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Compile Data Set for Download or QSAR

Found 52 hits with Last Name = 'lobkovsky' and Initial = 'e'   
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
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50079447
PNG
((S)-2-Methyl-6-phenyl-4-phenylethynyl-1,4-dihydro-...)
Show SMILES CCOC(=O)C1[C@H](C#Cc2ccccc2)C(C(=O)OCc2ccccc2)=C(N=C1C)c1ccccc1 |c:27,29|
Show InChI InChI=1S/C31H27NO4/c1-3-35-30(33)27-22(2)32-29(25-17-11-6-12-18-25)28(26(27)20-19-23-13-7-4-8-14-23)31(34)36-21-24-15-9-5-10-16-24/h4-18,26-27H,3,21H2,1-2H3/t26-,27?/m0/s1
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21.3n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [125 I]AB-MECA from Adenosine A3 receptor expressed in HEK cells


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM85776
PNG
(CAS_393594 | CHEMBL89852 | MRS1191 | NSC_393594)
Show SMILES CCOC(=O)C1C(C#Cc2ccccc2)C(C(=O)OCc2ccccc2)=C(N=C1C)c1ccccc1 |c:27,29|
Show InChI InChI=1S/C31H27NO4/c1-3-35-30(33)27-22(2)32-29(25-17-11-6-12-18-25)28(26(27)20-19-23-13-7-4-8-14-23)31(34)36-21-24-15-9-5-10-16-24/h4-18,26-27H,3,21H2,1-2H3
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22.2n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [125 I]AB-MECA from Adenosine A3 receptor expressed in HEK cells


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50054684
PNG
(2-Methyl-6-phenyl-4-phenylethynyl-1,4-dihydro-pyri...)
Show SMILES CCOC(=O)C1C(C#Cc2ccccc2)C(C(=O)OCC)=C(N=C1C)c1ccccc1 |c:21,23|
Show InChI InChI=1S/C26H25NO4/c1-4-30-25(28)22-18(3)27-24(20-14-10-7-11-15-20)23(26(29)31-5-2)21(22)17-16-19-12-8-6-9-13-19/h6-15,21-22H,4-5H2,1-3H3
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75n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [125 I]AB-MECA from Adenosine A3 receptor expressed in HEK cells


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM85775
PNG
(CHEMBL315984 | MRS1097)
Show SMILES CCOC(=O)C1C(\C=C\c2ccccc2)C(C(=O)OCC)=C(N=C1C)c1ccccc1 |c:21,23|
Show InChI InChI=1S/C26H27NO4/c1-4-30-25(28)22-18(3)27-24(20-14-10-7-11-15-20)23(26(29)31-5-2)21(22)17-16-19-12-8-6-9-13-19/h6-17,21-22H,4-5H2,1-3H3/b17-16+
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110n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [125 I]AB-MECA from Adenosine A3 receptor expressed in HEK cells


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50079448
PNG
((R)-2-Methyl-6-phenyl-4-phenylethynyl-1,4-dihydro-...)
Show SMILES CCOC(=O)C1=C(N=C(C)C([C@H]1C#Cc1ccccc1)C(=O)OC[C@H]1COC(C)(C)O1)c1ccccc1 |t:5,7|
Show InChI InChI=1S/C30H31NO6/c1-5-34-29(33)26-24(17-16-21-12-8-6-9-13-21)25(20(2)31-27(26)22-14-10-7-11-15-22)28(32)35-18-23-19-36-30(3,4)37-23/h6-15,23-25H,5,18-19H2,1-4H3/t23-,24+,25?/m0/s1
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426n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [125 I]AB-MECA from Adenosine A3 receptor expressed in HEK cells


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50079452
PNG
((R)-2-Methyl-6-phenyl-4-phenylethynyl-1,4-dihydro-...)
Show SMILES CCOC(=O)C1[C@@H](C#Cc2ccccc2)C(C(=O)OCc2ccccc2)=C(N=C1C)c1ccccc1 |c:27,29|
Show InChI InChI=1S/C31H27NO4/c1-3-35-30(33)27-22(2)32-29(25-17-11-6-12-18-25)28(26(27)20-19-23-13-7-4-8-14-23)31(34)36-21-24-15-9-5-10-16-24/h4-18,26-27H,3,21H2,1-2H3/t26-,27?/m1/s1
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750n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [125 I]AB-MECA from Adenosine A3 receptor expressed in HEK cells


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50035800
PNG
((S)-2,6-Dimethyl-5-nitro-4-(2-trifluoromethyl-phen...)
Show SMILES COC(=[OH+])C1=C(C)[N-]C(C)=C(C1c1ccccc1C(F)(F)F)[N+]([O-])=O |c:4,9|
Show InChI InChI=1S/C16H15F3N2O4/c1-8-12(15(22)25-3)13(14(21(23)24)9(2)20-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,13H,1-3H3,(H,20,22)
PDB

