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Compile Data Set for Download or QSAR

Found 64 hits Enz. Inhib. hit(s) with all data for entry = 50018974   
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
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50614343
PNG
(CHEMBL597733)
Show SMILES Cc1ccc(cc1)-c1c2CCCn2cc1-c1ccc(cc1)S(C)(=O)=O
PDB
MMDB

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n/an/a 5n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50614341
PNG
(CHEMBL5269462)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cn2CCCc2c1-c1ccc(Cl)cc1
PDB
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Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50614346
PNG
(CHEMBL5271431)
Show SMILES CC1(C)Cc2c(c(c(CC(O)=O)n2C1)-c1occ2ccccc12)-c1ccccc1 |(12.77,-20.04,;13.55,-21.39,;12.06,-21.78,;14.79,-20.48,;16.04,-21.39,;17.58,-21.39,;18.06,-22.86,;16.81,-23.76,;16.8,-25.3,;15.47,-26.07,;14.14,-25.3,;15.47,-27.61,;15.56,-22.85,;14.02,-22.85,;19.52,-23.34,;19.99,-24.8,;21.53,-24.79,;22.01,-23.34,;23.42,-22.71,;23.59,-21.18,;22.34,-20.27,;20.93,-20.9,;20.77,-22.43,;18.49,-20.15,;20.02,-20.32,;20.93,-19.08,;20.31,-17.67,;18.77,-17.51,;17.86,-18.75,)|
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Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50614358
PNG
(CHEMBL5290904)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cn2CCCc2c1-c1ccccc1
PDB
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Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50614342
PNG
(CHEMBL5279593)
Show SMILES CSc1ccc(cc1)-c1cn2CCCc2c1-c1ccc(C)cc1
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Citation and Details
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50614346
PNG
(CHEMBL5271431)
Show SMILES CC1(C)Cc2c(c(c(CC(O)=O)n2C1)-c1occ2ccccc12)-c1ccccc1 |(12.77,-20.04,;13.55,-21.39,;12.06,-21.78,;14.79,-20.48,;16.04,-21.39,;17.58,-21.39,;18.06,-22.86,;16.81,-23.76,;16.8,-25.3,;15.47,-26.07,;14.14,-25.3,;15.47,-27.61,;15.56,-22.85,;14.02,-22.85,;19.52,-23.34,;19.99,-24.8,;21.53,-24.79,;22.01,-23.34,;23.42,-22.71,;23.59,-21.18,;22.34,-20.27,;20.93,-20.9,;20.77,-22.43,;18.49,-20.15,;20.02,-20.32,;20.93,-19.08,;20.31,-17.67,;18.77,-17.51,;17.86,-18.75,)|
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More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50614351
PNG
(CHEMBL5268642)
Show SMILES COC1c2c(c(c(CC(O)=O)n2CC1(C)C)-c1ccc(Cl)cc1)-c1ccccc1
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More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50614344
PNG
(CHEMBL5269592)
Show SMILES CC1(C)Cn2c(CC(O)=O)c(c(c2C1=O)-c1ccccc1)-c1ccc(Cl)cc1
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More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50614348
PNG
(CHEMBL5280353)
Show SMILES CC1(C)Cc2c(c(-c3ccsc3)c(CC(O)=O)n2C1)-c1ccccc1
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Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50614351
PNG
(CHEMBL5268642)
Show SMILES COC1c2c(c(c(CC(O)=O)n2CC1(C)C)-c1ccc(Cl)cc1)-c1ccccc1
PDB

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n/an/a 60n/an/an/an/an/an/a


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Citation and Details
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50614352
PNG
(CHEMBL5277274)
Show SMILES COC1c2c(c(c(C)n2CC1(C)C)-c1ccc(Cl)cc1)-c1ccccc1
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Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50614356
PNG
(CHEMBL5270458)
Show SMILES CSc1ccc(cc1)-c1cn2CCCc2c1-c1ccc(F)cc1
PDB
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Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50614347
PNG
(CHEMBL5284424)
Show SMILES CC1(C)Cc2c(c(-c3ccco3)c(CC(O)=O)n2C1)-c1ccccc1
PDB

