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Compile Data Set for Download or QSAR

Found 153 hits with Last Name = 'kinghorn' and Initial = 'ad'   
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
Cyclooxygenase


(Homo sapiens (Human))
BDBM50057527
PNG
(4-(5-(4-chlorophenyl)-3-(trifluoromethyl)-1H-pyraz...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C16H11ClF3N3O2S/c17-11-3-1-10(2-4-11)14-9-15(16(18,19)20)22-23(14)12-5-7-13(8-6-12)26(21,24)25/h1-9H,(H2,21,24,25)
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n/an/a 0.450n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of COX2


J Nat Prod 65: 163-9 (2002)


BindingDB Entry DOI: 10.7270/Q2J38TGV
More data for this
Ligand-Target Pair
Nuclear factor NF-kappa-B


(Homo sapiens (Human))
BDBM50196926
PNG
(CHEMBL438139 | Rocaglamide | US10085988, Compound ...)
Show SMILES COc1ccc(cc1)[C@@]12Oc3cc(OC)cc(OC)c3[C@]1(O)[C@H](O)[C@@H]([C@H]2c1ccccc1)C(=O)N(C)C |r|
Show InChI InChI=1S/C29H31NO7/c1-30(2)27(32)23-24(17-9-7-6-8-10-17)29(18-11-13-19(34-3)14-12-18)28(33,26(23)31)25-21(36-5)15-20(35-4)16-22(25)37-29/h6-16,23-24,26,31,33H,1-5H3/t23-,24-,26-,28+,29+/m1/s1
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n/an/a 75n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of NFkappa p65 in nuclear extract of human HeLa cells assessed as blockade of NFkappa p65 binding to biotinylated-consesus sequence by ELI...


J Nat Prod 74: 1117-25 (2011)


Article DOI: 10.1021/np200051j
BindingDB Entry DOI: 10.7270/Q20C4W31
More data for this
Ligand-Target Pair
Nuclear factor NF-kappa-B (NF-kB)


(Homo sapiens (Human))
BDBM50196926
PNG
(CHEMBL438139 | Rocaglamide | US10085988, Compound ...)
Show SMILES COc1ccc(cc1)[C@@]12Oc3cc(OC)cc(OC)c3[C@]1(O)[C@H](O)[C@@H]([C@H]2c1ccccc1)C(=O)N(C)C |r|
Show InChI InChI=1S/C29H31NO7/c1-30(2)27(32)23-24(17-9-7-6-8-10-17)29(18-11-13-19(34-3)14-12-18)28(33,26(23)31)25-21(36-5)15-20(35-4)16-22(25)37-29/h6-16,23-24,26,31,33H,1-5H3/t23-,24-,26-,28+,29+/m1/s1
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n/an/a 75n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of NFkappa p50 isolated from nuclear extract of human HeLa cells assessed as blockade of binding to biotinylated consesus sequence by chem...


J Nat Prod 73: 949-55 (2010)


Article DOI: 10.1021/np1002065
BindingDB Entry DOI: 10.7270/Q28S4QWW
More data for this
Ligand-Target Pair
Nuclear factor NF-kappa-B


(Homo sapiens (Human))
BDBM50196926
PNG
(CHEMBL438139 | Rocaglamide | US10085988, Compound ...)
Show SMILES COc1ccc(cc1)[C@@]12Oc3cc(OC)cc(OC)c3[C@]1(O)[C@H](O)[C@@H]([C@H]2c1ccccc1)C(=O)N(C)C |r|
Show InChI InChI=1S/C29H31NO7/c1-30(2)27(32)23-24(17-9-7-6-8-10-17)29(18-11-13-19(34-3)14-12-18)28(33,26(23)31)25-21(36-5)15-20(35-4)16-22(25)37-29/h6-16,23-24,26,31,33H,1-5H3/t23-,24-,26-,28+,29+/m1/s1
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n/an/a 80n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of nuclear factor NF-kappa-B p65 subunit after 1 hr by ELISA


J Nat Prod 72: 2028-31 (2009)


Article DOI: 10.1021/np900517h
BindingDB Entry DOI: 10.7270/Q2R49QWK
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50251002
PNG
((2S)-2',4'-dihydroxy-2' '-(1-hydroxy-1-methylethyl...)
Show SMILES CC(C)(O)C1Cc2c(O1)ccc1C(=O)C[C@H](Oc21)c1ccc(O)cc1O |r|
Show InChI InChI=1S/C20H20O6/c1-20(2,24)18-8-13-16(25-18)6-5-12-15(23)9-17(26-19(12)13)11-4-3-10(21)7-14(11)22/h3-7,17-18,21-22,24H,8-9H2,1-2H3/t17-,18?/m0/s1
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n/an/a 100n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of aromatase from human placental microsomes


J Nat Prod 64: 1286-93 (2001)


BindingDB Entry DOI: 10.7270/Q2RB74C4
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50251003
PNG
(CHEMBL457679 | cid_5318585 | isolicoflavonol)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1cc(ccc1-[#8])-c1oc2cc(-[#8])cc(-[#8])c2c(=O)c1-[#8]
Show InChI InChI=1S/C20H18O6/c1-10(2)3-4-11-7-12(5-6-14(11)22)20-19(25)18(24)17-15(23)8-13(21)9-16(17)26-20/h3,5-9,21-23,25H,4H2,1-2H3
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University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of aromatase from human placental microsomes


