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PubMed code 23332369

Compile data set for download or QSAR
Found 5 hits of Enzyme Inhibition Constant Data   
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
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		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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PubMed
n/an/a 12n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of MDR1 (unknown origin) transfected in human SKOV3 cells assessed as growth inhibition after 48 hrs by SRB assay

Bioorg Med Chem 21: 891-902 (2013)


Article DOI: 10.1016/j.bmc.2012.12.010
BindingDB Entry DOI: 10.7270/Q2XP7692
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50435115
PNG
(CHEMBL2391704)
Show SMILES CCOc1ccc(cc1)N(C)c1nc(N)nc2[nH]c3ccccc3c12
Show InChI InChI=1S/C19H19N5O/c1-3-25-13-10-8-12(9-11-13)24(2)18-16-14-6-4-5-7-15(14)21-17(16)22-19(20)23-18/h4-11H,3H2,1-2H3,(H3,20,21,22,23)
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n/an/a 29n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of MDR1 (unknown origin) transfected in human SKOV3 cells assessed as growth inhibition after 48 hrs by SRB assay

Bioorg Med Chem 21: 891-902 (2013)


Article DOI: 10.1016/j.bmc.2012.12.010
BindingDB Entry DOI: 10.7270/Q2XP7692
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50435114
PNG
(CHEMBL2391709)
Show SMILES COc1ccc(cc1)N(C)c1nc(N)nc2[nH]c3ccccc3c12
Show InChI InChI=1S/C18H17N5O/c1-23(11-7-9-12(24-2)10-8-11)17-15-13-5-3-4-6-14(13)20-16(15)21-18(19)22-17/h3-10H,1-2H3,(H3,19,20,21,22)
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n/an/a 34n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of MDR1 (unknown origin) transfected in human SKOV3 cells assessed as growth inhibition after 48 hrs by SRB assay

Bioorg Med Chem 21: 891-902 (2013)


Article DOI: 10.1016/j.bmc.2012.12.010
BindingDB Entry DOI: 10.7270/Q2XP7692
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50435113
PNG
(CHEMBL2391703)
Show SMILES CCN(c1ccc(OC)cc1)c1nc(N)nc2[nH]c3ccccc3c12
Show InChI InChI=1S/C19H19N5O/c1-3-24(12-8-10-13(25-2)11-9-12)18-16-14-6-4-5-7-15(14)21-17(16)22-19(20)23-18/h4-11H,3H2,1-2H3,(H3,20,21,22,23)
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n/an/a 72n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of MDR1 (unknown origin) transfected in human SKOV3 cells assessed as growth inhibition after 48 hrs by SRB assay

Bioorg Med Chem 21: 891-902 (2013)


Article DOI: 10.1016/j.bmc.2012.12.010
BindingDB Entry DOI: 10.7270/Q2XP7692
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50001839
PNG
(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
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PubMed
n/an/a 2.60E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of MDR1 (unknown origin) transfected in human SKOV3 cells assessed as growth inhibition after 48 hrs by SRB assay

Bioorg Med Chem 21: 891-902 (2013)


Article DOI: 10.1016/j.bmc.2012.12.010
BindingDB Entry DOI: 10.7270/Q2XP7692
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
* indicates data uncertainty>20%