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39 similar compounds to monomer 50030765

Compile data set for download or QSAR
Wt: 476.5
BDBM50030735
Wt: 490.5
BDBM50030736
Wt: 564.6
BDBM50030737
Wt: 520.5
BDBM50030741
Wt: 394.4
BDBM50030745
Wt: 318.3
BDBM50030746
Wt: 651.7
BDBM50030756
Wt: 844.0
BDBM50030757
Wt: 688.7
BDBM50030761
Wt: 674.7
BDBM50030762
Wt: 583.7
BDBM50030764
Purchase
Wt: 271.3
BDBM50030767
Wt: 415.4
BDBM50030770
Wt: 348.4
BDBM50030776
Wt: 384.4
BDBM50030777
Displayed 1 to 15 (of 39 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 42 hits for monomerid = 50030735,50030736,50030737,50030741,50030745,50030746,50030756,50030757,50030761,50030762,50030764,50030767,50030770,50030776,50030777   
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
Cathepsin D


(Homo sapiens (Human))
BDBM50030745
PNG
(CHEMBL3342185)
Show SMILES CC(C)(C)OC(=O)NN(CC(=O)N(Cc1ccccc1)Cc1ccccc1)C#N
Show InChI InChI=1S/C22H26N4O3/c1-22(2,3)29-21(28)24-26(17-23)16-20(27)25(14-18-10-6-4-7-11-18)15-19-12-8-5-9-13-19/h4-13H,14-16H2,1-3H3,(H,24,28)
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0.00143n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin K using Z-Leu-Arg-AMC fluorogenic substrate incubated for 60 mins


ACS Med Chem Lett 5: 1076-81 (2014)


Article DOI: 10.1021/ml500238q
BindingDB Entry DOI: 10.7270/Q20P11NT
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50030746
PNG
(CHEMBL3342184)
Show SMILES CN(Cc1ccccc1)C(=O)CN(NC(=O)OC(C)(C)C)C#N
Show InChI InChI=1S/C16H22N4O3/c1-16(2,3)23-15(22)18-20(12-17)11-14(21)19(4)10-13-8-6-5-7-9-13/h5-9H,10-11H2,1-4H3,(H,18,22)
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0.00420n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin K using Z-Leu-Arg-AMC fluorogenic substrate incubated for 60 mins


ACS Med Chem Lett 5: 1076-81 (2014)


Article DOI: 10.1021/ml500238q
BindingDB Entry DOI: 10.7270/Q20P11NT
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030757
PNG
(CHEMBL3342196)
Show SMILES CN1CCN(CCCNc2ncnc3n(ncc23)-c2ccc(OCCCc3sc(nc3C(O)=O)N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)cc2)CC1
Show InChI InChI=1S/C43H45N11O4S2/c1-51-20-22-52(23-21-51)18-6-17-44-38-32-25-47-54(39(32)46-27-45-38)29-12-14-30(15-13-29)58-24-5-11-36-37(41(56)57)49-43(60-36)53-19-16-28-7-4-8-31(33(28)26-53)40(55)50-42-48-34-9-2-3-10-35(34)59-42/h2-4,7-10,12-15,25,27H,5-6,11,16-24,26H2,1H3,(H,56,57)(H,44,45,46)(H,48,50,55)
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<0.0100n/an/an/an/an/an/an/an/a



AbbVie Inc

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030756
PNG
(CHEMBL3342197)
Show SMILES CN(C)CC#Cc1ccc(OCCCc2sc(nc2C(O)=O)N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)cc1
Show InChI InChI=1S/C35H33N5O4S2/c1-39(2)19-6-8-23-14-16-25(17-15-23)44-21-7-13-30-31(33(42)43)37-35(46-30)40-20-18-24-9-5-10-26(27(24)22-40)32(41)38-34-36-28-11-3-4-12-29(28)45-34/h3-5,9-12,14-17H,7,13,18-22H2,1-2H3,(H,42,43)(H,36,38,41)
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0.0200n/an/an/an/an/an/an/an/a