J Nat Prod 64: 1286-93 (2001)


BindingDB Entry DOI: 10.7270/Q2RB74C4
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase, cytosolic 1


(Rattus norvegicus)
BDBM50292380
PNG
(10'-D-glucopyranosyl-1,8,1',8'-tetrahydroxy-3,3'-b...)
Show SMILES OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)C1(c2ccc3C(=O)c4cc(CO)cc(O)c4C(=O)c3c2O)c2cccc(O)c2C(=O)c2c(O)cc(CO)cc12 |r|
Show InChI InChI=1S/C36H30O14/c37-10-13-6-16-24(21(41)8-13)31(46)25-15(28(16)43)4-5-18(29(25)44)36(35-34(49)33(48)30(45)23(12-39)50-35)17-2-1-3-20(40)26(17)32(47)27-19(36)7-14(11-38)9-22(27)42/h1-9,23,30,33-35,37-42,44-45,48-49H,10-12H2/t23-,30-,33+,34-,35?,36?/m1/s1
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n/an/a 160n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Sprague-Dawley rat cytosolic aldehyde dehydrogenase


J Nat Prod 60: 1180-1182 (1997)


Article DOI: 10.1021/np9703104
BindingDB Entry DOI: 10.7270/Q2DR2VHR
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase


(Rattus norvegicus)
BDBM50292380
PNG
(10'-D-glucopyranosyl-1,8,1',8'-tetrahydroxy-3,3'-b...)
Show SMILES OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)C1(c2ccc3C(=O)c4cc(CO)cc(O)c4C(=O)c3c2O)c2cccc(O)c2C(=O)c2c(O)cc(CO)cc12 |r|
Show InChI InChI=1S/C36H30O14/c37-10-13-6-16-24(21(41)8-13)31(46)25-15(28(16)43)4-5-18(29(25)44)36(35-34(49)33(48)30(45)23(12-39)50-35)17-2-1-3-20(40)26(17)32(47)27-19(36)7-14(11-38)9-22(27)42/h1-9,23,30,33-35,37-42,44-45,48-49H,10-12H2/t23-,30-,33+,34-,35?,36?/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of Sprague-Dawley rat mitochondrial aldehyde dehydrogenase


J Nat Prod 60: 1180-1182 (1997)


Article DOI: 10.1021/np9703104
BindingDB Entry DOI: 10.7270/Q2DR2VHR
More data for this
Ligand-Target Pair
Anti-estrogen binding site (AEBS)


(Homo sapiens (Human))
BDBM50412080
PNG
(CHEMBL342394)
Show SMILES CO[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)N(C)C |r,c:20|
Show InChI InChI=1S/C24H41NO/c1-16(25(4)5)20-9-10-21-19-8-7-17-15-18(26-6)11-13-23(17,2)22(19)12-14-24(20,21)3/h7,16,18-22H,8-15H2,1-6H3/t16-,18-,19-,20+,21-,22-,23-,24+/m0/s1
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n/an/a 400n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]tamoxifen from antiestrogen binding site in Sprague-Dawley rat liver by liquid scintillation counting


J Nat Prod 61: 1257-62 (1998)


Article DOI: 10.1021/np980162x
BindingDB Entry DOI: 10.7270/Q2B27WJ0
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50251004
PNG
((2S)-abyssinone II | CHEMBL457680)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1cc(ccc1-[#8])-[#6]-1-[#6]-[#6](=O)-c2c(-[#8])cc(-[#8])cc2-[#8]-1
Show InChI InChI=1S/C20H20O5/c1-11(2)3-4-12-7-13(5-6-15(12)22)18-10-17(24)20-16(23)8-14(21)9-19(20)25-18/h3,5-9,18,21-23H,4,10H2,1-2H3
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n/an/a 400n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of aromatase from human placental microsomes


J Nat Prod 64: 1286-93 (2001)


BindingDB Entry DOI: 10.7270/Q2RB74C4
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50269597
PNG
(3-(2,3-dihydroxy-3-methylbutyl)resveratrol | CHEMB...)
Show SMILES CC(C)(O)[C@H](O)Cc1cc(\C=C\c2cc(O)cc(O)c2)ccc1O |r|
Show InChI InChI=1S/C19H22O5/c1-19(2,24)18(23)10-14-7-12(5-6-17(14)22)3-4-13-8-15(20)11-16(21)9-13/h3-9,11,18,20-24H,10H2,1-2H3/b4-3+/t18-/m1/s1
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University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of COX1


J Nat Prod 65: 163-9 (2002)


BindingDB Entry DOI: 10.7270/Q2J38TGV
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50250915
PNG
(CHEMBL512578 | moracin M)
Show SMILES Oc1ccc2cc(oc2c1)-c1cc(O)cc(O)c1
Show InChI InChI=1S/C14H10O4/c15-10-2-1-8-5-13(18-14(8)7-10)9-3-11(16)6-12(17)4-9/h1-7,15-17H
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n/an/a 500n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of COX1


J Nat Prod 65: 163-9 (2002)