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785n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-PIA from adenosine A1 receptor of rat brain membrane


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50079451
PNG
((S)-2-Methyl-6-phenyl-4-phenylethynyl-1,4-dihydro-...)
Show SMILES CCOC(=O)C1=C(N=C(C)C([C@@H]1C#Cc1ccccc1)C(=O)OC[C@H]1COC(C)(C)O1)c1ccccc1 |t:5,7|
Show InChI InChI=1S/C30H31NO6/c1-5-34-29(33)26-24(17-16-21-12-8-6-9-13-21)25(20(2)31-27(26)22-14-10-7-11-15-22)28(32)35-18-23-19-36-30(3,4)37-23/h6-15,23-25H,5,18-19H2,1-4H3/t23-,24-,25?/m0/s1
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1.31E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [125 I]AB-MECA from Adenosine A3 receptor expressed in HEK cells


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50034682
PNG
((R)-2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-py...)
Show SMILES COC(=[OH+])C1=C(C)N=C(C)C([C@@H]1c1cccc(c1)[N+]([O-])=O)=C([O-])OCCCN1CCC(CC1)(c1ccccc1)c1ccccc1 |w:21.23,c:4,t:7|
Show InChI InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,41H,11,18-23H2,1-3H3/t33-/m1/s1
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1.90E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [125 I]AB-MECA from human Adenosine A3 receptor expressed in HEK cells


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50035800
PNG
((S)-2,6-Dimethyl-5-nitro-4-(2-trifluoromethyl-phen...)
Show SMILES COC(=[OH+])C1=C(C)[N-]C(C)=C(C1c1ccccc1C(F)(F)F)[N+]([O-])=O |c:4,9|
Show InChI InChI=1S/C16H15F3N2O4/c1-8-12(15(22)25-3)13(14(21(23)24)9(2)20-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,13H,1-3H3,(H,20,22)
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2.77E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [125 I]AB-MECA from Adenosine A3 receptor expressed in HEK cells


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50034683
PNG
((S)-2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-py...)
Show SMILES COC(=[OH+])C1=C(C)N=C(C)C([C@H]1c1cccc(c1)[N+]([O-])=O)=C([O-])OCCCN1CCC(CC1)(c1ccccc1)c1ccccc1 |w:21.23,c:4,t:7|
Show InChI InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,41H,11,18-23H2,1-3H3/t33-/m0/s1
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2.80E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [125 I]AB-MECA from human Adenosine A3 receptor expressed in HEK cells


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM85775
PNG
(CHEMBL315984 | MRS1097)
Show SMILES CCOC(=O)C1C(\C=C\c2ccccc2)C(C(=O)OCC)=C(N=C1C)c1ccccc1 |c:21,23|
Show InChI InChI=1S/C26H27NO4/c1-4-30-25(28)22-18(3)27-24(20-14-10-7-11-15-20)23(26(29)31-5-2)21(22)17-16-19-12-8-6-9-13-19/h6-17,21-22H,4-5H2,1-3H3/b17-16+
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MMDB

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4.77E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [3H]-CGS-21,680 from Adenosine A2A receptor of rat striatal membrane at 10e-4 microM


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM85775
PNG
(CHEMBL315984 | MRS1097)
Show SMILES CCOC(=O)C1C(\C=C\c2ccccc2)C(C(=O)OCC)=C(N=C1C)c1ccccc1 |c:21,23|
Show InChI InChI=1S/C26H27NO4/c1-4-30-25(28)22-18(3)27-24(20-14-10-7-11-15-20)23(26(29)31-5-2)21(22)17-16-19-12-8-6-9-13-19/h6-17,21-22H,4-5H2,1-3H3/b17-16+
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5.93E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-PIA from adenosine A1 receptor of rat brain membrane


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50035800
PNG
((S)-2,6-Dimethyl-5-nitro-4-(2-trifluoromethyl-phen...)
Show SMILES COC(=[OH+])C1=C(C)[N-]C(C)=C(C1c1ccccc1C(F)(F)F)[N+]([O-])=O |c:4,9|
Show InChI InChI=1S/C16H15F3N2O4/c1-8-12(15(22)25-3)13(14(21(23)24)9(2)20-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,13H,1-3H3,(H,20,22)
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6.66E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-PIA from adenosine A1 receptor of rat brain membrane


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50054684
PNG
(2-Methyl-6-phenyl-4-phenylethynyl-1,4-dihydro-pyri...)
Show SMILES CCOC(=O)C1C(C#Cc2ccccc2)C(C(=O)OCC)=C(N=C1C)c1ccccc1 |c:21,23|
Show InChI InChI=1S/C26H25NO4/c1-4-30-25(28)22-18(3)27-24(20-14-10-7-11-15-20)23(26(29)31-5-2)21(22)17-16-19-12-8-6-9-13-19/h6-15,21-22H,4-5H2,1-3H3
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1.10E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-PIA from adenosine A1 receptor of rat brain membrane


