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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for entry = 50035270   
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
Tubulin


(Bos taurus)
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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180n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding constant at colchicine site of bovine brain tubulin


Bioorg Med Chem Lett 12: 465-9 (2002)


Article DOI: 10.1016/s0960-894x(01)00759-4
BindingDB Entry DOI: 10.7270/Q2PC32W7
More data for this
Ligand-Target Pair
Tubulin


(Bos taurus)
BDBM50109343
PNG
(1-Methyl-5-[(S)-5-(3,4,5-trimethoxy-phenyl)-4,5-di...)
Show SMILES COc1cc(cc(OC)c1OC)[C@H]1CN=C(O1)c1ccc2n(C)ccc2c1
Show InChI InChI=1S/C21H22N2O4/c1-23-8-7-13-9-14(5-6-16(13)23)21-22-12-19(27-21)15-10-17(24-2)20(26-4)18(11-15)25-3/h5-11,19H,12H2,1-4H3/t19-/m1/s1
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630n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding constant at colchicine site of bovine brain tubulin


Bioorg Med Chem Lett 12: 465-9 (2002)


Article DOI: 10.1016/s0960-894x(01)00759-4
BindingDB Entry DOI: 10.7270/Q2PC32W7
More data for this
Ligand-Target Pair
Tubulin


(Bos taurus)
BDBM50014846
PNG
((S)-N-(5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-...)
Show SMILES COc1cc2CC[C@H](NC(C)=O)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC
Show InChI InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1
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780n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding constant at colchicine site of bovine brain tubulin


Bioorg Med Chem Lett 12: 465-9 (2002)


Article DOI: 10.1016/s0960-894x(01)00759-4
BindingDB Entry DOI: 10.7270/Q2PC32W7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tubulin


(Bos taurus)
BDBM50109342
PNG
(1-Methyl-5-[(R)-5-(3,4,5-trimethoxy-phenyl)-4,5-di...)
Show SMILES COc1cc(cc(OC)c1OC)[C@@H]1CN=C(O1)c1ccc2n(C)ccc2c1
Show InChI InChI=1S/C21H22N2O4/c1-23-8-7-13-9-14(5-6-16(13)23)21-22-12-19(27-21)15-10-17(24-2)20(26-4)18(11-15)25-3/h5-11,19H,12H2,1-4H3/t19-/m0/s1
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3.69E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding constant at colchicine site of bovine brain tubulin


Bioorg Med Chem Lett 12: 465-9 (2002)


Article DOI: 10.1016/s0960-894x(01)00759-4
BindingDB Entry DOI: 10.7270/Q2PC32W7
More data for this
Ligand-Target Pair
Tubulin


(Bos taurus)
BDBM50012278
PNG
((2ALPHA,2''BETA,3BETA,4ALPHA,5BETA)-VINCALEUKOBLAS...)
Show SMILES CC[C@]1(O)C[C@@H]2CN(C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC
Show InChI InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38+,39+,42-,43+,44+,45-,46-/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding constant at colchicine site of bovine brain tubulin


Bioorg Med Chem Lett 12: 465-9 (2002)


Article DOI: 10.1016/s0960-894x(01)00759-4
BindingDB Entry DOI: 10.7270/Q2PC32W7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tubulin


(Bos taurus)
BDBM50109351
PNG
(1-[5-(4-Amino-3-methyl-phenyl)-2-(3,4,5-trimethoxy...)
Show SMILES COc1cc(cc(OC)c1OC)C1OC(=NN1C(C)=O)c1ccc(N)c(C)c1
Show InChI InChI=1S/C20H23N3O5/c1-11-8-13(6-7-15(11)21)19-22-23(12(2)24)20(28-19)14-9-16(25-3)18(27-5)17(10-14)26-4/h6-10,20H,21H2,1-5H3
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PubMed
n/an/a 3.40E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Activity towards binding at colchicine site of bovine brain tubulin


Bioorg Med Chem Lett 12: 465-9 (2002)


Article DOI: 10.1016/s0960-894x(01)00759-4
BindingDB Entry DOI: 10.7270/Q2PC32W7
More data for this
Ligand-Target Pair