BindingDB Entry DOI: 10.7270/Q2J38TGV
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50250979
PNG
(3'-[gamma-hydroxymethyl-(E)-gamma-methylallyl]-2,4...)
Show SMILES C\C(COC(=O)\C=C\c1ccc(O)cc1)=C/Cc1c(O)ccc(C(=O)\C=C\c2ccc(O)cc2O)c1O
Show InChI InChI=1S/C29H26O8/c1-18(17-37-28(35)15-5-19-3-8-21(30)9-4-19)2-11-23-26(33)14-12-24(29(23)36)25(32)13-7-20-6-10-22(31)16-27(20)34/h2-10,12-16,30-31,33-34,36H,11,17H2,1H3/b13-7+,15-5+,18-2+
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n/an/a 500n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of aromatase from human placental microsomes


J Nat Prod 64: 1286-93 (2001)


BindingDB Entry DOI: 10.7270/Q2RB74C4
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase, cytosolic 1


(Rattus norvegicus)
BDBM50292380
PNG
(10'-D-glucopyranosyl-1,8,1',8'-tetrahydroxy-3,3'-b...)
Show SMILES OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)C1(c2ccc3C(=O)c4cc(CO)cc(O)c4C(=O)c3c2O)c2cccc(O)c2C(=O)c2c(O)cc(CO)cc12 |r|
Show InChI InChI=1S/C36H30O14/c37-10-13-6-16-24(21(41)8-13)31(46)25-15(28(16)43)4-5-18(29(25)44)36(35-34(49)33(48)30(45)23(12-39)50-35)17-2-1-3-20(40)26(17)32(47)27-19(36)7-14(11-38)9-22(27)42/h1-9,23,30,33-35,37-42,44-45,48-49H,10-12H2/t23-,30-,33+,34-,35?,36?/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of Sprague-Dawley rat cytosolic aldehyde dehydrogenase


J Nat Prod 60: 1180-1182 (1997)


Article DOI: 10.1021/np9703104
BindingDB Entry DOI: 10.7270/Q2DR2VHR
More data for this
Ligand-Target Pair
Anti-estrogen binding site (AEBS)


(Homo sapiens (Human))
BDBM50412082
PNG
(CHEMBL455316)
Show SMILES C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@@H](OC(C)=O)C(NC(=O)c5ccccc5)=CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C |r,c:25|
Show InChI InChI=1S/C32H46N2O3/c1-20(34(5)6)24-14-15-25-23-12-13-27-29(37-21(2)35)28(33-30(36)22-10-8-7-9-11-22)17-19-32(27,4)26(23)16-18-31(24,25)3/h7-11,17,20,23-27,29H,12-16,18-19H2,1-6H3,(H,33,36)/t20-,23-,24+,25-,26-,27-,29+,31+,32+/m0/s1
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University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]tamoxifen from antiestrogen binding site in Sprague-Dawley rat liver by liquid scintillation counting


J Nat Prod 61: 1257-62 (1998)


Article DOI: 10.1021/np980162x
BindingDB Entry DOI: 10.7270/Q2B27WJ0
More data for this
Ligand-Target Pair
Anti-estrogen binding site (AEBS)


(Homo sapiens (Human))
BDBM50412077
PNG
((+)-PACHYSAMINE B)
Show SMILES [#6]-[#6@@H](-[#6@H]1-[#6]-[#6]-[#6@H]2-[#6@@H]-3-[#6]-[#6]-[#6@H]4-[#6]-[#6@@H](-[#6]-[#6][C@]4([#6])[#6@H]-3-[#6]-[#6][C@]12[#6])-[#7](-[#6])-[#6](=O)\[#6]=[#6](\[#6])-[#6])-[#7](-[#6])-[#6] |r|
Show InChI InChI=1S/C29H50N2O/c1-19(2)17-27(32)31(8)22-13-15-28(4)21(18-22)9-10-23-25-12-11-24(20(3)30(6)7)29(25,5)16-14-26(23)28/h17,20-26H,9-16,18H2,1-8H3/t20-,21-,22+,23-,24+,25-,26-,28-,29+/m0/s1
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University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]tamoxifen from antiestrogen binding site in Sprague-Dawley rat liver by liquid scintillation counting


J Nat Prod 61: 1257-62 (1998)


Article DOI: 10.1021/np980162x
BindingDB Entry DOI: 10.7270/Q2B27WJ0
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50269596
PNG
(3-(gamma,gamma-dimethylallyl)resveratrol | CHEMBL4...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1cc(\[#6]=[#6]\c2cc(-[#8])cc(-[#8])c2)ccc1-[#8]
Show InChI InChI=1S/C19H20O3/c1-13(2)3-7-16-9-14(6-8-19(16)22)4-5-15-10-17(20)12-18(21)11-15/h3-6,8-12,20-22H,7H2,1-2H3/b5-4+
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University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of COX1


J Nat Prod 65: 163-9 (2002)


BindingDB Entry DOI: 10.7270/Q2J38TGV
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase