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50079448
PNG
((R)-2-Methyl-6-phenyl-4-phenylethynyl-1,4-dihydro-...)
Show SMILES CCOC(=O)C1=C(N=C(C)C([C@H]1C#Cc1ccccc1)C(=O)OC[C@H]1COC(C)(C)O1)c1ccccc1 |t:5,7|
Show InChI InChI=1S/C30H31NO6/c1-5-34-29(33)26-24(17-16-21-12-8-6-9-13-21)25(20(2)31-27(26)22-14-10-7-11-15-22)28(32)35-18-23-19-36-30(3,4)37-23/h6-15,23-25H,5,18-19H2,1-4H3/t23-,24+,25?/m0/s1
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1.64E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-PIA from adenosine A1 receptor of rat brain membrane


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50035800
PNG
((S)-2,6-Dimethyl-5-nitro-4-(2-trifluoromethyl-phen...)
Show SMILES COC(=[OH+])C1=C(C)[N-]C(C)=C(C1c1ccccc1C(F)(F)F)[N+]([O-])=O |c:4,9|
Show InChI InChI=1S/C16H15F3N2O4/c1-8-12(15(22)25-3)13(14(21(23)24)9(2)20-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,13H,1-3H3,(H,20,22)
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2.35E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [125 I]AB-MECA from Adenosine A3 receptor expressed in HEK cells


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50079452
PNG
((R)-2-Methyl-6-phenyl-4-phenylethynyl-1,4-dihydro-...)
Show SMILES CCOC(=O)C1[C@@H](C#Cc2ccccc2)C(C(=O)OCc2ccccc2)=C(N=C1C)c1ccccc1 |c:27,29|
Show InChI InChI=1S/C31H27NO4/c1-3-35-30(33)27-22(2)32-29(25-17-11-6-12-18-25)28(26(27)20-19-23-13-7-4-8-14-23)31(34)36-21-24-15-9-5-10-16-24/h4-18,26-27H,3,21H2,1-2H3/t26-,27?/m1/s1
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2.50E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-PIA from adenosine A1 receptor of rat brain membrane


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50079447
PNG
((S)-2-Methyl-6-phenyl-4-phenylethynyl-1,4-dihydro-...)
Show SMILES CCOC(=O)C1[C@H](C#Cc2ccccc2)C(C(=O)OCc2ccccc2)=C(N=C1C)c1ccccc1 |c:27,29|
Show InChI InChI=1S/C31H27NO4/c1-3-35-30(33)27-22(2)32-29(25-17-11-6-12-18-25)28(26(27)20-19-23-13-7-4-8-14-23)31(34)36-21-24-15-9-5-10-16-24/h4-18,26-27H,3,21H2,1-2H3/t26-,27?/m0/s1
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3.20E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-PIA from adenosine A1 receptor of rat brain membrane


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50079451
PNG
((S)-2-Methyl-6-phenyl-4-phenylethynyl-1,4-dihydro-...)
Show SMILES CCOC(=O)C1=C(N=C(C)C([C@@H]1C#Cc1ccccc1)C(=O)OC[C@H]1COC(C)(C)O1)c1ccccc1 |t:5,7|
Show InChI InChI=1S/C30H31NO6/c1-5-34-29(33)26-24(17-16-21-12-8-6-9-13-21)25(20(2)31-27(26)22-14-10-7-11-15-22)28(32)35-18-23-19-36-30(3,4)37-23/h6-15,23-25H,5,18-19H2,1-4H3/t23-,24-,25?/m0/s1
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3.20E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-PIA from adenosine A1 receptor of rat brain membrane


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50035800
PNG
((S)-2,6-Dimethyl-5-nitro-4-(2-trifluoromethyl-phen...)
Show SMILES COC(=[OH+])C1=C(C)[N-]C(C)=C(C1c1ccccc1C(F)(F)F)[N+]([O-])=O |c:4,9|
Show InChI InChI=1S/C16H15F3N2O4/c1-8-12(15(22)25-3)13(14(21(23)24)9(2)20-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,13H,1-3H3,(H,20,22)
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3.51E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [3H]-CGS-21,680 from Adenosine A2A receptor of rat striatal membrane at 10e-4 microM


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM85776
PNG
(CAS_393594 | CHEMBL89852 | MRS1191 | NSC_393594)
Show SMILES CCOC(=O)C1C(C#Cc2ccccc2)C(C(=O)OCc2ccccc2)=C(N=C1C)c1ccccc1 |c:27,29|
Show InChI InChI=1S/C31H27NO4/c1-3-35-30(33)27-22(2)32-29(25-17-11-6-12-18-25)28(26(27)20-19-23-13-7-4-8-14-23)31(34)36-21-24-15-9-5-10-16-24/h4-18,26-27H,3,21H2,1-2H3
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4.01E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-PIA from adenosine A1 receptor of rat brain membrane