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Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50614340
PNG
(CHEMBL5286930)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cn2CCCc2c1-c1ccc(F)cc1
PDB
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Citation and Details
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50038649
PNG
(2-(6-(4-chlorophenyl)-2,2-dimethyl-7-phenyl-2,3-di...)
Show SMILES CC1(C)Cc2c(c(c(CC(O)=O)n2C1)-c1ccc(Cl)cc1)-c1ccccc1
Show InChI InChI=1S/C23H22ClNO2/c1-23(2)13-19-22(15-6-4-3-5-7-15)21(16-8-10-17(24)11-9-16)18(12-20(26)27)25(19)14-23/h3-11H,12-14H2,1-2H3,(H,26,27)
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Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50614349
PNG
(CHEMBL5289423)
Show SMILES CC1(C)Cc2c(c(-c3ccc(Cl)s3)c(CC(O)=O)n2C1)-c1ccccc1
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Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50038649
PNG
(2-(6-(4-chlorophenyl)-2,2-dimethyl-7-phenyl-2,3-di...)
Show SMILES CC1(C)Cc2c(c(c(CC(O)=O)n2C1)-c1ccc(Cl)cc1)-c1ccccc1
Show InChI InChI=1S/C23H22ClNO2/c1-23(2)13-19-22(15-6-4-3-5-7-15)21(16-8-10-17(24)11-9-16)18(12-20(26)27)25(19)14-23/h3-11H,12-14H2,1-2H3,(H,26,27)
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50614345
PNG
(CHEMBL5277078)
Show SMILES Cc1c(c(c2C(=O)C(C)(C)Cn12)-c1ccccc1)-c1ccc(Cl)cc1
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Citation and Details
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50614349
PNG
(CHEMBL5289423)
Show SMILES CC1(C)Cc2c(c(-c3ccc(Cl)s3)c(CC(O)=O)n2C1)-c1ccccc1
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Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50391240
PNG
(CHEBI:76228 | CHEMBL496240)
Show SMILES Nc1ncc(OCc2ccccc2)c(N)n1
Show InChI InChI=1S/C11H12N4O/c12-10-9(6-14-11(13)15-10)16-7-8-4-2-1-3-5-8/h1-6H,7H2,(H4,12,13,14,15)
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Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50614352
PNG
(CHEMBL5277274)
Show SMILES COC1c2c(c(c(C)n2CC1(C)C)-c1ccc(Cl)cc1)-c1ccccc1
PDB

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Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50614343
PNG
(CHEMBL597733)
Show SMILES Cc1ccc(cc1)-c1c2CCCn2cc1-c1ccc(cc1)S(C)(=O)=O
PDB

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n/an/a 700n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50614368
PNG
(CHEMBL5269149)
Show SMILES OC(=O)\C=C\c1c(c(c2CCCn12)-c1ccccc1)-c1ccc(cc1)S(=O)(=O)c1ccccc1
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More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50614342
PNG
(CHEMBL5279593)
Show SMILES CSc1ccc(cc1)-c1cn2CCCc2c1-c1ccc(C)cc1
PDB
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Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50614345
PNG
(CHEMBL5277078)
Show SMILES Cc1c(c(c2C(=O)C(C)(C)Cn12)-c1ccccc1)-c1ccc(Cl)cc1
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Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50614350
PNG
(CHEMBL5274242)
Show SMILES CSc1ccc(cc1)-c1cn2CCCc2c1-c1ccccc1
PDB
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n/an/a 1.00E+3n/an/an/an/an/an/a


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Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50614350
PNG
(CHEMBL5274242)
Show SMILES CSc1ccc(cc1)-c1cn2CCCc2c1-c1ccccc1
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n/an/a 1.10E+3n/an/an/an/an/an/a


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Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM85511
PNG
(CAS_74103-07-4 | KETOROLAC | Ketorolac tris salt |...)
Show SMILES OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1
Show InChI InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
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n/an/a 1.23E+3n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50614370
PNG
(CHEMBL5291315)
Show SMILES OC(=O)\C=C\c1c(c(c2CCCn12)-c1ccccc1)-c1ccc(cc1)S(=O)(=O)Cc1ccccc1
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n/an/a 1.30E+3n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50391240
PNG
(CHEBI:76228 | CHEMBL496240)
Show SMILES Nc1ncc(OCc2ccccc2)c(N)n1
Show InChI InChI=1S/C11H12N4O/c12-10-9(6-14-11(13)15-10)16-7-8-4-2-1-3-5-8/h1-6H,7H2,(H4,12,13,14,15)
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n/an/a 1.46E+3n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50614348
PNG
(CHEMBL5280353)
Show SMILES CC1(C)Cc2c(c(-c3ccsc3)c(CC(O)=O)n2C1)-c1ccccc1
PDB
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n/an/a 1.70E+3n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50614359
PNG
(CHEMBL5272932)
Show SMILES Cc1ccc(s1)-c1cn2CCCc2c1-c1ccccc1
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n/an/a 1.80E+3n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50614367
PNG
(CHEMBL5267425)
Show SMILES OC(=O)\C=C\c1c(c(c2CCCn12)-c1ccccc1)-c1ccc(cc1)[S+]([O-])c1ccccc1
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n/an/a 1.80E+3n/an/an/an/an/an/a


