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Compile Data Set for Download or QSAR

Found 43 hits from Arizona State University   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Protein kinase C alpha type


(Homo sapiens (human))
BDBM50292348
PNG
(CHEMBL501262 | bryostatin 10)
Show SMILES COC(=O)\C=C1\C[C@H]2C[C@]3(O)O[C@@H](C[C@H](OC(=O)C(C)(C)C)C3(C)C)C[C@@H](O)CC(=O)O[C@H](C[C@@H]3C\C(C[C@@](O)(O3)C(C)(C)\C=C\[C@@H](C1)O2)=C/C(=O)OC)[C@@H](C)O
Show InChI InChI=1S/C42H64O15/c1-24(43)32-20-29-15-26(17-35(46)52-10)22-41(49,56-29)39(5,6)12-11-28-13-25(16-34(45)51-9)14-31(53-28)23-42(50)40(7,8)33(55-37(48)38(2,3)4)21-30(57-42)18-27(44)19-36(47)54-32/h11-12,16-17,24,27-33,43-44,49-50H,13-15,18-23H2,1-10H3/b12-11+,25-16+,26-17+/t24-,27-,28+,29+,30-,31+,32-,33+,41-,42+/m1/s1
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1.60n/an/an/an/an/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Displacement of [3H]PDBu form PKCalpha


J Nat Prod 59: 286-9 (1997)


Article DOI: 10.1021/np960100b
BindingDB Entry DOI: 10.7270/Q2FQ9WNK
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (human))
BDBM50292349
PNG
(CHEMBL505767 | bryostatin 18)
Show SMILES COC(=O)\C=C1\C[C@H]2C[C@]3(O)O[C@@H](C[C@H](OC(=O)C(C)(C)C)C3(C)C)C[C@@H](O)CC(=O)O[C@H](C[C@@H]3C\C(C[C@@](O)(O3)C(C)(C)\C=C\[C@@H](C1)O2)=C\C(=O)OC)[C@@H](C)O
Show InChI InChI=1S/C42H64O15/c1-24(43)32-20-29-15-26(17-35(46)52-10)22-41(49,56-29)39(5,6)12-11-28-13-25(16-34(45)51-9)14-31(53-28)23-42(50)40(7,8)33(55-37(48)38(2,3)4)21-30(57-42)18-27(44)19-36(47)54-32/h11-12,16-17,24,27-33,43-44,49-50H,13-15,18-23H2,1-10H3/b12-11+,25-16+,26-17-/t24-,27-,28+,29+,30-,31+,32-,33+,41-,42+/m1/s1
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4.80n/an/an/an/an/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Displacement of [3H]PDBu form PKCalpha


J Nat Prod 59: 286-9 (1997)


Article DOI: 10.1021/np960100b
BindingDB Entry DOI: 10.7270/Q2FQ9WNK
More data for this
Ligand-Target Pair
RXR alpha/PPAR gamma


(Homo sapiens)
BDBM50299277
PNG
(2-Fluoro-4-(1-(1,2,3,4-tetrahydro-1,1,4,4,6-pentam...)
Show SMILES Cc1cc2c(cc1Cc1ccc(C(O)=O)c(F)c1)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C23H27FO2/c1-14-10-18-19(23(4,5)9-8-22(18,2)3)13-16(14)11-15-6-7-17(21(25)26)20(24)12-15/h6-7,10,12-13H,8-9,11H2,1-5H3,(H,25,26)
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12n/an/an/an/an/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Displacement of [3H]-9-cis-retinoic acid form human RXRalpha expressed in human Caco2 cells after 16 hrs


J Med Chem 52: 5950-66 (2009)


Article DOI: 10.1021/jm900496b
BindingDB Entry DOI: 10.7270/Q2Q81D41
More data for this
Ligand-Target Pair
RXR alpha/PPAR gamma


(Homo sapiens)
BDBM50032675
PNG
(4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaph...)
Show SMILES Cc1cc2c(cc1C(=C)c1ccc(cc1)C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)
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21n/an/an/an/an/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Displacement of [3H]-9-cis-retinoic acid form human RXRalpha expressed in human Caco2 cells after 16 hrs


J Med Chem 52: 5950-66 (2009)


Article DOI: 10.1021/jm900496b
BindingDB Entry DOI: 10.7270/Q2Q81D41
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
RXR alpha/PPAR gamma