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50034682
PNG
((R)-2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-py...)
Show SMILES COC(=[OH+])C1=C(C)N=C(C)C([C@@H]1c1cccc(c1)[N+]([O-])=O)=C([O-])OCCCN1CCC(CC1)(c1ccccc1)c1ccccc1 |w:21.23,c:4,t:7|
Show InChI InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,41H,11,18-23H2,1-3H3/t33-/m1/s1
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4.13E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-PIA from Adenosine A1 receptor of rat brain membrane


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50035800
PNG
((S)-2,6-Dimethyl-5-nitro-4-(2-trifluoromethyl-phen...)
Show SMILES COC(=[OH+])C1=C(C)[N-]C(C)=C(C1c1ccccc1C(F)(F)F)[N+]([O-])=O |c:4,9|
Show InChI InChI=1S/C16H15F3N2O4/c1-8-12(15(22)25-3)13(14(21(23)24)9(2)20-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,13H,1-3H3,(H,20,22)
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8.63E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [3H]-CGS-21,680 from Adenosine A2A receptor of rat striatal membrane at 10e-4 microM


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50034683
PNG
((S)-2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-py...)
Show SMILES COC(=[OH+])C1=C(C)N=C(C)C([C@H]1c1cccc(c1)[N+]([O-])=O)=C([O-])OCCCN1CCC(CC1)(c1ccccc1)c1ccccc1 |w:21.23,c:4,t:7|
Show InChI InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,41H,11,18-23H2,1-3H3/t33-/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [3H]-CGS-21,680 from Adenosine A2A receptor of rat striatal membrane at 10e-4 microM


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50034683
PNG
((S)-2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-py...)
Show SMILES COC(=[OH+])C1=C(C)N=C(C)C([C@H]1c1cccc(c1)[N+]([O-])=O)=C([O-])OCCCN1CCC(CC1)(c1ccccc1)c1ccccc1 |w:21.23,c:4,t:7|
Show InChI InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,41H,11,18-23H2,1-3H3/t33-/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-PIA from Adenosine A1 receptor of rat brain membrane


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50034682
PNG
((R)-2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-py...)
Show SMILES COC(=[OH+])C1=C(C)N=C(C)C([C@@H]1c1cccc(c1)[N+]([O-])=O)=C([O-])OCCCN1CCC(CC1)(c1ccccc1)c1ccccc1 |w:21.23,c:4,t:7|
Show InChI InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,41H,11,18-23H2,1-3H3/t33-/m1/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [3H]-CGS-21,680 from Adenosine A2A receptor of rat striatal membrane at 10e-4 microM


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM22372
PNG
(4-[(2R,3S)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbut...)
Show SMILES C[C@@H](Cc1ccc(O)c(O)c1)[C@H](C)Cc1ccc(O)c(O)c1
Show InChI InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3/t11-,12+
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n/an/a 110n/an/an/an/an/an/a



University of California Santa Cruz

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human reticulocyte 15-lipoxygenase


J Nat Prod 66: 230-5 (2003)


Article DOI: 10.1021/np020462l
BindingDB Entry DOI: 10.7270/Q25X29TQ
More data for this
Ligand-Target Pair
12-Lipoxygenase (12-LOX)


(Homo sapiens (Human))
BDBM22372
PNG
(4-[(2R,3S)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbut...)
Show SMILES C[C@@H](Cc1ccc(O)c(O)c1)[C@H](C)Cc1ccc(O)c(O)c1
Show InChI InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3/t11-,12+
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n/an/a 180n/an/an/an/an/an/a



University of California Santa Cruz

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human platelet 12-lipoxygenase


J Nat Prod 66: 230-5 (2003)


Article DOI: 10.1021/np020462l
BindingDB Entry DOI: 10.7270/Q25X29TQ
More data for this
Ligand-Target Pair
12-Lipoxygenase (12-LOX)


(Homo sapiens (Human))
BDBM50242010
PNG
((+)-(5S,8S,9R,10S)-20-methoxypuupehenone | CHEMBL4...)
Show SMILES COC1=CC2=C[C@H]3[C@](C)(CC[C@H]4C(C)(C)CCC[C@]34C)OC2=CC1=O |r,c:24,t:2,4|
Show InChI InChI=1S/C22H30O3/c1-20(2)8-6-9-21(3)18(20)7-10-22(4)19(21)12-14-11-17(24-5)15(23)13-16(14)25-22/h11-13,18-19H,6-10H2,1-5H3/t18-,19+,21-,22-/m0/s1
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n/an/a 260n/an/an/an/an/an/a



