Compile Data Set for Download or QSAR

Found 20 hits Enz. Inhib. hit(s) with Target = 'Tubulin beta-3 chain'   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Tubulin beta-3 chain (Homo sapiens)	BDBM50552403 (CHEMBL4800264) Show SMILES COc1cccc2cc(ccc12)N(C)c1nc(C)nc2CCCc12 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.60	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of beta3 Tubulin (unknown origin) expressed in human HeLa cell line assessed as inhibition of cell proliferation measured after 48 hrs by ...				Citation and Details Article DOI: 10.1016/j.bmc.2020.115887 BindingDB Entry DOI: 10.7270/Q2HM5D3P
					More data for this Ligand-Target Pair
Tubulin beta-3 chain (Homo sapiens)	BDBM50005480 ((-)-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-	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	5.70	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of beta3 tubulin overexpressed in human HeLa cells after 48 hrs by SRB assay				J Med Chem 56: 6829-44 (2013) Article DOI: 10.1021/jm400639z BindingDB Entry DOI: 10.7270/Q2Z60S0W
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tubulin beta-3 chain (Homo sapiens)	BDBM50005480 ((-)-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-	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	5.70	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of beta3 Tubulin (unknown origin) expressed in human HeLa cell line assessed as inhibition of cell proliferation measured after 48 hrs by ...				Citation and Details Article DOI: 10.1016/j.bmc.2020.115887 BindingDB Entry DOI: 10.7270/Q2HM5D3P
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tubulin beta-3 chain (Homo sapiens)	BDBM50001839 (CHEMBL428647 | PACLITAXEL | taxol) Show SMILES CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1 |r,wU:4.3,28.30,26.26,10.10,22.23,30.33,wD:23.37,8.45,44.49,46.51,12.12,c:5,(23.85,-5.1,;25.19,-4.32,;25.18,-2.78,;26.52,-5.08,;26.53,-6.61,;23.91,-8.14,;22.57,-8.89,;21.25,-8.11,;22.55,-10.43,;23.89,-11.22,;25.21,-10.45,;25.2,-11.99,;26.54,-11.23,;26.53,-12.77,;25.19,-13.53,;23.87,-12.75,;25.19,-15.05,;23.85,-15.82,;23.84,-17.36,;25.17,-18.14,;26.51,-17.37,;26.52,-15.82,;27.88,-10.47,;29.2,-11.23,;29.96,-12.57,;31.31,-11.81,;30.55,-10.47,;30.55,-8.91,;29.2,-8.13,;30.52,-7.35,;27.88,-8.91,;26.78,-10,;27.87,-7.37,;29.19,-6.59,;28.1,-12.3,;28.1,-13.84,;29.43,-14.62,;26.76,-14.61,;25.23,-8.91,;25.98,-7.57,;26.76,-8.91,;21.21,-11.18,;19.89,-10.4,;19.91,-8.87,;18.55,-11.16,;18.54,-12.7,;17.22,-10.38,;17.24,-8.84,;15.92,-8.06,;14.57,-8.82,;15.93,-6.52,;17.27,-5.78,;17.28,-4.24,;15.95,-3.46,;14.61,-4.23,;14.6,-5.76,;15.89,-11.14,;14.57,-10.36,;13.23,-11.11,;13.21,-12.65,;14.56,-13.43,;15.89,-12.67,)| Show InChI InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	7.70	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of beta3 Tubulin (unknown origin) expressed in human HeLa cell line assessed as inhibition of cell proliferation measured after 48 hrs by ...				Citation and Details Article DOI: 10.1016/j.bmc.2020.115887 BindingDB Entry DOI: 10.7270/Q2HM5D3P
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tubulin beta-3 chain (Homo sapiens)	BDBM50001839 (CHEMBL428647 | PACLITAXEL | taxol) Show SMILES CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1 |r,wU:4.3,28.30,26.26,10.10,22.23,30.33,wD:23.37,8.45,44.49,46.51,12.12,c:5,(23.85,-5.1,;25.19,-4.32,;25.18,-2.78,;26.52,-5.08,;26.53,-6.61,;23.91,-8.14,;22.57,-8.89,;21.25,-8.11,;22.55,-10.43,;23.89,-11.22,;25.21,-10.45,;25.2,-11.99,;26.54,-11.23,;26.53,-12.77,;25.19,-13.53,;23.87,-12.75,;25.19,-15.05,;23.85,-15.82,;23.84,-17.36,;25.17,-18.14,;26.51,-17.37,;26.52,-15.82,;27.88,-10.47,;29.2,-11.23,;29.96,-12.57,;31.31,-11.81,;30.55,-10.47,;30.55,-8.91,;29.2,-8.13,;30.52,-7.35,;27.88,-8.91,;26.78,-10,;27.87,-7.37,;29.19,-6.59,;28.1,-12.3,;28.1,-13.84,;29.43,-14.62,;26.76,-14.61,;25.23,-8.91,;25.98,-7.57,;26.76,-8.91,;21.21,-11.18,;19.89,-10.4,;19.91,-8.87,;18.55,-11.16,;18.54,-12.7,;17.22,-10.38,;17.24,-8.84,;15.92,-8.06,;14.57,-8.82,;15.93,-6.52,;17.27,-5.78,;17.28,-4.24,;15.95,-3.46,;14.61,-4.23,;14.6,-5.76,;15.89,-11.14,;14.57,-10.36,;13.23,-11.11,;13.21,-12.65,;14.56,-13.43,;15.89,-12.67,)| Show InChI InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	7.70	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of beta3 tubulin overexpressed in human HeLa cells after 48 hrs by SRB assay				J Med Chem 56: 6829-44 (2013) Article DOI: 10.1021/jm400639z BindingDB Entry DOI: 10.7270/Q2Z60S0W