(Homo sapiens)
BDBM50299279
PNG
(4-(1-(1,2,3,4-Tetrahydro-1,1,4,4,6-pentamethylnaph...)
Show SMILES Cc1cc2c(cc1Cc1ccc(C(O)=O)c(c1)[N+]([O-])=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C23H27NO4/c1-14-10-18-19(23(4,5)9-8-22(18,2)3)13-16(14)11-15-6-7-17(21(25)26)20(12-15)24(27)28/h6-7,10,12-13H,8-9,11H2,1-5H3,(H,25,26)
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81n/an/an/an/an/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Displacement of [3H]-9-cis-retinoic acid form human RXRalpha expressed in human Caco2 cells after 16 hrs


J Med Chem 52: 5950-66 (2009)


Article DOI: 10.1021/jm900496b
BindingDB Entry DOI: 10.7270/Q2Q81D41
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (human))
BDBM50292351
PNG
(CHEMBL509516 | bryostatin 16)
Show SMILES COC(=O)\C=C1\C[C@H]2C[C@]3(O)O[C@@H](C[C@H](OC(=O)C(C)(C)C)C3(C)C)C[C@@H](O)CC(=O)O[C@H](C[C@@H]3C\C(=C/C(=O)OC)C=C(O3)C(C)(C)\C=C\[C@@H](C1)O2)[C@@H](C)O
Show InChI InChI=1S/C42H62O14/c1-24(43)32-21-29-14-26(18-36(46)51-10)16-33(53-29)40(5,6)12-11-28-13-25(17-35(45)50-9)15-31(52-28)23-42(49)41(7,8)34(55-38(48)39(2,3)4)22-30(56-42)19-27(44)20-37(47)54-32/h11-12,16-18,24,27-32,34,43-44,49H,13-15,19-23H2,1-10H3/b12-11+,25-17+,26-18+/t24-,27-,28+,29+,30-,31+,32-,34+,42+/m1/s1
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118n/an/an/an/an/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Displacement of [3H]PDBu form PKCalpha


J Nat Prod 59: 286-9 (1997)


Article DOI: 10.1021/np960100b
BindingDB Entry DOI: 10.7270/Q2FQ9WNK
More data for this
Ligand-Target Pair
RXR alpha/PPAR gamma


(Homo sapiens)
BDBM50299278
PNG
(3-Fluoro-4-(1-(1,2,3,4-tetrahydro-1,1,4,4,6-pentam...)
Show SMILES Cc1cc2c(cc1Cc1ccc(cc1F)C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C23H27FO2/c1-14-10-18-19(23(4,5)9-8-22(18,2)3)12-17(14)11-15-6-7-16(21(25)26)13-20(15)24/h6-7,10,12-13H,8-9,11H2,1-5H3,(H,25,26)
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161n/an/an/an/an/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Displacement of [3H]-9-cis-retinoic acid form human RXRalpha expressed in human Caco2 cells after 16 hrs


J Med Chem 52: 5950-66 (2009)


Article DOI: 10.1021/jm900496b
BindingDB Entry DOI: 10.7270/Q2Q81D41
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (human))
BDBM50292350
PNG
(CHEMBL452391 | bryostatin 17 | delta 19,20-bryosta...)
Show SMILES COC(=O)\C=C1\C[C@H]2C[C@]3(O)O[C@@H](C[C@H](OC(=O)C(C)(C)C)C3(C)C)C[C@@H](O)CC(=O)O[C@H](C[C@@H]3C\C(=C\C(=O)OC)C=C(O3)C(C)(C)\C=C\[C@@H](C1)O2)[C@@H](C)O
Show InChI InChI=1S/C42H62O14/c1-24(43)32-21-29-14-26(18-36(46)51-10)16-33(53-29)40(5,6)12-11-28-13-25(17-35(45)50-9)15-31(52-28)23-42(49)41(7,8)34(55-38(48)39(2,3)4)22-30(56-42)19-27(44)20-37(47)54-32/h11-12,16-18,24,27-32,34,43-44,49H,13-15,19-23H2,1-10H3/b12-11+,25-17+,26-18-/t24-,27-,28+,29+,30-,31+,32-,34+,42+/m1/s1
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188n/an/an/an/an/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Displacement of [3H]PDBu form PKCalpha


J Nat Prod 59: 286-9 (1997)


Article DOI: 10.1021/np960100b
BindingDB Entry DOI: 10.7270/Q2FQ9WNK
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (human))
BDBM93008
PNG
(Substituted Quinazolin-4(3H)-one, 15)
Show SMILES Nc1ccc(O)c2c1nc[nH]c2=O
Show InChI InChI=1S/C8H7N3O2/c9-4-1-2-5(12)6-7(4)10-3-11-8(6)13/h1-3,12H,9H2,(H,10,11,13)
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1.31E+5n/an/an/an/an/an/an/an/a



Arizona State University



Assay Description
PNPase activity (guanosine to guanine and ribose 1-phosphate) was followed by measuring the decrease in absorbance at 268nm.