University of California Santa Cruz

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human platelet 12-lipoxygenase


J Nat Prod 66: 230-5 (2003)


Article DOI: 10.1021/np020462l
BindingDB Entry DOI: 10.7270/Q25X29TQ
More data for this
Ligand-Target Pair
12-Lipoxygenase (12-LOX)


(Homo sapiens (Human))
BDBM50242017
PNG
((+)-(5S,8S,10S)-20-methoxypuupehenol | (+)-(5S,8S,...)
Show SMILES CO[C@H]1[C@H]2[C@](C)(CC[C@H]3C(C)(C)CCC[C@]23C)Oc2cc(O)c(OC)cc12 |r|
Show InChI InChI=1S/C23H34O4/c1-21(2)9-7-10-22(3)18(21)8-11-23(4)20(22)19(26-6)14-12-17(25-5)15(24)13-16(14)27-23/h12-13,18-20,24H,7-11H2,1-6H3/t18-,19+,20+,22-,23-/m0/s1
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n/an/a 280n/an/an/an/an/an/a



University of California Santa Cruz

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human platelet 12-lipoxygenase


J Nat Prod 66: 230-5 (2003)


Article DOI: 10.1021/np020462l
BindingDB Entry DOI: 10.7270/Q25X29TQ
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50240936
PNG
(2-[(2E,6E)-3,7-Dimethyl-9-(2,6,6-trimethyl-cyclohe...)
Show SMILES C\C(CC\C=C(/C)CCC1=C(C)CCCC1(C)C)=C/Cc1cc(O)ccc1O |c:9|
Show InChI InChI=1S/C26H38O2/c1-19(11-13-22-18-23(27)14-16-25(22)28)8-6-9-20(2)12-15-24-21(3)10-7-17-26(24,4)5/h9,11,14,16,18,27-28H,6-8,10,12-13,15,17H2,1-5H3/b19-11+,20-9+
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n/an/a 300n/an/an/an/an/an/a



University of California Santa Cruz

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human reticulocyte 15-lipoxygenase


J Nat Prod 66: 230-5 (2003)


Article DOI: 10.1021/np020462l
BindingDB Entry DOI: 10.7270/Q25X29TQ
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50206259
PNG
(CHEMBL230058 | hydrohalisulfate 1)
Show SMILES C[C@H](CCC\C(C)=C\Cc1cc(O)ccc1O)[C@H](O)C[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C |r,c:23|
Show InChI InChI=1S/C31H48O3/c1-21(11-13-24-19-25(32)14-15-27(24)33)9-7-10-23(3)28(34)20-26-22(2)12-16-29-30(4,5)17-8-18-31(26,29)6/h11-12,14-15,19,23,26,28-29,32-34H,7-10,13,16-18,20H2,1-6H3/b21-11+/t23-,26+,28-,29+,31-/m1/s1
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n/an/a 500n/an/an/an/an/an/a



University of California Santa Cruz

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human reticulocyte 15-lipoxygenase


J Nat Prod 66: 230-5 (2003)


Article DOI: 10.1021/np020462l
BindingDB Entry DOI: 10.7270/Q25X29TQ
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50065997
PNG
(5-[4-(3-hydroxy-4-methoxyphenyl)-2,3-dimethyl-(2R,...)
Show SMILES COc1ccc(C[C@H](C)[C@H](C)Cc2ccc(OC)c(O)c2)cc1O |r|
Show InChI InChI=1S/C20H26O4/c1-13(9-15-5-7-19(23-3)17(21)11-15)14(2)10-16-6-8-20(24-4)18(22)12-16/h5-8,11-14,21-22H,9-10H2,1-4H3/t13-,14+
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n/an/a 580n/an/an/an/an/an/a



University of California Santa Cruz

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human reticulocyte 15-lipoxygenase


J Nat Prod 66: 230-5 (2003)


Article DOI: 10.1021/np020462l
BindingDB Entry DOI: 10.7270/Q25X29TQ
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50240865
PNG
((4aS,6aS,12aR,12bS)-10-Hydroxy-4,4,6a,12b-tetramet...)
Show SMILES CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)OC3=CC(=O)C(=O)CC3=C[C@H]21 |r,c:23,t:15|
Show InChI InChI=1S/C21H28O3/c1-19(2)7-5-8-20(3)17(19)6-9-21(4)18(20)11-13-10-14(22)15(23)12-16(13)24-21/h11-12,17-18H,5-10H2,1-4H3/t17-,18+,20-,21-/m0/s1
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n/an/a 760n/an/an/an/an/an/a



University of California Santa Cruz

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human reticulocyte 15-lipoxygenase


J Nat Prod 66: 230-5 (2003)


Article DOI: 10.1021/np020462l
BindingDB Entry DOI: 10.7270/Q25X29TQ
More data for this
Ligand-Target Pair
12-Lipoxygenase (12-LOX)


