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Compile Data Set for Download or QSAR

Found 18 hits Enz. Inhib. hit(s) with all data for entry = 50011418   
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 alpha-1A chain


(Sus scrofa (Pig))
BDBM50035218
PNG
(CHEMBL61 | PODOFILOX | Podophyllinic acid lactone ...)
Show SMILES COc1cc(cc(OC)c1OC)[C@H]1[C@@H]2[C@H](COC2=O)[C@@H](O)c2cc3OCOc3cc12 |r|
Show InChI InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1
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n/an/a 460n/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibition of tubulin polymerization.(ITP)


J Med Chem 44: 3932-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PK0FFW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tubulin alpha-1A chain


(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 530n/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibition of tubulin polymerization(ITP)


J Med Chem 44: 3932-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PK0FFW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tubulin alpha-1A chain


(Sus scrofa (Pig))
BDBM50041119
PNG
(2-(2-fluorophenyl)-6,7-methylenedioxyquinolin-4-on...)
Show SMILES Oc1cc(nc2cc3OCOc3cc12)-c1ccccc1F
Show InChI InChI=1S/C16H10FNO3/c17-11-4-2-1-3-9(11)12-6-14(19)10-5-15-16(21-8-20-15)7-13(10)18-12/h1-7H,8H2,(H,18,19)
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n/an/a 680n/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibition of tubulin polymerization(ITP)


J Med Chem 44: 3932-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PK0FFW
More data for this
Ligand-Target Pair
Tubulin alpha-1A chain


(Sus scrofa (Pig))
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 |r|
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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n/an/a 800n/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibition of tubulin polymerization(ITP)


J Med Chem 44: 3932-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PK0FFW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tubulin alpha-1A chain


(Sus scrofa (Pig))
BDBM50106310
PNG
(2,2-Dimethyl-propionic acid 6-(2-fluoro-phenyl)-8-...)
Show SMILES CC(C)(C)C(=O)On1c(cc(=O)c2cc3OCOc3cc12)-c1ccccc1F
Show InChI InChI=1S/C21H18FNO5/c1-21(2,3)20(25)28-23-15(12-6-4-5-7-14(12)22)9-17(24)13-8-18-19(10-16(13)23)27-11-26-18/h4-10H,11H2,1-3H3
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n/an/a 3.20E+3n/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibition of tubulin polymerization.(ITP)


J Med Chem 44: 3932-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PK0FFW
More data for this
Ligand-Target Pair
Tubulin alpha-1A chain


(Sus scrofa (Pig))
BDBM50012666
PNG
(2-((E)-Styryl)-3H-quinazolin-4-one | 2-Styryl-3H-q...)
Show SMILES O=c1[nH]c(C=Cc2ccccc2)nc2ccccc12 |w:5.5|
Show InChI InChI=1S/C16H12N2O/c19-16-13-8-4-5-9-14(13)17-15(18-16)11-10-12-6-2-1-3-7-12/h1-11H,(H,17,18,19)
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n/an/a 5.00E+3n/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibition of tubulin polymerization.(ITP)


J Med Chem 44: 3932-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PK0FFW
More data for this
Ligand-Target Pair
Tubulin alpha-1A chain


(Sus scrofa (Pig))
BDBM48563
PNG
(2-phenyl-1H-quinolin-4-one | 2-phenyl-4-quinolone ...)
Show SMILES Oc1cc(nc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C15H11NO/c17-15-10-14(11-6-2-1-3-7-11)16-13-9-5-4-8-12(13)15/h1-10H,(H,16,17)
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n/an/a 7.30E+3n/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibition of tubulin polymerization(ITP)


J Med Chem 44: 3932-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PK0FFW
More data for this
Ligand-Target Pair
Tubulin alpha-1A chain