Biochemistry 30: 8480-7 (1991)


Article DOI: 10.1021/bi00098a028
BindingDB Entry DOI: 10.7270/Q2C53JGS
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (human))
BDBM93004
PNG
(Substituted Quinazolin-4(3H)-one, 11)
Show SMILES Oc1ccc(O)c2c1nc[nH]c2=O
Show InChI InChI=1S/C8H6N2O3/c11-4-1-2-5(12)7-6(4)8(13)10-3-9-7/h1-3,11-12H,(H,9,10,13)
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1.42E+5n/an/an/an/an/an/an/an/a



Arizona State University



Assay Description
PNPase activity (guanosine to guanine and ribose 1-phosphate) was followed by measuring the decrease in absorbance at 268nm.


Biochemistry 30: 8480-7 (1991)


Article DOI: 10.1021/bi00098a028
BindingDB Entry DOI: 10.7270/Q2C53JGS
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (human))
BDBM93003
PNG
(Substituted Quinazolin-4(3H)-one, 9)
Show SMILES Nc1cccc2nc[nH]c(=O)c12
Show InChI InChI=1S/C8H7N3O/c9-5-2-1-3-6-7(5)8(12)11-4-10-6/h1-4H,9H2,(H,10,11,12)
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3.37E+5n/an/an/an/an/an/an/an/a



Arizona State University



Assay Description
PNPase activity (guanosine to guanine and ribose 1-phosphate) was followed by measuring the decrease in absorbance at 268nm.


Biochemistry 30: 8480-7 (1991)


Article DOI: 10.1021/bi00098a028
BindingDB Entry DOI: 10.7270/Q2C53JGS
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (human))
BDBM93006
PNG
(Substituted Quinazolin-4(3H)-one, 13)
Show SMILES Oc1cccc2nc[nH]c(=O)c12
Show InChI InChI=1S/C8H6N2O2/c11-6-3-1-2-5-7(6)8(12)10-4-9-5/h1-4,11H,(H,9,10,12)
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5.76E+5n/an/an/an/an/an/an/an/a



Arizona State University



Assay Description
PNPase activity (guanosine to guanine and ribose 1-phosphate) was followed by measuring the decrease in absorbance at 268nm.


Biochemistry 30: 8480-7 (1991)


Article DOI: 10.1021/bi00098a028
BindingDB Entry DOI: 10.7270/Q2C53JGS
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (human))
BDBM93007
PNG
(Substituted Quinazolin-4(3H)-one, 14)
Show SMILES Oc1cccc2c1nc[nH]c2=O
Show InChI InChI=1S/C8H6N2O2/c11-6-3-1-2-5-7(6)9-4-10-8(5)12/h1-4,11H,(H,9,10,12)
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5.93E+5n/an/an/an/an/an/an/an/a



Arizona State University



Assay Description
PNPase activity (guanosine to guanine and ribose 1-phosphate) was followed by measuring the decrease in absorbance at 268nm.


Biochemistry 30: 8480-7 (1991)


Article DOI: 10.1021/bi00098a028
BindingDB Entry DOI: 10.7270/Q2C53JGS
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (human))
BDBM93005
PNG
(Substituted Quinazolin-4(3H)-one, 12)
Show SMILES Cc1cc(O)c2nc[nH]c(=O)c2c1
Show InChI InChI=1S/C9H8N2O2/c1-5-2-6-8(7(12)3-5)10-4-11-9(6)13/h2-4,12H,1H3,(H,10,11,13)
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6.18E+5n/an/an/an/an/an/an/an/a



Arizona State University



Assay Description
PNPase activity (guanosine to guanine and ribose 1-phosphate) was followed by measuring the decrease in absorbance at 268nm.