AbbVie Inc

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030757
PNG
(CHEMBL3342196)
Show SMILES CN1CCN(CCCNc2ncnc3n(ncc23)-c2ccc(OCCCc3sc(nc3C(O)=O)N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)cc2)CC1
Show InChI InChI=1S/C43H45N11O4S2/c1-51-20-22-52(23-21-51)18-6-17-44-38-32-25-47-54(39(32)46-27-45-38)29-12-14-30(15-13-29)58-24-5-11-36-37(41(56)57)49-43(60-36)53-19-16-28-7-4-8-31(33(28)26-53)40(55)50-42-48-34-9-2-3-10-35(34)59-42/h2-4,7-10,12-15,25,27H,5-6,11,16-24,26H2,1H3,(H,56,57)(H,44,45,46)(H,48,50,55)
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0.0300n/an/an/an/an/an/an/an/a



AbbVie Inc

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr in presence of 1% human serum by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030761
PNG
(CHEMBL3342192)
Show SMILES OC(=O)c1nc(sc1CCCOc1ccc(cc1)-n1ncc2cncnc12)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1
Show InChI InChI=1S/C35H28N8O4S2/c44-32(41-34-39-27-7-1-2-8-28(27)48-34)25-6-3-5-21-14-15-42(19-26(21)25)35-40-30(33(45)46)29(49-35)9-4-16-47-24-12-10-23(11-13-24)43-31-22(18-38-43)17-36-20-37-31/h1-3,5-8,10-13,17-18,20H,4,9,14-16,19H2,(H,45,46)(H,39,41,44)
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0.0420n/an/an/an/an/an/an/an/a



AbbVie Inc

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50030745
PNG
(CHEMBL3342185)
Show SMILES CC(C)(C)OC(=O)NN(CC(=O)N(Cc1ccccc1)Cc1ccccc1)C#N
Show InChI InChI=1S/C22H26N4O3/c1-22(2,3)29-21(28)24-26(17-23)16-20(27)25(14-18-10-6-4-7-11-18)15-19-12-8-5-9-13-19/h4-13H,14-16H2,1-3H3,(H,24,28)
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0.130n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S using Z-Phe-Arg-AMC fluorogenic substrate fluorogenic substrate incubated for 60 mins


ACS Med Chem Lett 5: 1076-81 (2014)


Article DOI: 10.1021/ml500238q
BindingDB Entry DOI: 10.7270/Q20P11NT
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50030746
PNG
(CHEMBL3342184)
Show SMILES CN(Cc1ccccc1)C(=O)CN(NC(=O)OC(C)(C)C)C#N
Show InChI InChI=1S/C16H22N4O3/c1-16(2,3)23-15(22)18-20(12-17)11-14(21)19(4)10-13-8-6-5-7-9-13/h5-9H,10-11H2,1-4H3,(H,18,22)
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0.176n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S using Z-Phe-Arg-AMC fluorogenic substrate fluorogenic substrate incubated for 60 mins


ACS Med Chem Lett 5: 1076-81 (2014)


Article DOI: 10.1021/ml500238q
BindingDB Entry DOI: 10.7270/Q20P11NT
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030756
PNG
(CHEMBL3342197)
Show SMILES CN(C)CC#Cc1ccc(OCCCc2sc(nc2C(O)=O)N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)cc1
Show InChI InChI=1S/C35H33N5O4S2/c1-39(2)19-6-8-23-14-16-25(17-15-23)44-21-7-13-30-31(33(42)43)37-35(46-30)40-20-18-24-9-5-10-26(27(24)22-40)32(41)38-34-36-28-11-3-4-12-29(28)45-34/h3-5,9-12,14-17H,7,13,18-22H2,1-2H3,(H,42,43)(H,36,38,41)
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0.280n/an/an/an/an/an/an/an/a