(Rattus norvegicus)
BDBM50292380
PNG
(10'-D-glucopyranosyl-1,8,1',8'-tetrahydroxy-3,3'-b...)
Show SMILES OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)C1(c2ccc3C(=O)c4cc(CO)cc(O)c4C(=O)c3c2O)c2cccc(O)c2C(=O)c2c(O)cc(CO)cc12 |r|
Show InChI InChI=1S/C36H30O14/c37-10-13-6-16-24(21(41)8-13)31(46)25-15(28(16)43)4-5-18(29(25)44)36(35-34(49)33(48)30(45)23(12-39)50-35)17-2-1-3-20(40)26(17)32(47)27-19(36)7-14(11-38)9-22(27)42/h1-9,23,30,33-35,37-42,44-45,48-49H,10-12H2/t23-,30-,33+,34-,35?,36?/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of Sprague-Dawley rat mitochondrial aldehyde dehydrogenase


J Nat Prod 60: 1180-1182 (1997)


Article DOI: 10.1021/np9703104
BindingDB Entry DOI: 10.7270/Q2DR2VHR
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM23926
PNG
((E)-resveratrol | 5-[(E)-2-(4-hydroxyphenyl)etheny...)
Show SMILES Oc1ccc(\C=C\c2cc(O)cc(O)c2)cc1
Show InChI InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
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n/an/a 1.10E+3n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of COX1


J Nat Prod 65: 163-9 (2002)


BindingDB Entry DOI: 10.7270/Q2J38TGV
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM23926
PNG
((E)-resveratrol | 5-[(E)-2-(4-hydroxyphenyl)etheny...)
Show SMILES Oc1ccc(\C=C\c2cc(O)cc(O)c2)cc1
Show InChI InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
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n/an/a 1.30E+3n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of COX2


J Nat Prod 65: 163-9 (2002)


BindingDB Entry DOI: 10.7270/Q2J38TGV
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50108046
PNG
((oxyresveratrol)4-[(E)-2-(3,5-dihydroxyphenyl)viny...)
Show SMILES Oc1ccc(\C=C\c2cc(O)cc(O)c2)c(O)c1
Show InChI InChI=1S/C14H12O4/c15-11-4-3-10(14(18)8-11)2-1-9-5-12(16)7-13(17)6-9/h1-8,15-18H/b2-1+
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n/an/a 1.40E+3n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of COX1


J Nat Prod 65: 163-9 (2002)


BindingDB Entry DOI: 10.7270/Q2J38TGV
More data for this
Ligand-Target Pair
Taste receptor type 2 member 31


(Homo sapiens (Human))
BDBM50384791
PNG
(CHEMBL490162)
Show SMILES COc1cc(ccc1OC(=O)C(C)C)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1 |r|
Show InChI InChI=1S/C20H20O7/c1-10(2)20(24)27-15-5-4-11(6-17(15)25-3)16-9-14(23)19-13(22)7-12(21)8-18(19)26-16/h4-8,10,16,21-22H,9H2,1-3H3/t16-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of human TAS2R31 receptor expressed in HEK293T cells overexpressing chimeric G-protein alpha-subunit


J Nat Prod 74: 1539-55 (2011)


Article DOI: 10.1021/np200391c
BindingDB Entry DOI: 10.7270/Q28K7B4J
More data for this
Ligand-Target Pair
Nuclear factor NF-kappa-B


(Homo sapiens (Human))
BDBM50317857
PNG
(Artorigidin A | CHEMBL1094756)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1c(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c2oc-3c(-[#6]-[#6@H](-[#6](-[#6])=[#6])-c4c(-[#8])c(-[#8])cc(-[#8])c-34)c(=O)c2c1-[#8] |r|
Show InChI InChI=1S/C30H32O7/c1-13(2)7-9-16-25(33)17(10-8-14(3)4)29-24(26(16)34)27(35)19-11-18(15(5)6)22-23(30(19)37-29)20(31)12-21(32)28(22)36/h7-8,12,18,31-34,36H,5,9-11H2,1-4,6H3/t18-/m1/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of NFkappa p65 isolated from nuclear extract of human HeLa cells assessed as blockade of binding to biotinylated consesus sequence by chem...


J Nat Prod 73: 949-55 (2010)


Article DOI: 10.1021/np1002065
BindingDB Entry DOI: 10.7270/Q28S4QWW
More data for this
Ligand-Target Pair
Nuclear factor NF-kappa-B (NF-kB)


(Homo sapiens (Human))
BDBM50196926
PNG
(CHEMBL438139 | Rocaglamide | US10085988, Compound ...)
Show SMILES COc1ccc(cc1)[C@@]12Oc3cc(OC)cc(OC)c3[C@]1(O)[C@H](O)[C@@H]([C@H]2c1ccccc1)C(=O)N(C)C |r|
Show InChI InChI=1S/C29H31NO7/c1-30(2)27(32)23-24(17-9-7-6-8-10-17)29(18-11-13-19(34-3)14-12-18)28(33,26(23)31)25-21(36-5)15-20(35-4)16-22(25)37-29/h6-16,23-24,26,31,33H,1-5H3/t23-,24-,26-,28+,29+/m1/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of p50 after 1 hr by ELISA


J Nat Prod 72: 2028-31 (2009)


Article DOI: 10.1021/np900517h
BindingDB Entry DOI: 10.7270/Q2R49QWK
More data for this
Ligand-Target Pair
DNA polymerase beta