(Homo sapiens (Human))
BDBM50269763
PNG
((+)-(5S,8S,10S)-20-methoxy-9,15-ene-puupehenol | C...)
Show SMILES COc1cc2C=C3[C@H](CC[C@H]4C(C)(C)CCC[C@]34C)Oc2cc1O |r,c:5|
Show InChI InChI=1S/C21H28O3/c1-20(2)8-5-9-21(3)14-10-13-11-18(23-4)15(22)12-17(13)24-16(14)6-7-19(20)21/h10-12,16,19,22H,5-9H2,1-4H3/t16-,19-,21+/m0/s1
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n/an/a 780n/an/an/an/an/an/a



University of California Santa Cruz

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human platelet 12-lipoxygenase


J Nat Prod 66: 230-5 (2003)


Article DOI: 10.1021/np020462l
BindingDB Entry DOI: 10.7270/Q25X29TQ
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50269748
PNG
(21-chloro-puupehenone | CHEMBL465616 | chloropuupe...)
Show SMILES CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)OC3=CC(=O)C(=O)C(Cl)C3=C[C@H]21 |r,c:24,t:15|
Show InChI InChI=1S/C21H27ClO3/c1-19(2)7-5-8-20(3)15(19)6-9-21(4)16(20)10-12-14(25-21)11-13(23)18(24)17(12)22/h10-11,15-17H,5-9H2,1-4H3/t15-,16+,17?,20-,21-/m0/s1
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n/an/a 830n/an/an/an/an/an/a



University of California Santa Cruz

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human reticulocyte 15-lipoxygenase


J Nat Prod 66: 230-5 (2003)


Article DOI: 10.1021/np020462l
BindingDB Entry DOI: 10.7270/Q25X29TQ
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50206257
PNG
(CHEMBL387584 | CHEMBL450482 | halisulfate 1 | sodi...)
Show SMILES C[C@H](CCC\C(C)=C\Cc1cc(O)ccc1O)[C@@H](C[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)OS([O-])(=O)=O |r,c:22|
Show InChI InChI=1S/C31H48O6S/c1-21(11-13-24-19-25(32)14-15-27(24)33)9-7-10-23(3)28(37-38(34,35)36)20-26-22(2)12-16-29-30(4,5)17-8-18-31(26,29)6/h11-12,14-15,19,23,26,28-29,32-33H,7-10,13,16-18,20H2,1-6H3,(H,34,35,36)/p-1/b21-11+/t23-,26+,28-,29+,31-/m1/s1
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n/an/a 900n/an/an/an/an/an/a



University of California Santa Cruz

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human reticulocyte 15-lipoxygenase


J Nat Prod 66: 230-5 (2003)


Article DOI: 10.1021/np020462l
BindingDB Entry DOI: 10.7270/Q25X29TQ
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50269763
PNG
((+)-(5S,8S,10S)-20-methoxy-9,15-ene-puupehenol | C...)
Show SMILES COc1cc2C=C3[C@H](CC[C@H]4C(C)(C)CCC[C@]34C)Oc2cc1O |r,c:5|
Show InChI InChI=1S/C21H28O3/c1-20(2)8-5-9-21(3)14-10-13-11-18(23-4)15(22)12-17(13)24-16(14)6-7-19(20)21/h10-12,16,19,22H,5-9H2,1-4H3/t16-,19-,21+/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



University of California Santa Cruz

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human reticulocyte 15-lipoxygenase


J Nat Prod 66: 230-5 (2003)


Article DOI: 10.1021/np020462l
BindingDB Entry DOI: 10.7270/Q25X29TQ
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50240937
PNG
((-)-jaspic acid | 4-Hydroxy-3-[(1S,4aS,5R,8aS)-2,5...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6][C@@]1([#6])[#6]-[#6]-[#6][C@]2([#6])[#6@@H](-[#6]-c3cc(ccc3-[#8])-[#6](-[#8])=O)-[#6](-[#6])=[#6]-[#6]-[#6@@H]12 |r,c:27|
Show InChI InChI=1S/C27H38O3/c1-18(2)8-6-13-26(4)14-7-15-27(5)22(19(3)9-12-24(26)27)17-21-16-20(25(29)30)10-11-23(21)28/h8-11,16,22,24,28H,6-7,12-15,17H2,1-5H3,(H,29,30)/t22-,24-,26-,27+/m0/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



University of California Santa Cruz

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human reticulocyte 15-lipoxygenase


J Nat Prod 66: 230-5 (2003)