Biochemistry 30: 8480-7 (1991)


Article DOI: 10.1021/bi00098a028
BindingDB Entry DOI: 10.7270/Q2C53JGS
More data for this
Ligand-Target Pair
Tubulin


(Sus scrofa (Pig))
BDBM50090045
PNG
((2,3-Dihydroxy-4-methoxy-phenyl)-(3,4,5-trimethoxy...)
Show SMILES COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)c(O)c1O
Show InChI InChI=1S/C17H18O7/c1-21-11-6-5-10(15(19)16(11)20)14(18)9-7-12(22-2)17(24-4)13(8-9)23-3/h5-8,19-20H,1-4H3
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n/an/a 820n/an/an/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Inhibition of tubulin polymerization


J Med Chem 43: 2731-7 (2000)


Article DOI: 10.1021/jm000045a
BindingDB Entry DOI: 10.7270/Q2SX6CFQ
More data for this
Ligand-Target Pair
Tubulin


(Sus scrofa (Pig))
BDBM50005480
PNG
((-)-combretastatin | (Z)-3'-hydroxy-3,4,4',5-tetra...)
Show SMILES COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1O
Show InChI InChI=1S/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3/b6-5-
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n/an/a 1.00E+3n/an/an/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Inhibition of tubulin polymerization


J Med Chem 43: 2731-7 (2000)


Article DOI: 10.1021/jm000045a
BindingDB Entry DOI: 10.7270/Q2SX6CFQ
More data for this
Ligand-Target Pair
Tubulin


(Sus scrofa (Pig))
BDBM50090044
PNG
((Z)-2',3'-dihydroxy-3,4,4',5-tetramethoxystilbene ...)
Show SMILES COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)c(O)c1O
Show InChI InChI=1S/C18H20O6/c1-21-13-8-7-12(16(19)17(13)20)6-5-11-9-14(22-2)18(24-4)15(10-11)23-3/h5-10,19-20H,1-4H3/b6-5-
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n/an/a 1.10E+3n/an/an/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Inhibition of tubulin polymerization


J Med Chem 43: 2731-7 (2000)


Article DOI: 10.1021/jm000045a
BindingDB Entry DOI: 10.7270/Q2SX6CFQ
More data for this
Ligand-Target Pair
Tubulin beta-1 chain


(Homo sapiens)
BDBM50168445
PNG
(5-[(Z)-2-(3-Bromo-4-methoxy-phenyl)-vinyl]-1,2,3-t...)
Show SMILES COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1Br
Show InChI InChI=1S/C18H19BrO4/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11H,1-4H3/b6-5-
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n/an/a 1.10E+3n/an/an/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Inhibition of tubulin polymerization upon incubation for 20 min at 30 degree C


J Med Chem 48: 4087-99 (2005)


Article DOI: 10.1021/jm0205797
BindingDB Entry DOI: 10.7270/Q23B60XC
More data for this
Ligand-Target Pair
Tubulin beta-1 chain


(Homo sapiens)
BDBM50005480
PNG
((-)-combretastatin | (Z)-3'-hydroxy-3,4,4',5-tetra...)
Show SMILES COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1O
Show InChI InChI=1S/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3/b6-5-
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n/an/a 1.20E+3n/an/an/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Inhibition of tubulin polymerization upon incubation for 20 min at 30 degree C


J Med Chem 48: 4087-99 (2005)


Article DOI: 10.1021/jm0205797
BindingDB Entry DOI: 10.7270/Q23B60XC
More data for this
Ligand-Target Pair
Tubulin beta-1 chain


(Homo sapiens)
BDBM50168443
PNG
((Z)-1-(3',4',5'-trimethoxyphenyl)-2-(3''-nitro-4''...)
Show SMILES COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1[N+]([O-])=O
Show InChI InChI=1S/C18H19NO6/c1-22-15-8-7-12(9-14(15)19(20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3/h5-11H,1-4H3/b6-5-
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n/an/a 2.60E+3n/an/an/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Inhibition of tubulin polymerization upon incubation for 20 min at 30 degree C


J Med Chem 48: 4087-99 (2005)


Article DOI: 10.1021/jm0205797
BindingDB Entry DOI: 10.7270/Q23B60XC
More data for this
Ligand-Target Pair
Tubulin beta-1 chain


(Homo sapiens)
BDBM50168446
PNG
(2-{2-Methoxy-5-[(Z)-2-(3,4,5-trimethoxy-phenyl)-vi...)
Show SMILES COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1OCCO
Show InChI InChI=1S/C20H24O6/c1-22-16-8-7-14(11-17(16)26-10-9-21)5-6-15-12-18(23-2)20(25-4)19(13-15)24-3/h5-8,11-13,21H,9-10H2,1-4H3/b6-5-
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n/an/a 2.80E+3n/an/an/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Inhibition of tubulin polymerization upon incubation for 20 min at 30 degree C


J Med Chem 48: 4087-99 (2005)


Article DOI: 10.1021/jm0205797
BindingDB Entry DOI: 10.7270/Q23B60XC
More data for this
Ligand-Target Pair
Tubulin beta-1 chain