(Homo sapiens (Human))
BDBM50292441
PNG
(1beta-hydroxyaleuritolic acid 3-p-hydroxybenzoate ...)
Show SMILES CC1(C)CC[C@@]2(CC=C3[C@]4(C)CC[C@H]5C(C)(C)[C@H](C[C@@H](O)[C@]5(C)[C@H]4CC[C@@]3(C)[C@H]2C1)OC(=O)c1ccc(O)cc1)C(O)=O |r,t:7|
Show InChI InChI=1S/C37H52O6/c1-32(2)18-19-37(31(41)42)17-14-25-34(5)15-12-24-33(3,4)29(43-30(40)22-8-10-23(38)11-9-22)20-28(39)36(24,7)26(34)13-16-35(25,6)27(37)21-32/h8-11,14,24,26-29,38-39H,12-13,15-21H2,1-7H3,(H,41,42)/t24-,26-,27+,28+,29-,34-,35+,36-,37+/m0/s1
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n/an/a 2.20E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of DNA polymerase beta


J Nat Prod 58: 1024-1031 (1995)


Article DOI: 10.1021/np50121a006
BindingDB Entry DOI: 10.7270/Q2639PR2
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50251005
PNG
((2S)-5,7,2',4'-tetrahydroxyflavanone | (S)-2-(2,4-...)
Show SMILES Oc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)c(O)c1 |r|
Show InChI InChI=1S/C15H12O6/c16-7-1-2-9(10(18)3-7)13-6-12(20)15-11(19)4-8(17)5-14(15)21-13/h1-5,13,16-19H,6H2/t13-/m0/s1
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n/an/a 2.20E+3n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of aromatase from human placental microsomes


J Nat Prod 64: 1286-93 (2001)


BindingDB Entry DOI: 10.7270/Q2RB74C4
More data for this
Ligand-Target Pair
Nuclear factor NF-kappa-B (NF-kB)


(Homo sapiens (Human))
BDBM50317859
PNG
(CHEMBL1099162 | artobiloxanthone)
Show SMILES CC(=C)[C@H]1Cc2c(O)c3c(oc2-c2c(O)cc(O)c(O)c12)c1C=CC(C)(C)Oc1cc3=O |r,c:25|
Show InChI InChI=1S/C25H22O7/c1-10(2)12-7-13-21(29)20-15(27)9-17-11(5-6-25(3,4)32-17)23(20)31-24(13)19-14(26)8-16(28)22(30)18(12)19/h5-6,8-9,12,26,28-30H,1,7H2,2-4H3/t12-/m1/s1
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n/an/a 2.30E+3n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of NFkappa p50 isolated from nuclear extract of human HeLa cells assessed as blockade of binding to biotinylated consesus sequence by chem...


J Nat Prod 73: 949-55 (2010)


Article DOI: 10.1021/np1002065
BindingDB Entry DOI: 10.7270/Q28S4QWW
More data for this
Ligand-Target Pair
Taste receptor type 2 member 31


(Homo sapiens (Human))
BDBM50384790
PNG
(CHEMBL210692)
Show SMILES COc1cc2O[C@@H](CC(=O)c2c(O)c1OC)c1ccc(O)cc1
Show InChI InChI=1S/C17H16O6/c1-21-14-8-13-15(16(20)17(14)22-2)11(19)7-12(23-13)9-3-5-10(18)6-4-9/h3-6,8,12,18,20H,7H2,1-2H3/t12-/m0/s1
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n/an/a 2.50E+3n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of human TAS2R31 receptor expressed in HEK293T cells overexpressing chimeric G-protein alpha-subunit


J Nat Prod 74: 1539-55 (2011)


Article DOI: 10.1021/np200391c
BindingDB Entry DOI: 10.7270/Q28K7B4J
More data for this
Ligand-Target Pair
Anti-estrogen binding site (AEBS)


(Homo sapiens (Human))
BDBM50412076
PNG
(CHEMBL457817)
Show SMILES CC(C)[C@@H]1CN(C1=O)C1=CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC[C@H]2C1=O)[C@H](C)N(C)C |r,t:9|
Show InChI InChI=1S/C29H46N2O2/c1-17(2)20-16-31(27(20)33)25-13-15-29(5)23-12-14-28(4)21(18(3)30(6)7)10-11-22(28)19(23)8-9-24(29)26(25)32/h13,17-24H,8-12,14-16H2,1-7H3/t18-,19-,20-,21+,22-,23-,24-,28+,29+/m0/s1
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n/an/a 2.80E+3n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]tamoxifen from antiestrogen binding site in Sprague-Dawley rat liver by liquid scintillation counting


J Nat Prod 61: 1257-62 (1998)


Article DOI: 10.1021/np980162x
BindingDB Entry DOI: 10.7270/Q2B27WJ0
More data for this
Ligand-Target Pair
Nuclear factor NF-kappa-B


(Homo sapiens (Human))
BDBM50346334
PNG
(1,3,7-trihydroxy-2,4-diisoprenylxanthone | CHEMBL1...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1c(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c2oc3ccc(-[#8])cc3c(=O)c2c1-[#8]
Show InChI InChI=1S/C23H24O5/c1-12(2)5-8-15-20(25)16(9-6-13(3)4)23-19(21(15)26)22(27)17-11-14(24)7-10-18(17)28-23/h5-7,10-11,24-26H,8-9H2,1-4H3
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n/an/a 2.90E+3n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of NFkappa p65 in nuclear extract of human HeLa cells assessed as blockade of NFkappa p65 binding to biotinylated-consesus sequence by ELI...