(Sus scrofa (Pig))
BDBM50106308
PNG
(4-[6-(2-Fluoro-phenyl)-[1,3]dioxolo[4,5-g]quinolin...)
Show SMILES OC(=O)CCCOc1cc(nc2cc3OCOc3cc12)-c1ccccc1F
Show InChI InChI=1S/C20H16FNO5/c21-14-5-2-1-4-12(14)15-9-17(25-7-3-6-20(23)24)13-8-18-19(27-11-26-18)10-16(13)22-15/h1-2,4-5,8-10H,3,6-7,11H2,(H,23,24)
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n/an/a 1.20E+4n/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibition of tubulin polymerization.(ITP)


J Med Chem 44: 3932-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PK0FFW
More data for this
Ligand-Target Pair
Tubulin alpha-1A chain


(Sus scrofa (Pig))
BDBM50106307
PNG
(2-Phenyl-2,3-dihydro-1H-quinazolin-4-one | CHEMBL1...)
Show SMILES O=C1NC(Nc2ccccc12)c1ccccc1
Show InChI InChI=1S/C14H12N2O/c17-14-11-8-4-5-9-12(11)15-13(16-14)10-6-2-1-3-7-10/h1-9,13,15H,(H,16,17)
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n/an/a 1.40E+4n/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibition of tubulin polymerization.(ITP)


J Med Chem 44: 3932-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PK0FFW
More data for this
Ligand-Target Pair
Tubulin alpha-1A chain


(Sus scrofa (Pig))
BDBM50106306
PNG
(CHEMBL338626 | [6-(2-Fluoro-phenyl)-[1,3]dioxolo[4...)
Show SMILES OC(=O)COc1cc(nc2cc3OCOc3cc12)-c1ccccc1F
Show InChI InChI=1S/C18H12FNO5/c19-12-4-2-1-3-10(12)13-6-15(23-8-18(21)22)11-5-16-17(25-9-24-16)7-14(11)20-13/h1-7H,8-9H2,(H,21,22)
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n/an/a>2.00E+4n/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibition of tubulin polymerization.(ITP)


J Med Chem 44: 3932-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PK0FFW
More data for this
Ligand-Target Pair
Tubulin alpha-1A chain


(Sus scrofa (Pig))
BDBM50106311
PNG
(6-(2-Fluoro-phenyl)-5H-[1,3]dioxolo[4,5-g]quinolin...)
Show SMILES Fc1ccccc1-c1cc(S)c2cc3OCOc3cc2n1
Show InChI InChI=1S/C16H10FNO2S/c17-11-4-2-1-3-9(11)13-7-16(21)10-5-14-15(20-8-19-14)6-12(10)18-13/h1-7H,8H2,(H,18,21)
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n/an/a 2.40E+4n/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibition of tubulin polymerization.(ITP)


J Med Chem 44: 3932-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PK0FFW
More data for this
Ligand-Target Pair
Tubulin alpha-1A chain


(Sus scrofa (Pig))
BDBM50041119
PNG
(2-(2-fluorophenyl)-6,7-methylenedioxyquinolin-4-on...)
Show SMILES Oc1cc(nc2cc3OCOc3cc12)-c1ccccc1F
Show InChI InChI=1S/C16H10FNO3/c17-11-4-2-1-3-9(11)12-6-14(19)10-5-15-16(21-8-20-15)7-13(10)18-12/h1-7H,8H2,(H,18,19)
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n/an/a 3.90E+4n/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Percent inhibition of colchicine binding(ICB) at 5 uM [3H]-colchicine concentration


J Med Chem 44: 3932-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PK0FFW
More data for this
Ligand-Target Pair
Tubulin alpha-1A chain


(Sus scrofa (Pig))
BDBM50106303
PNG
(4-[6-(2-Fluoro-phenyl)-[1,3]dioxolo[4,5-g]quinolin...)
Show SMILES CCOC(=O)CCCOc1cc(nc2cc3OCOc3cc12)-c1ccccc1F
Show InChI InChI=1S/C22H20FNO5/c1-2-26-22(25)8-5-9-27-19-11-17(14-6-3-4-7-16(14)23)24-18-12-21-20(10-15(18)19)28-13-29-21/h3-4,6-7,10-12H,2,5,8-9,13H2,1H3
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n/an/a>4.00E+4n/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibition of tubulin polymerization.(ITP)