(Homo sapiens)
BDBM50168457
PNG
(3-{2-Methoxy-5-[(Z)-2-(3,4,5-trimethoxy-phenyl)-vi...)
Show SMILES COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1OCCCO
Show InChI InChI=1S/C21H26O6/c1-23-17-9-8-15(12-18(17)27-11-5-10-22)6-7-16-13-19(24-2)21(26-4)20(14-16)25-3/h6-9,12-14,22H,5,10-11H2,1-4H3/b7-6-
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n/an/a 6.50E+3n/an/an/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Inhibition of tubulin polymerization upon incubation for 20 min at 30 degree C


J Med Chem 48: 4087-99 (2005)


Article DOI: 10.1021/jm0205797
BindingDB Entry DOI: 10.7270/Q23B60XC
More data for this
Ligand-Target Pair
Tubulin beta-1 chain


(Homo sapiens)
BDBM50168447
PNG
(1-(2-{2-Methoxy-5-[(Z)-2-(3,4,5-trimethoxy-phenyl)...)
Show SMILES COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1OCCn1ccnc1
Show InChI InChI=1S/C23H26N2O5/c1-26-19-8-7-17(13-20(19)30-12-11-25-10-9-24-16-25)5-6-18-14-21(27-2)23(29-4)22(15-18)28-3/h5-10,13-16H,11-12H2,1-4H3/b6-5-
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n/an/a 7.60E+3n/an/an/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Inhibition of tubulin polymerization upon incubation for 20 min at 30 degree C


J Med Chem 48: 4087-99 (2005)


Article DOI: 10.1021/jm0205797
BindingDB Entry DOI: 10.7270/Q23B60XC
More data for this
Ligand-Target Pair
Tubulin beta-1 chain


(Homo sapiens)
BDBM50168454
PNG
((E)-4-(3-hydroxy-4-methoxystyryl)-2,6-dimethoxyphe...)
Show SMILES COc1ccc(\C=C\c2cc(OC)c(O)c(OC)c2)cc1O
Show InChI InChI=1S/C17H18O5/c1-20-14-7-6-11(8-13(14)18)4-5-12-9-15(21-2)17(19)16(10-12)22-3/h4-10,18-19H,1-3H3/b5-4+
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n/an/a 1.40E+4n/an/an/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Inhibition of tubulin polymerization upon incubation for 20 min at 30 degree C


J Med Chem 48: 4087-99 (2005)


Article DOI: 10.1021/jm0205797
BindingDB Entry DOI: 10.7270/Q23B60XC
More data for this
Ligand-Target Pair
Tubulin beta-1 chain


(Homo sapiens)
BDBM50168453
PNG
(1-(2-{2-Methoxy-5-[(Z)-2-(3,4,5-trimethoxy-phenyl)...)
Show SMILES COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1OCCn1cccc1
Show InChI InChI=1S/C24H27NO5/c1-26-20-10-9-18(15-21(20)30-14-13-25-11-5-6-12-25)7-8-19-16-22(27-2)24(29-4)23(17-19)28-3/h5-12,15-17H,13-14H2,1-4H3/b8-7-
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n/an/a 2.00E+4n/an/an/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Inhibition of tubulin polymerization upon incubation for 20 min at 30 degree C


J Med Chem 48: 4087-99 (2005)


Article DOI: 10.1021/jm0205797
BindingDB Entry DOI: 10.7270/Q23B60XC
More data for this
Ligand-Target Pair
Tubulin beta-1 chain


(Homo sapiens)
BDBM50168452
PNG
(5-[(E)-2-(3-Bromo-4-methoxy-phenyl)-vinyl]-1,2,3-t...)
Show SMILES COc1ccc(\C=C\c2cc(OC)c(OC)c(OC)c2)cc1Br
Show InChI InChI=1S/C18H19BrO4/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11H,1-4H3/b6-5+
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n/an/a 3.10E+4n/an/an/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Inhibition of tubulin polymerization upon incubation for 20 min at 30 degree C


J Med Chem 48: 4087-99 (2005)


Article DOI: 10.1021/jm0205797
BindingDB Entry DOI: 10.7270/Q23B60XC
More data for this
Ligand-Target Pair
Tubulin beta-1 chain


(Homo sapiens)
BDBM50009561
PNG
((E)-5-(3,4,5-trimethoxystyryl)-2-methoxyphenol | 2...)
Show SMILES COc1ccc(\C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
Show InChI InChI=1S/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3/b6-5+
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n/an/a 3.30E+4n/an/an/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Inhibition of tubulin polymerization upon incubation for 20 min at 30 degree C