J Nat Prod 74: 1117-25 (2011)


Article DOI: 10.1021/np200051j
BindingDB Entry DOI: 10.7270/Q20C4W31
More data for this
Ligand-Target Pair
Nuclear factor NF-kappa-B


(Homo sapiens (Human))
BDBM50250510
PNG
(CHEMBL462879 | GARCINONE D)
Show SMILES [#6]-[#8]-c1c(-[#8])cc2oc3cc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])c3c(=O)c2c1-[#6]-[#6]C([#6])([#6])[#8]
Show InChI InChI=1S/C24H28O7/c1-12(2)6-7-13-15(25)10-18-20(21(13)27)22(28)19-14(8-9-24(3,4)29)23(30-5)16(26)11-17(19)31-18/h6,10-11,25-27,29H,7-9H2,1-5H3
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n/an/a 3.20E+3n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of nuclear factor NF-kappa-B p65 subunit after 1 hr by ELISA


J Nat Prod 72: 2028-31 (2009)


Article DOI: 10.1021/np900517h
BindingDB Entry DOI: 10.7270/Q2R49QWK
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50251006
PNG
((2S)-Euchrenone a7 | CHEMBL457686)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1c(-[#8])ccc2-[#6](=O)-[#6]-[#6@H](-[#8]-c12)-c1ccc(-[#8])cc1-[#8] |r|
Show InChI InChI=1S/C20H20O5/c1-11(2)3-5-14-16(22)8-7-15-18(24)10-19(25-20(14)15)13-6-4-12(21)9-17(13)23/h3-4,6-9,19,21-23H,5,10H2,1-2H3/t19-/m0/s1
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n/an/a 3.40E+3n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of aromatase from human placental microsomes


J Nat Prod 64: 1286-93 (2001)


BindingDB Entry DOI: 10.7270/Q2RB74C4
More data for this
Ligand-Target Pair
Anti-estrogen binding site (AEBS)


(Homo sapiens (Human))
BDBM50412083
PNG
(CHEMBL458033)
Show SMILES CC(C)[C@@H]1CN(C1=O)C1=CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@H](O)[C@@H]4[C@H](C)N(C)C)[C@@H]3CC[C@H]2C1=O |r,t:9|
Show InChI InChI=1S/C29H46N2O3/c1-16(2)19-15-31(27(19)34)23-11-13-28(4)20-10-12-29(5)22(18(20)8-9-21(28)26(23)33)14-24(32)25(29)17(3)30(6)7/h11,16-22,24-25,32H,8-10,12-15H2,1-7H3/t17-,18+,19-,20-,21-,22-,24-,25-,28+,29-/m0/s1
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n/an/a 3.50E+3n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]tamoxifen from antiestrogen binding site in Sprague-Dawley rat liver by liquid scintillation counting


J Nat Prod 61: 1257-62 (1998)


Article DOI: 10.1021/np980162x
BindingDB Entry DOI: 10.7270/Q2B27WJ0
More data for this
Ligand-Target Pair
Taste receptor type 2 member 31


(Homo sapiens (Human))
BDBM50312648
PNG
((2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-d...)
Show SMILES COc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccc(O)cc1 |r|
Show InChI InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1
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n/an/a 3.60E+3n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of human TAS2R31 receptor expressed in HEK293T cells overexpressing chimeric G-protein alpha-subunit


J Nat Prod 74: 1539-55 (2011)


Article DOI: 10.1021/np200391c
BindingDB Entry DOI: 10.7270/Q28K7B4J
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50259651
PNG
(CHEMBL518935 | resveratrol (E)-dehydrodimer | resv...)
Show SMILES Oc1ccc(cc1)[C@H]1Oc2ccc(\C=C\c3cc(O)cc(O)c3)cc2[C@@H]1c1cc(O)cc(O)c1 |r|
Show InChI InChI=1S/C28H22O6/c29-20-6-4-18(5-7-20)28-27(19-12-23(32)15-24(33)13-19)25-11-16(3-8-26(25)34-28)1-2-17-9-21(30)14-22(31)10-17/h1-15,27-33H/b2-1+/t27-,28+/m0/s1
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n/an/a 3.70E+3n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of COX2


J Nat Prod 64: 136-8 (2001)


BindingDB Entry DOI: 10.7270/Q2NK3DT7
More data for this
Ligand-Target Pair
Nuclear factor NF-kappa-B


(Homo sapiens (Human))
BDBM50317859
PNG
(CHEMBL1099162 | artobiloxanthone)
Show SMILES CC(=C)[C@H]1Cc2c(O)c3c(oc2-c2c(O)cc(O)c(O)c12)c1C=CC(C)(C)Oc1cc3=O |r,c:25|
Show InChI InChI=1S/C25H22O7/c1-10(2)12-7-13-21(29)20-15(27)9-17-11(5-6-25(3,4)32-17)23(20)31-24(13)19-14(26)8-16(28)22(30)18(12)19/h5-6,8-9,12,26,28-30H,1,7H2,2-4H3/t12-/m1/s1
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n/an/a 3.70E+3n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of NFkappa p65 isolated from nuclear extract of human HeLa cells assessed as blockade of binding to biotinylated consesus sequence by chem...