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tubulin beta-3 chain (Homo sapiens)	BDBM50493263 (CHEMBL2425924) Show SMILES Cl.COc1ccc(cc1)N(C)c1nc(C)nc2CCCc12 Show InChI InChI=1S/C16H19N3O/c1-11-17-15-6-4-5-14(15)16(18-11)19(2)12-7-9-13(20-3)10-8-12/h7-10H,4-6H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.20	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of beta3 tubulin overexpressed in human HeLa cells after 48 hrs by SRB assay				J Med Chem 56: 6829-44 (2013) Article DOI: 10.1021/jm400639z BindingDB Entry DOI: 10.7270/Q2Z60S0W
					More data for this Ligand-Target Pair
Tubulin beta-3 chain (Homo sapiens)	BDBM50552407 (CHEMBL4758455) Show SMILES COc1cccc2cc(ccc12)N(C)c1nc(N)nc2CCCc12 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.60	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of beta3 Tubulin (unknown origin) expressed in human HeLa cell line assessed as inhibition of cell proliferation measured after 48 hrs by ...				Citation and Details Article DOI: 10.1016/j.bmc.2020.115887 BindingDB Entry DOI: 10.7270/Q2HM5D3P
					More data for this Ligand-Target Pair
Tubulin beta-3 chain (Homo sapiens)	BDBM50552402 (CHEMBL3040513) Show SMILES COc1ccc(cc1)N(C)c1nc(C)nc2CCCc12 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.60	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of beta3 Tubulin (unknown origin) expressed in human HeLa cell line assessed as inhibition of cell proliferation measured after 48 hrs by ...				Citation and Details Article DOI: 10.1016/j.bmc.2020.115887 BindingDB Entry DOI: 10.7270/Q2HM5D3P
					More data for this Ligand-Target Pair
Tubulin beta-3 chain (Homo sapiens)	BDBM50493264 (CHEMBL1824506) Show SMILES Cl.COc1ccc(cc1)N(C)c1nc(C)nc2CC(C)Cc12 Show InChI InChI=1S/C17H21N3O.ClH/c1-11-9-15-16(10-11)18-12(2)19-17(15)20(3)13-5-7-14(21-4)8-6-13;/h5-8,11H,9-10H2,1-4H3;1H	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Inhibition of beta3 tubulin overexpressed in human HeLa cells after 48 hrs by SRB assay				J Med Chem 56: 6829-44 (2013) Article DOI: 10.1021/jm400639z BindingDB Entry DOI: 10.7270/Q2Z60S0W
					More data for this Ligand-Target Pair
Tubulin beta-3 chain (Homo sapiens)	BDBM50546440 (CHEMBL552462) Show SMILES COc1ccc(Nc2nc(N)c(s2)C(=O)c2ccc(OC)c(OC)c2)cc1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to beta tubulin in HEK293 cells assessed as disruption of microtubule polymerization by ITDRF-CETSA assay				Citation and Details Article DOI: 10.1016/j.bmcl.2020.127453 BindingDB Entry DOI: 10.7270/Q21G0QVN
					More data for this Ligand-Target Pair
Tubulin beta-3 chain (Homo sapiens)	BDBM50552406 (CHEMBL4763551) Show SMILES COc1cccc2cc(ccc12)N(C)c1ncnc2CCCc12 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	43	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of beta3 Tubulin (unknown origin) expressed in human HeLa cell line assessed as inhibition of cell proliferation measured after 48 hrs by ...				Citation and Details Article DOI: 10.1016/j.bmc.2020.115887 BindingDB Entry DOI: 10.7270/Q2HM5D3P
					More data for this Ligand-Target Pair
Tubulin beta-3 chain (Homo sapiens)	BDBM50552404 (CHEMBL4751710) Show SMILES COc1ccc(N(C)c2nc(C)nc3CCCc23)c2ccccc12 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of beta3 Tubulin (unknown origin) expressed in human HeLa cell line assessed as inhibition of cell proliferation measured after 48 hrs by ...				Citation and Details Article DOI: 10.1016/j.bmc.2020.115887 BindingDB Entry DOI: 10.7270/Q2HM5D3P
