c21
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n/an/a 69n/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL




J Med Chem 60: 3472-3483 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00302
More data for this
Ligand-Target Pair
Prostanoid IP receptor


(Homo sapiens (Human))
BDBM50235371
PNG
(CHEMBL3922000)
Show SMILES OC(=O)COC[C@H]1CC[C@@H](COC(=O)N(c2ccccc2)c2cccc(F)c2)CC1 |r,wU:9.9,6.5,(14.03,-33.02,;15.36,-32.25,;15.36,-30.71,;16.69,-33.02,;16.69,-34.56,;18.03,-35.33,;19.36,-34.56,;19.36,-33.02,;20.7,-32.25,;22.03,-33.02,;23.36,-32.25,;24.7,-33.02,;26.03,-32.25,;26.03,-30.71,;27.36,-33.02,;27.36,-34.56,;28.7,-35.33,;28.7,-36.87,;27.36,-37.64,;26.03,-36.87,;26.03,-35.33,;28.7,-32.25,;30.03,-33.02,;31.37,-32.25,;31.37,-30.71,;30.03,-29.94,;30.03,-28.4,;28.7,-30.71,;22.03,-34.56,;20.7,-35.33,)|
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n/an/a 93n/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL




J Med Chem 60: 913-927 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00871
More data for this
Ligand-Target Pair
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