J Med Chem 44: 3932-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PK0FFW
More data for this
Ligand-Target Pair
Tubulin alpha-1A chain


(Sus scrofa (Pig))
BDBM50106304
PNG
(CHEMBL129338 | [6-(2-Fluoro-phenyl)-[1,3]dioxolo[4...)
Show SMILES CCOC(=O)COc1cc(nc2cc3OCOc3cc12)-c1ccccc1F
Show InChI InChI=1S/C20H16FNO5/c1-2-24-20(23)10-25-17-8-15(12-5-3-4-6-14(12)21)22-16-9-19-18(7-13(16)17)26-11-27-19/h3-9H,2,10-11H2,1H3
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n/an/a>4.00E+4n/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibition of tubulin polymerization.(ITP)


J Med Chem 44: 3932-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PK0FFW
More data for this
Ligand-Target Pair
Tubulin alpha-1A chain


(Sus scrofa (Pig))
BDBM50044965
PNG
(1-Methyl-2-phenyl-1H-quinolin-4-one | CHEMBL277048)
Show SMILES Cn1c(cc(=O)c2ccccc12)-c1ccccc1
Show InChI InChI=1S/C16H13NO/c1-17-14-10-6-5-9-13(14)16(18)11-15(17)12-7-3-2-4-8-12/h2-11H,1H3
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n/an/a>4.00E+4n/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibition of tubulin polymerization.(ITP)


J Med Chem 44: 3932-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PK0FFW
More data for this
Ligand-Target Pair
Tubulin alpha-1A chain


(Sus scrofa (Pig))
BDBM50106305
PNG
(2-Phenyl-3H-quinazolin-4-one | 2-phenyl-3,4-dihydr...)
Show SMILES O=c1[nH]c(nc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C14H10N2O/c17-14-11-8-4-5-9-12(11)15-13(16-14)10-6-2-1-3-7-10/h1-9H,(H,15,16,17)
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n/an/a>4.00E+4n/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibition of tubulin polymerization.(ITP)


J Med Chem 44: 3932-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PK0FFW
More data for this
Ligand-Target Pair
Tubulin alpha-1A chain


(Sus scrofa (Pig))
BDBM50106309
PNG
(2-(2'-fluorophenyl)-6-pyrolinyl-4-(1H)-quinolone |...)
Show SMILES Oc1cc(nc2ccc(cc12)N1CCCC1)-c1ccccc1F
Show InChI InChI=1S/C19H17FN2O/c20-16-6-2-1-5-14(16)18-12-19(23)15-11-13(7-8-17(15)21-18)22-9-3-4-10-22/h1-2,5-8,11-12H,3-4,9-10H2,(H,21,23)
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n/an/a 7.60E+4n/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibition of colchicine binding(ICB). Tubulin concentration was 1 uM


J Med Chem 44: 3932-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PK0FFW
More data for this
Ligand-Target Pair
Tubulin alpha-1A chain


(Sus scrofa (Pig))
BDBM50106309
PNG
(2-(2'-fluorophenyl)-6-pyrolinyl-4-(1H)-quinolone |...)
Show SMILES Oc1cc(nc2ccc(cc12)N1CCCC1)-c1ccccc1F
Show InChI InChI=1S/C19H17FN2O/c20-16-6-2-1-5-14(16)18-12-19(23)15-11-13(7-8-17(15)21-18)22-9-3-4-10-22/h1-2,5-8,11-12H,3-4,9-10H2,(H,21,23)
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n/an/a 9.30E+4n/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibition of colchicine binding(ICB). [3H]-colchicine concentration was 5 uM


J Med Chem 44: 3932-6 (2001)


BindingDB Entry DOI: 10.7270/Q2PK0FFW
More data for this
Ligand-Target Pair