J Med Chem 48: 4087-99 (2005)


Article DOI: 10.1021/jm0205797
BindingDB Entry DOI: 10.7270/Q23B60XC
More data for this
Ligand-Target Pair
Tubulin beta-1 chain


(Homo sapiens)
BDBM50168451
PNG
(5-{(Z)-2-[3-(2-Chloro-ethoxy)-4-methoxy-phenyl]-vi...)
Show SMILES COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1OCCCl
Show InChI InChI=1S/C20H23ClO5/c1-22-16-8-7-14(11-17(16)26-10-9-21)5-6-15-12-18(23-2)20(25-4)19(13-15)24-3/h5-8,11-13H,9-10H2,1-4H3/b6-5-
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n/an/a>4.00E+4n/an/an/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Inhibition of tubulin polymerization upon incubation for 20 min at 30 degree C


J Med Chem 48: 4087-99 (2005)


Article DOI: 10.1021/jm0205797
BindingDB Entry DOI: 10.7270/Q23B60XC
More data for this
Ligand-Target Pair
Tubulin beta-1 chain


(Homo sapiens)
BDBM50168450
PNG
(1-(2-{2-Methoxy-5-[(Z)-2-(3,4,5-trimethoxy-phenyl)...)
Show SMILES COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1OCCN1CCCCC1
Show InChI InChI=1S/C25H33NO5/c1-27-21-11-10-19(16-22(21)31-15-14-26-12-6-5-7-13-26)8-9-20-17-23(28-2)25(30-4)24(18-20)29-3/h8-11,16-18H,5-7,12-15H2,1-4H3/b9-8-
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n/an/a>4.00E+4n/an/an/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Inhibition of tubulin polymerization upon incubation for 20 min at 30 degree C


J Med Chem 48: 4087-99 (2005)


Article DOI: 10.1021/jm0205797
BindingDB Entry DOI: 10.7270/Q23B60XC
More data for this
Ligand-Target Pair
Tubulin beta-1 chain


(Homo sapiens)
BDBM50168449
PNG
(CHEMBL535375 | Diethyl-(2-{2-methoxy-5-[(Z)-2-(3,4...)
Show SMILES CCN(CC)CCOc1cc(\C=C/c2cc(OC)c(OC)c(OC)c2)ccc1OC
Show InChI InChI=1S/C24H33NO5/c1-7-25(8-2)13-14-30-21-15-18(11-12-20(21)26-3)9-10-19-16-22(27-4)24(29-6)23(17-19)28-5/h9-12,15-17H,7-8,13-14H2,1-6H3/b10-9-
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n/an/a>4.00E+4n/an/an/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Inhibition of tubulin polymerization upon incubation for 20 min at 30 degree C


J Med Chem 48: 4087-99 (2005)


Article DOI: 10.1021/jm0205797
BindingDB Entry DOI: 10.7270/Q23B60XC
More data for this
Ligand-Target Pair
Tubulin beta-1 chain


(Homo sapiens)
BDBM50168448
PNG
((2-{2-Methoxy-5-[(Z)-2-(3,4,5-trimethoxy-phenyl)-v...)
Show SMILES COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1OCCN(C)C
Show InChI InChI=1S/C22H29NO5/c1-23(2)11-12-28-19-13-16(9-10-18(19)24-3)7-8-17-14-20(25-4)22(27-6)21(15-17)26-5/h7-10,13-15H,11-12H2,1-6H3/b8-7-
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n/an/a>4.00E+4n/an/an/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Inhibition of tubulin polymerization upon incubation for 20 min at 30 degree C


J Med Chem 48: 4087-99 (2005)


Article DOI: 10.1021/jm0205797
BindingDB Entry DOI: 10.7270/Q23B60XC
More data for this
Ligand-Target Pair
Tubulin beta-1 chain


(Homo sapiens)
BDBM50168444
PNG
(4-(2-{2-Methoxy-5-[(Z)-2-(3,4,5-trimethoxy-phenyl)...)
Show SMILES COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1OCCN1CCOCC1
Show InChI InChI=1S/C24H31NO6/c1-26-20-8-7-18(15-21(20)31-14-11-25-9-12-30-13-10-25)5-6-19-16-22(27-2)24(29-4)23(17-19)28-3/h5-8,15-17H,9-14H2,1-4H3/b6-5-
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n/an/a>4.00E+4n/an/an/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Inhibition of tubulin polymerization upon incubation for 20 min at 30 degree C


J Med Chem 48: 4087-99 (2005)