Article DOI: 10.1021/np020462l
BindingDB Entry DOI: 10.7270/Q25X29TQ
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50242010
PNG
((+)-(5S,8S,9R,10S)-20-methoxypuupehenone | CHEMBL4...)
Show SMILES COC1=CC2=C[C@H]3[C@](C)(CC[C@H]4C(C)(C)CCC[C@]34C)OC2=CC1=O |r,c:24,t:2,4|
Show InChI InChI=1S/C22H30O3/c1-20(2)8-6-9-21(3)18(20)7-10-22(4)19(21)12-14-11-17(24-5)15(23)13-16(14)25-22/h11-13,18-19H,6-10H2,1-5H3/t18-,19+,21-,22-/m0/s1
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n/an/a 1.70E+3n/an/an/an/an/an/a



University of California Santa Cruz

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human reticulocyte 15-lipoxygenase


J Nat Prod 66: 230-5 (2003)


Article DOI: 10.1021/np020462l
BindingDB Entry DOI: 10.7270/Q25X29TQ
More data for this
Ligand-Target Pair
12-Lipoxygenase (12-LOX)


(Homo sapiens (Human))
BDBM50269748
PNG
(21-chloro-puupehenone | CHEMBL465616 | chloropuupe...)
Show SMILES CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)OC3=CC(=O)C(=O)C(Cl)C3=C[C@H]21 |r,c:24,t:15|
Show InChI InChI=1S/C21H27ClO3/c1-19(2)7-5-8-20(3)15(19)6-9-21(4)16(20)10-12-14(25-21)11-13(23)18(24)17(12)22/h10-11,15-17H,5-9H2,1-4H3/t15-,16+,17?,20-,21-/m0/s1
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n/an/a 2.40E+3n/an/an/an/an/an/a



University of California Santa Cruz

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human platelet 12-lipoxygenase


J Nat Prod 66: 230-5 (2003)


Article DOI: 10.1021/np020462l
BindingDB Entry DOI: 10.7270/Q25X29TQ
More data for this
Ligand-Target Pair
12-Lipoxygenase (12-LOX)


(Homo sapiens (Human))
BDBM50240865
PNG
((4aS,6aS,12aR,12bS)-10-Hydroxy-4,4,6a,12b-tetramet...)
Show SMILES CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)OC3=CC(=O)C(=O)CC3=C[C@H]21 |r,c:23,t:15|
Show InChI InChI=1S/C21H28O3/c1-19(2)7-5-8-20(3)17(19)6-9-21(4)18(20)11-13-10-14(22)15(23)12-16(13)24-21/h11-12,17-18H,5-10H2,1-4H3/t17-,18+,20-,21-/m0/s1
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n/an/a 2.40E+3n/an/an/an/an/an/a



University of California Santa Cruz

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human platelet 12-lipoxygenase


J Nat Prod 66: 230-5 (2003)


Article DOI: 10.1021/np020462l
BindingDB Entry DOI: 10.7270/Q25X29TQ
More data for this
Ligand-Target Pair
12-Lipoxygenase (12-LOX)


(Homo sapiens (Human))
BDBM50065997
PNG
(5-[4-(3-hydroxy-4-methoxyphenyl)-2,3-dimethyl-(2R,...)
Show SMILES COc1ccc(C[C@H](C)[C@H](C)Cc2ccc(OC)c(O)c2)cc1O |r|
Show InChI InChI=1S/C20H26O4/c1-13(9-15-5-7-19(23-3)17(21)11-15)14(2)10-16-6-8-20(24-4)18(22)12-16/h5-8,11-14,21-22H,9-10H2,1-4H3/t13-,14+
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n/an/a 3.10E+3n/an/an/an/an/an/a



University of California Santa Cruz

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human platelet 12-lipoxygenase


J Nat Prod 66: 230-5 (2003)


Article DOI: 10.1021/np020462l
BindingDB Entry DOI: 10.7270/Q25X29TQ
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50242017
PNG
((+)-(5S,8S,10S)-20-methoxypuupehenol | (+)-(5S,8S,...)
Show SMILES CO[C@H]1[C@H]2[C@](C)(CC[C@H]3C(C)(C)CCC[C@]23C)Oc2cc(O)c(OC)cc12 |r|
Show InChI InChI=1S/C23H34O4/c1-21(2)9-7-10-22(3)18(21)8-11-23(4)20(22)19(26-6)14-12-17(25-5)15(24)13-16(14)27-23/h12-13,18-20,24H,7-11H2,1-6H3/t18-,19+,20+,22-,23-/m0/s1
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n/an/a 7.20E+3n/an/an/an/an/an/a



University of California Santa Cruz

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human reticulocyte 15-lipoxygenase


J Nat Prod 66: 230-5 (2003)


Article DOI: 10.1021/np020462l
BindingDB Entry DOI: 10.7270/Q25X29TQ
More data for this
Ligand-Target Pair
12-Lipoxygenase (12-LOX)