J Nat Prod 73: 949-55 (2010)


Article DOI: 10.1021/np1002065
BindingDB Entry DOI: 10.7270/Q28S4QWW
More data for this
Ligand-Target Pair
Nuclear factor NF-kappa-B


(Homo sapiens (Human))
BDBM50196926
PNG
(CHEMBL438139 | Rocaglamide | US10085988, Compound ...)
Show SMILES COc1ccc(cc1)[C@@]12Oc3cc(OC)cc(OC)c3[C@]1(O)[C@H](O)[C@@H]([C@H]2c1ccccc1)C(=O)N(C)C |r|
Show InChI InChI=1S/C29H31NO7/c1-30(2)27(32)23-24(17-9-7-6-8-10-17)29(18-11-13-19(34-3)14-12-18)28(33,26(23)31)25-21(36-5)15-20(35-4)16-22(25)37-29/h6-16,23-24,26,31,33H,1-5H3/t23-,24-,26-,28+,29+/m1/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of NFkappa p65 isolated from nuclear extract of human HeLa cells assessed as blockade of binding to biotinylated consesus sequence by chem...


J Nat Prod 73: 949-55 (2010)


Article DOI: 10.1021/np1002065
BindingDB Entry DOI: 10.7270/Q28S4QWW
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50269599
PNG
(5-(gamma,gamma-dimethylallyl)-oxyresveratrol | CHE...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1cc(\[#6]=[#6]\c2cc(-[#8])cc(-[#8])c2)c(-[#8])cc1-[#8]
Show InChI InChI=1S/C19H20O4/c1-12(2)3-5-14-9-15(19(23)11-18(14)22)6-4-13-7-16(20)10-17(21)8-13/h3-4,6-11,20-23H,5H2,1-2H3/b6-4+
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n/an/a 4.10E+3n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of COX1


J Nat Prod 65: 163-9 (2002)


BindingDB Entry DOI: 10.7270/Q2J38TGV
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50259651
PNG
(CHEMBL518935 | resveratrol (E)-dehydrodimer | resv...)
Show SMILES Oc1ccc(cc1)[C@H]1Oc2ccc(\C=C\c3cc(O)cc(O)c3)cc2[C@@H]1c1cc(O)cc(O)c1 |r|
Show InChI InChI=1S/C28H22O6/c29-20-6-4-18(5-7-20)28-27(19-12-23(32)15-24(33)13-19)25-11-16(3-8-26(25)34-28)1-2-17-9-21(30)14-22(31)10-17/h1-15,27-33H/b2-1+/t27-,28+/m0/s1
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n/an/a 4.30E+3n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of COX1


J Nat Prod 64: 136-8 (2001)


BindingDB Entry DOI: 10.7270/Q2NK3DT7
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50251013
PNG
(2,4,2',4'-tetrahydroxy-3'-prenylchalcone | CHEMBL4...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1c(-[#8])ccc(-[#6](=O)\[#6]=[#6]\c2ccc(-[#8])cc2-[#8])c1-[#8]
Show InChI InChI=1S/C20H20O5/c1-12(2)3-7-15-18(23)10-8-16(20(15)25)17(22)9-5-13-4-6-14(21)11-19(13)24/h3-6,8-11,21,23-25H,7H2,1-2H3/b9-5+
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n/an/a 4.60E+3n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of aromatase from human placental microsomes


J Nat Prod 64: 1286-93 (2001)


BindingDB Entry DOI: 10.7270/Q2RB74C4
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50100939
PNG
(3-[(2S,3S,3aR,4aS,6aR,7R,9aS,9bS)-7-((R)-1,5-Dimet...)
Show SMILES [#6]-[#6@H](-[#6]-[#6]\[#6]=[#6](\[#6])-[#6])-[#6@H]1-[#6]-[#6][C@@]2([#6])[#6@@H]3-[#6]-[#6@H](-[#8])-[#6@@H](-[#6]=[#6])[C@@]4([#6]-[#6]-[#6](-[#8])=O)[#6][C@@]34[#6]-[#6][C@]12[#6]
Show InChI InChI=1S/C29H46O3/c1-7-21-23(30)17-24-27(6)13-11-22(20(4)10-8-9-19(2)3)26(27,5)15-16-29(24)18-28(21,29)14-12-25(31)32/h7,9,20-24,30H,1,8,10-18H2,2-6H3,(H,31,32)/t20-,21-,22-,23+,24+,26-,27+,28-,29+/m1/s1
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n/an/a 4.70E+3n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibitory concentration against Prostaglandin G/H synthase 2


Bioorg Med Chem Lett 11: 1565-8 (2001)


BindingDB Entry DOI: 10.7270/Q2862FQQ
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50269598
PNG
(3-(gamma,gamma-dimethylpropenyl)moracinM | CHEMBL4...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1c(-[#8])ccc2cc(oc12)-c1cc(-[#8])cc(-[#8])c1
Show InChI InChI=1S/C19H18O4/c1-11(2)3-5-16-17(22)6-4-12-9-18(23-19(12)16)13-7-14(20)10-15(21)8-13/h3-4,6-10,20-22H,5H2,1-2H3
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n/an/a 4.90E+3n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of COX1