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Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50614363
PNG
(CHEMBL5287893)
Show SMILES OC(=O)\C=C\c1c(c(c2CCCn12)-c1ccccc1)-c1ccc(Nc2ccccc2)cc1
PDB
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n/an/a 2.00E+3n/an/an/an/an/an/a


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Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50614361
PNG
(CHEMBL5284682)
Show SMILES OC(=O)\C=C\c1c(c(c2CCCn12)-c1ccccc1)-c1ccc(Cc2ccccc2)cc1
PDB
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n/an/a 2.10E+3n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50614344
PNG
(CHEMBL5269592)
Show SMILES CC1(C)Cn2c(CC(O)=O)c(c(c2C1=O)-c1ccccc1)-c1ccc(Cl)cc1
PDB
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n/an/a 2.10E+3n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50614369
PNG
(CHEMBL5277540)
Show SMILES OC(=O)\C=C\c1c(c(c2CCCn12)-c1ccccc1)-c1ccc(cc1)[S+]([O-])Cc1ccccc1
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n/an/a 2.20E+3n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50614344
PNG
(CHEMBL5269592)
Show SMILES CC1(C)Cn2c(CC(O)=O)c(c(c2C1=O)-c1ccccc1)-c1ccc(Cl)cc1
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n/an/a 2.30E+3n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50614347
PNG
(CHEMBL5284424)
Show SMILES CC1(C)Cc2c(c(-c3ccco3)c(CC(O)=O)n2C1)-c1ccccc1
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n/an/a 2.40E+3n/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50614353
PNG
(CHEMBL5284072)
Show SMILES OC(=O)\C=C\c1c(c(c2CCCn12)-c1ccccc1)-c1ccc(CCc2ccccc2)cc1
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n/an/a 2.50E+3n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50614366
PNG
(CHEMBL5267581)
Show SMILES OC(=O)\C=C\c1c(c(c2CCCn12)-c1ccccc1)-c1ccc(Sc2ccccc2)cc1
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n/an/a 2.50E+3n/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50614354
PNG
(CHEMBL5267622)
Show SMILES OC(=O)\C=C\c1c(c(c2CCCn12)-c1ccccc1)-c1ccc(SCc2ccccc2)cc1
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n/an/a 2.80E+3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50614357
PNG
(CHEMBL5289473)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1cn2CCCc2c1-c1ccccc1
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n/an/a 3.40E+3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM85511
PNG
(CAS_74103-07-4 | KETOROLAC | Ketorolac tris salt |...)
Show SMILES OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1
Show InChI InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
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n/an/a 3.50E+3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50614357
PNG
(CHEMBL5289473)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1cn2CCCc2c1-c1ccccc1
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n/an/a 3.60E+3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50614355
PNG
(CHEMBL5276107)
Show SMILES Clc1ccc(s1)-c1cn2CCCc2c1-c1ccccc1
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n/an/a 3.90E+3n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50614372
PNG
(CHEMBL5267261)
Show SMILES OC(=O)\C=C\c1c(c(c2CCCn12)-c1ccccc1)-c1ccccc1
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n/an/a 4.20E+3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50614340
PNG
(CHEMBL5286930)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cn2CCCc2c1-c1ccc(F)cc1
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n/an/a 4.30E+3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50614360
PNG
(CHEMBL5277985)
Show SMILES OC(=O)\C=C\c1c(c(c2CCCn12)-c1ccccc1)-c1ccc(cc1)-c1ccccc1
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n/an/a 4.50E+3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50038649
PNG
(2-(6-(4-chlorophenyl)-2,2-dimethyl-7-phenyl-2,3-di...)
Show SMILES CC1(C)Cc2c(c(c(CC(O)=O)n2C1)-c1ccc(Cl)cc1)-c1ccccc1
Show InChI InChI=1S/C23H22ClNO2/c1-23(2)13-19-22(15-6-4-3-5-7-15)21(16-8-10-17(24)11-9-16)18(12-20(26)27)25(19)14-23/h3-11H,12-14H2,1-2H3,(H,26,27)
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n/an/a 4.70E+3n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
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