(Homo sapiens (Human))
BDBM50240937
PNG
((-)-jaspic acid | 4-Hydroxy-3-[(1S,4aS,5R,8aS)-2,5...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6][C@@]1([#6])[#6]-[#6]-[#6][C@]2([#6])[#6@@H](-[#6]-c3cc(ccc3-[#8])-[#6](-[#8])=O)-[#6](-[#6])=[#6]-[#6]-[#6@@H]12 |r,c:27|
Show InChI InChI=1S/C27H38O3/c1-18(2)8-6-13-26(4)14-7-15-27(5)22(19(3)9-12-24(26)27)17-21-16-20(25(29)30)10-11-23(21)28/h8-11,16,22,24,28H,6-7,12-15,17H2,1-5H3,(H,29,30)/t22-,24-,26-,27+/m0/s1
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n/an/a 7.60E+3n/an/an/an/an/an/a



University of California Santa Cruz

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human platelet 12-lipoxygenase


J Nat Prod 66: 230-5 (2003)


Article DOI: 10.1021/np020462l
BindingDB Entry DOI: 10.7270/Q25X29TQ
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50269774
PNG
(CHEMBL457171 | subersic acid)
Show SMILES CC1(C)CCC[C@]2(C)[C@@H]1CCC1=C2CC\C(C1)=C\Cc1cc(ccc1O)C(O)=O |r,c:12|
Show InChI InChI=1S/C26H34O3/c1-25(2)13-4-14-26(3)21-10-6-17(15-18(21)9-12-23(25)26)5-7-19-16-20(24(28)29)8-11-22(19)27/h5,8,11,16,23,27H,4,6-7,9-10,12-15H2,1-3H3,(H,28,29)/b17-5-/t23-,26+/m1/s1
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n/an/a 1.45E+4n/an/an/an/an/an/a



University of California Santa Cruz

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human reticulocyte 15-lipoxygenase


J Nat Prod 66: 230-5 (2003)


Article DOI: 10.1021/np020462l
BindingDB Entry DOI: 10.7270/Q25X29TQ
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50241360
PNG
(CHEMBL442427 | igernellin)
Show SMILES C\C(CCC1C(C)=CCCC1(C)C)=C/CCC(CO)CCCc1ccoc1 |c:6|
Show InChI InChI=1S/C25H40O2/c1-20(13-14-24-21(2)9-7-16-25(24,3)4)8-5-10-22(18-26)11-6-12-23-15-17-27-19-23/h8-9,15,17,19,22,24,26H,5-7,10-14,16,18H2,1-4H3/b20-8+
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n/an/a 1.70E+4n/an/an/an/an/an/a



University of California Santa Cruz

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human reticulocyte 15-lipoxygenase


J Nat Prod 66: 230-5 (2003)


Article DOI: 10.1021/np020462l
BindingDB Entry DOI: 10.7270/Q25X29TQ
More data for this
Ligand-Target Pair
12-Lipoxygenase (12-LOX)


(Homo sapiens (Human))
BDBM50269747
PNG
(CHEMBL465615 | hyrtenone A)
Show SMILES CO[C@H]1C[C@@]2(O)[C@@H](O1)C1=C[C@H]3[C@](C)(CC[C@H]4C(C)(C)CCC[C@]34C)OC1=CC2=O |r,c:29,t:9|
Show InChI InChI=1S/C24H34O5/c1-21(2)8-6-9-22(3)16(21)7-10-23(4)17(22)11-14-15(29-23)12-18(25)24(26)13-19(27-5)28-20(14)24/h11-12,16-17,19-20,26H,6-10,13H2,1-5H3/t16-,17+,19+,20-,22-,23-,24-/m0/s1
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n/an/a 3.90E+4n/an/an/an/an/an/a



University of California Santa Cruz

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human platelet 12-lipoxygenase


J Nat Prod 66: 230-5 (2003)


Article DOI: 10.1021/np020462l
BindingDB Entry DOI: 10.7270/Q25X29TQ
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50269747
PNG
(CHEMBL465615 | hyrtenone A)
Show SMILES CO[C@H]1C[C@@]2(O)[C@@H](O1)C1=C[C@H]3[C@](C)(CC[C@H]4C(C)(C)CCC[C@]34C)OC1=CC2=O |r,c:29,t:9|
Show InChI InChI=1S/C24H34O5/c1-21(2)8-6-9-22(3)16(21)7-10-23(4)17(22)11-14-15(29-23)12-18(25)24(26)13-19(27-5)28-20(14)24/h11-12,16-17,19-20,26H,6-10,13H2,1-5H3/t16-,17+,19+,20-,22-,23-,24-/m0/s1
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n/an/a 5.90E+4n/an/an/an/an/an/a



University of California Santa Cruz

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human reticulocyte 15-lipoxygenase


J Nat Prod 66: 230-5 (2003)


Article DOI: 10.1021/np020462l
BindingDB Entry DOI: 10.7270/Q25X29TQ
More data for this
Ligand-Target Pair
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