					More data for this Ligand-Target Pair
Tubulin beta-3 chain (Homo sapiens)	BDBM50552405 (CHEMBL4791869) Show SMILES COc1cccc2c(cccc12)N(C)c1nc(C)nc2CCCc12 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	780	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of beta3 Tubulin (unknown origin) expressed in human HeLa cell line assessed as inhibition of cell proliferation measured after 48 hrs by ...				Citation and Details Article DOI: 10.1016/j.bmc.2020.115887 BindingDB Entry DOI: 10.7270/Q2HM5D3P
					More data for this Ligand-Target Pair
Tubulin beta-3 chain (Homo sapiens)	BDBM50588315 (CHEMBL5197309) Show SMILES Cc1cc(\C=C\C(=O)c2ccc(NC(=O)c3ccc(CN4C(=O)c5ccccc5C4=O)cc3)cc2)cc(C)c1C Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.32E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2021.116510 BindingDB Entry DOI: 10.7270/Q25M69NW
					More data for this Ligand-Target Pair
Tubulin beta-3 chain (Homo sapiens)	BDBM50546503 (CHEMBL4756812) Show SMILES [H][C@@]1(OC(=O)c2c1ccc(OC)c2OC)[C@]1([H])N(Cc2cn(nn2)-c2ccc(Br)cc2)CCc2c(Br)c3OCOc3c(OC)c12 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	37	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to CM5 chip immobilized beta tubulin (unknown origin) assessed as thermodynamic constants by SPR assay				Citation and Details Article DOI: 10.1016/j.bmcl.2020.127489 BindingDB Entry DOI: 10.7270/Q2GF0Z3C
					More data for this Ligand-Target Pair
Tubulin beta-3 chain (Homo sapiens)	BDBM50546504 (CHEMBL4747307) Show SMILES [H][C@@]1(OC(=O)c2c1ccc(OC)c2OC)[C@]1([H])N(Cc2cn(nn2)-c2ccc(Cl)c(Cl)c2)CCc2c(Br)c3OCOc3c(OC)c12 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	374	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to CM5 chip immobilized beta tubulin (unknown origin) assessed as thermodynamic constants by SPR assay				Citation and Details Article DOI: 10.1016/j.bmcl.2020.127489 BindingDB Entry DOI: 10.7270/Q2GF0Z3C
					More data for this Ligand-Target Pair
Tubulin beta-3 chain (Homo sapiens)	BDBM50546505 (CHEMBL4797299) Show SMILES [H][C@@]1(OC(=O)c2c1ccc(OC)c2OC)[C@]1([H])N(Cc2cn(CC(O)CC)nn2)CCc2c(Br)c3OCOc3c(OC)c12 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	132	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to CM5 chip immobilized beta tubulin (unknown origin) assessed as thermodynamic constants by SPR assay				Citation and Details Article DOI: 10.1016/j.bmcl.2020.127489 BindingDB Entry DOI: 10.7270/Q2GF0Z3C
					More data for this Ligand-Target Pair
Tubulin beta-3 chain (Homo sapiens)	BDBM50546502 (CHEMBL4797381) Show SMILES [H][C@@]1(OC(=O)c2c1ccc(OC)c2OC)[C@]1([H])N(Cc2cn(nn2)-c2ccc(F)cc2)CCc2cc3OCOc3c(OC)c12 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to CM5 chip immobilized beta tubulin (unknown origin) assessed as thermodynamic constants by SPR assay				Citation and Details Article DOI: 10.1016/j.bmcl.2020.127489 BindingDB Entry DOI: 10.7270/Q2GF0Z3C
					More data for this Ligand-Target Pair
Tubulin beta-3 chain (Homo sapiens)	BDBM50546501 (CHEMBL4751205) Show SMILES [H][C@@]1(OC(=O)c2c1ccc(OC)c2OC)[C@]1([H])N(Cc2cn(Cc3ccccc3)nn2)CCc2cc3OCOc3c(OC)c12 |r| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	133	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to CM5 chip immobilized beta tubulin (unknown origin) assessed as thermodynamic constants by SPR assay				Citation and Details Article DOI: 10.1016/j.bmcl.2020.127489 BindingDB Entry DOI: 10.7270/Q2GF0Z3C
					More data for this Ligand-Target Pair
Tubulin beta-3 chain (Homo sapiens)	BDBM50424716 (NOSCAPINE | Narcotine | Tusscapine) Show SMILES COc1ccc2[C@H](OC(=O)c2c1OC)[C@@H]1N(C)CCc2cc3OCOc3c(OC)c12 Show InChI InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	579	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to CM5 chip immobilized beta tubulin (unknown origin) assessed as thermodynamic constants by SPR assay				Citation and Details Article DOI: 10.1016/j.bmcl.2020.127489 BindingDB Entry DOI: 10.7270/Q2GF0Z3C
					More data for this Ligand-Target Pair