Article DOI: 10.1021/jm0205797
BindingDB Entry DOI: 10.7270/Q23B60XC
More data for this
Ligand-Target Pair
Tubulin


(Sus scrofa (Pig))
BDBM50064259
PNG
(CHEMBL289351 | Combretastatin A4 phosphate | Di-So...)
Show SMILES COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1OP([O-])([O-])=O
Show InChI InChI=1S/C18H21O8P/c1-22-14-8-7-12(9-15(14)26-27(19,20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3/h5-11H,1-4H3,(H2,19,20,21)/p-2/b6-5-
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n/an/a>4.00E+4n/an/an/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Inhibition of tubulin polymerization


J Med Chem 43: 2731-7 (2000)


Article DOI: 10.1021/jm000045a
BindingDB Entry DOI: 10.7270/Q2SX6CFQ
More data for this
Ligand-Target Pair
Tubulin


(Sus scrofa (Pig))
BDBM50090046
PNG
(CHEMBL329267 | Phosphoric acid mono-[3-methoxy-2-p...)
Show SMILES COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)c(OP([O-])([O-])=O)c1OP([O-])([O-])=O
Show InChI InChI=1S/C17H20O13P2/c1-25-11-6-5-10(15(29-31(19,20)21)17(11)30-32(22,23)24)14(18)9-7-12(26-2)16(28-4)13(8-9)27-3/h5-8H,1-4H3,(H2,19,20,21)(H2,22,23,24)/p-4
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n/an/a>4.00E+4n/an/an/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Inhibition of tubulin polymerization


J Med Chem 43: 2731-7 (2000)


Article DOI: 10.1021/jm000045a
BindingDB Entry DOI: 10.7270/Q2SX6CFQ
More data for this
Ligand-Target Pair
Tubulin beta-1 chain


(Homo sapiens)
BDBM50168459
PNG
(CHEMBL195691 | Methanesulfonic acid 2-{2-methoxy-5...)
Show SMILES COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1OCCOS(C)(=O)=O
Show InChI InChI=1S/C21H26O8S/c1-24-17-9-8-15(12-18(17)28-10-11-29-30(5,22)23)6-7-16-13-19(25-2)21(27-4)20(14-16)26-3/h6-9,12-14H,10-11H2,1-5H3/b7-6-
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n/an/a>4.00E+4n/an/an/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Inhibition of tubulin polymerization upon incubation for 20 min at 30 degree C


J Med Chem 48: 4087-99 (2005)


Article DOI: 10.1021/jm0205797
BindingDB Entry DOI: 10.7270/Q23B60XC
More data for this
Ligand-Target Pair
Tubulin beta-1 chain


(Homo sapiens)
BDBM50168456
PNG
(Bis-(2-chloro-ethyl)-carbamic acid 2-methoxy-5-[(Z...)
Show SMILES COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1OC(=O)N(CCCl)CCCl
Show InChI InChI=1S/C23H27Cl2NO6/c1-28-18-8-7-16(13-19(18)32-23(27)26(11-9-24)12-10-25)5-6-17-14-20(29-2)22(31-4)21(15-17)30-3/h5-8,13-15H,9-12H2,1-4H3/b6-5-
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n/an/a>4.00E+4n/an/an/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Inhibition of tubulin polymerization upon incubation for 20 min at 30 degree C


J Med Chem 48: 4087-99 (2005)


Article DOI: 10.1021/jm0205797
BindingDB Entry DOI: 10.7270/Q23B60XC
More data for this
Ligand-Target Pair
Tubulin beta-1 chain


(Homo sapiens)
BDBM50168458
PNG
(1-(2-{2-Methoxy-5-[(Z)-2-(3,4,5-trimethoxy-phenyl)...)
Show SMILES COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1OCCN1CCN(C)CC1
Show InChI InChI=1S/C25H34N2O5/c1-26-10-12-27(13-11-26)14-15-32-22-16-19(8-9-21(22)28-2)6-7-20-17-23(29-3)25(31-5)24(18-20)30-4/h6-9,16-18H,10-15H2,1-5H3/b7-6-
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n/an/a>4.00E+4n/an/an/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Inhibition of tubulin polymerization upon incubation for 20 min at 30 degree C


J Med Chem 48: 4087-99 (2005)


Article DOI: 10.1021/jm0205797
BindingDB Entry DOI: 10.7270/Q23B60XC
More data for this
Ligand-Target Pair
Tubulin beta-1 chain