J Nat Prod 65: 163-9 (2002)


BindingDB Entry DOI: 10.7270/Q2J38TGV
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50241453
PNG
(1,3,6,7-tetrahydroxy-2,8-bis(3-methylbut-2-enyl)-9...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1c(-[#8])cc2oc3cc(-[#8])c(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c3c(=O)c2c1-[#8]
Show InChI InChI=1S/C23H24O6/c1-11(2)5-7-13-15(24)9-18-20(22(13)27)23(28)19-14(8-6-12(3)4)21(26)16(25)10-17(19)29-18/h5-6,9-10,24-27H,7-8H2,1-4H3
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n/an/a 4.97E+3n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of aromatase overexpressed in human SKBR3 cells


J Nat Prod 71: 1161-6 (2008)


Article DOI: 10.1021/np8000255
BindingDB Entry DOI: 10.7270/Q21R6Q9H
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50250510
PNG
(CHEMBL462879 | GARCINONE D)
Show SMILES [#6]-[#8]-c1c(-[#8])cc2oc3cc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])c3c(=O)c2c1-[#6]-[#6]C([#6])([#6])[#8]
Show InChI InChI=1S/C24H28O7/c1-12(2)6-7-13-15(25)10-18-20(21(13)27)22(28)19-14(8-9-24(3,4)29)23(30-5)16(26)11-17(19)31-18/h6,10-11,25-27,29H,7-9H2,1-5H3
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n/an/a 5.20E+3n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of aromatase in human placental microsomes


J Nat Prod 71: 1161-6 (2008)


Article DOI: 10.1021/np8000255
BindingDB Entry DOI: 10.7270/Q21R6Q9H
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50269812
PNG
(CHEMBL503412 | resveratrol (E)-dehydrodimer 11-O-b...)
Show SMILES OC[C@H]1O[C@@H](Oc2cc(O)cc(c2)[C@@H]2[C@H](Oc3ccc(\C=C\c4cc(O)cc(O)c4)cc23)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C34H32O11/c35-16-28-30(40)31(41)32(42)34(45-28)43-25-13-20(12-24(39)15-25)29-26-11-17(1-2-18-9-22(37)14-23(38)10-18)3-8-27(26)44-33(29)19-4-6-21(36)7-5-19/h1-15,28-42H,16H2/b2-1+/t28-,29+,30-,31+,32-,33-,34-/m1/s1
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n/an/a 5.20E+3n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of COX1


J Nat Prod 64: 136-8 (2001)


BindingDB Entry DOI: 10.7270/Q2NK3DT7
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase


(Rattus norvegicus)
BDBM50172756
PNG
(Benzyl-methyl-prop-2-ynyl-amine | CHEMBL673 | Euto...)
Show SMILES CN(CC#C)Cc1ccccc1
Show InChI InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3
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n/an/a 5.60E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Sprague-Dawley rat mitochondrial aldehyde dehydrogenase


J Nat Prod 60: 1180-1182 (1997)


Article DOI: 10.1021/np9703104
BindingDB Entry DOI: 10.7270/Q2DR2VHR
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50269605
PNG
(CHEMBL465194 | steppogenin)
Show SMILES Oc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)c(O)c1
Show InChI InChI=1S/C15H12O6/c16-7-1-2-9(10(18)3-7)13-6-12(20)15-11(19)4-8(17)5-14(15)21-13/h1-5,13,16-19H,6H2
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n/an/a 5.90E+3n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of COX1


J Nat Prod 65: 163-9 (2002)


BindingDB Entry DOI: 10.7270/Q2J38TGV
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase, cytosolic 1


(Rattus norvegicus)
BDBM50085551
PNG
(1,8-Dihydroxy-3-hydroxymethyl-anthraquinone | 1,8-...)
Show SMILES OCc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1
Show InChI InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2
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n/an/a 6.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Sprague-Dawley rat cytosolic aldehyde dehydrogenase


J Nat Prod 60: 1180-1182 (1997)


Article DOI: 10.1021/np9703104
BindingDB Entry DOI: 10.7270/Q2DR2VHR
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM9460
PNG
(3-(4-aminophenyl)-3-ethyl-piperidine-2,6-dione | 3...)
Show SMILES CCC1(CCC(=O)NC1=O)c1ccc(N)cc1
Show InChI InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)
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n/an/a 6.40E+3n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of aromatase from human placental microsomes


J Nat Prod 64: 1286-93 (2001)


BindingDB Entry DOI: 10.7270/Q2RB74C4
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50240892
PNG
((-)-epiafzelechin | (2R,3R)-2-(4-Hydroxy-phenyl)-c...)
Show SMILES O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1 |r|
Show InChI InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-6,13,15-19H,7H2/t13-,15-/m1/s1
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n/an/a 6.40E+3n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of COX1


J Nat Prod 65: 163-9 (2002)


BindingDB Entry DOI: 10.7270/Q2J38TGV
More data for this
Ligand-Target Pair
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