(Homo sapiens)
BDBM50168455
PNG
(1-(2-{2-Methoxy-5-[(Z)-2-(3,4,5-trimethoxy-phenyl)...)
Show SMILES COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1OCCN1CCCC1
Show InChI InChI=1S/C24H31NO5/c1-26-20-10-9-18(15-21(20)30-14-13-25-11-5-6-12-25)7-8-19-16-22(27-2)24(29-4)23(17-19)28-3/h7-10,15-17H,5-6,11-14H2,1-4H3/b8-7-
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n/an/a>4.00E+4n/an/an/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Inhibition of tubulin polymerization upon incubation for 20 min at 30 degree C


J Med Chem 48: 4087-99 (2005)


Article DOI: 10.1021/jm0205797
BindingDB Entry DOI: 10.7270/Q23B60XC
More data for this
Ligand-Target Pair
RXR alpha/PPAR gamma


(Homo sapiens)
BDBM50032675
PNG
(4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaph...)
Show SMILES Cc1cc2c(cc1C(=C)c1ccc(cc1)C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)
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n/an/an/an/a 52n/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant Gal4-tagged RXRalpha expressed in human Caco2 cells assessed as receptor homodimerization after 24 hrs by mamma...


J Med Chem 52: 5950-66 (2009)


Article DOI: 10.1021/jm900496b
BindingDB Entry DOI: 10.7270/Q2Q81D41
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
RXR alpha/PPAR gamma


(Homo sapiens)
BDBM50299279
PNG
(4-(1-(1,2,3,4-Tetrahydro-1,1,4,4,6-pentamethylnaph...)
Show SMILES Cc1cc2c(cc1Cc1ccc(C(O)=O)c(c1)[N+]([O-])=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C23H27NO4/c1-14-10-18-19(23(4,5)9-8-22(18,2)3)13-16(14)11-15-6-7-17(21(25)26)20(12-15)24(27)28/h6-7,10,12-13H,8-9,11H2,1-5H3,(H,25,26)
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n/an/an/an/a 200n/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant Gal4-tagged RXRalpha expressed in human Caco2 cells assessed as receptor homodimerization after 24 hrs by mamma...


J Med Chem 52: 5950-66 (2009)


Article DOI: 10.1021/jm900496b
BindingDB Entry DOI: 10.7270/Q2Q81D41
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50067040
PNG
(((E,E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-1,6-hept...)
Show SMILES COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O
Show InChI InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3
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n/an/an/an/a 2.00E+4n/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Agonist activity at human VDR expressed in human HCT116 cells co-expressing VDRE assessed as XDR3 transcriptional activity after 24 hrs by luciferase...


Bioorg Med Chem 21: 693-702 (2013)


Article DOI: 10.1016/j.bmc.2012.11.033
BindingDB Entry DOI: 10.7270/Q2VQ340D
More data for this
Ligand-Target Pair
RXR alpha/PPAR gamma


(Homo sapiens)
BDBM50299278
PNG
(3-Fluoro-4-(1-(1,2,3,4-tetrahydro-1,1,4,4,6-pentam...)
Show SMILES Cc1cc2c(cc1Cc1ccc(cc1F)C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C23H27FO2/c1-14-10-18-19(23(4,5)9-8-22(18,2)3)12-17(14)11-15-6-7-16(21(25)26)13-20(15)24/h6-7,10,12-13H,8-9,11H2,1-5H3,(H,25,26)
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n/an/an/an/a 420n/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant Gal4-tagged RXRalpha expressed in human Caco2 cells assessed as receptor homodimerization after 24 hrs by mamma...


J Med Chem 52: 5950-66 (2009)


Article DOI: 10.1021/jm900496b
BindingDB Entry DOI: 10.7270/Q2Q81D41
More data for this
Ligand-Target Pair
RXR alpha/PPAR gamma


(Homo sapiens)
BDBM50299277
PNG
(2-Fluoro-4-(1-(1,2,3,4-tetrahydro-1,1,4,4,6-pentam...)
Show SMILES Cc1cc2c(cc1Cc1ccc(C(O)=O)c(F)c1)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C23H27FO2/c1-14-10-18-19(23(4,5)9-8-22(18,2)3)13-16(14)11-15-6-7-17(21(25)26)20(24)12-15/h6-7,10,12-13H,8-9,11H2,1-5H3,(H,25,26)
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PubMed
n/an/an/an/a 43n/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant Gal4-tagged RXRalpha expressed in human Caco2 cells assessed as receptor homodimerization after 24 hrs by mamma...


J Med Chem 52: 5950-66 (2009)


Article DOI: 10.1021/jm900496b
BindingDB Entry DOI: 10.7270/Q2Q81D41
More data for this
Ligand-Target Pair