AbbVie Inc

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr in presence of 1% human serum by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030761
PNG
(CHEMBL3342192)
Show SMILES OC(=O)c1nc(sc1CCCOc1ccc(cc1)-n1ncc2cncnc12)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1
Show InChI InChI=1S/C35H28N8O4S2/c44-32(41-34-39-27-7-1-2-8-28(27)48-34)25-6-3-5-21-14-15-42(19-26(21)25)35-40-30(33(45)46)29(49-35)9-4-16-47-24-12-10-23(11-13-24)43-31-22(18-38-43)17-36-20-37-31/h1-3,5-8,10-13,17-18,20H,4,9,14-16,19H2,(H,45,46)(H,39,41,44)
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0.380n/an/an/an/an/an/an/an/a



AbbVie Inc

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr in presence of 1% human serum by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50030745
PNG
(CHEMBL3342185)
Show SMILES CC(C)(C)OC(=O)NN(CC(=O)N(Cc1ccccc1)Cc1ccccc1)C#N
Show InChI InChI=1S/C22H26N4O3/c1-22(2,3)29-21(28)24-26(17-23)16-20(27)25(14-18-10-6-4-7-11-18)15-19-12-8-5-9-13-19/h4-13H,14-16H2,1-3H3,(H,24,28)
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0.406n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin B using Z-Arg-Arg-pNA chromogenic substrate fluorogenic substrate incubated for 30 mins


ACS Med Chem Lett 5: 1076-81 (2014)


Article DOI: 10.1021/ml500238q
BindingDB Entry DOI: 10.7270/Q20P11NT
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50030746
PNG
(CHEMBL3342184)
Show SMILES CN(Cc1ccccc1)C(=O)CN(NC(=O)OC(C)(C)C)C#N
Show InChI InChI=1S/C16H22N4O3/c1-16(2,3)23-15(22)18-20(12-17)11-14(21)19(4)10-13-8-6-5-7-9-13/h5-9H,10-11H2,1-4H3,(H,18,22)
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0.459n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin B using Z-Arg-Arg-pNA chromogenic substrate fluorogenic substrate incubated for 30 mins


ACS Med Chem Lett 5: 1076-81 (2014)


Article DOI: 10.1021/ml500238q
BindingDB Entry DOI: 10.7270/Q20P11NT
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030762
PNG
(CHEMBL3342191)
Show SMILES OC(=O)c1nc(sc1CCOc1ccc(cc1)-n1ncc2cncnc12)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1
Show InChI InChI=1S/C34H26N8O4S2/c43-31(40-33-38-26-6-1-2-7-27(26)47-33)24-5-3-4-20-12-14-41(18-25(20)24)34-39-29(32(44)45)28(48-34)13-15-46-23-10-8-22(9-11-23)42-30-21(17-37-42)16-35-19-36-30/h1-11,16-17,19H,12-15,18H2,(H,44,45)(H,38,40,43)
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12n/an/an/an/an/an/an/an/a



AbbVie Inc

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50030756
PNG
(CHEMBL3342197)
Show SMILES CN(C)CC#Cc1ccc(OCCCc2sc(nc2C(O)=O)N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)cc1
Show InChI InChI=1S/C35H33N5O4S2/c1-39(2)19-6-8-23-14-16-25(17-15-23)44-21-7-13-30-31(33(42)43)37-35(46-30)40-20-18-24-9-5-10-26(27(24)22-40)32(41)38-34-36-28-11-3-4-12-29(28)45-34/h3-5,9-12,14-17H,7,13,18-22H2,1-2H3,(H,42,43)(H,36,38,41)
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60n/an/an/an/an/an/an/an/a



AbbVie Inc

Curated by ChEMBL


Assay Description
Inhibition of BCL-2 (unknown origin) incubated for 1 hr by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50030762
PNG
(CHEMBL3342191)
Show SMILES OC(=O)c1nc(sc1CCOc1ccc(cc1)-n1ncc2cncnc12)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1
Show InChI InChI=1S/C34H26N8O4S2/c43-31(40-33-38-26-6-1-2-7-27(26)47-33)24-5-3-4-20-12-14-41(18-25(20)24)34-39-29(32(44)45)28(48-34)13-15-46-23-10-8-22(9-11-23)42-30-21(17-37-42)16-35-19-36-30/h1-11,16-17,19H,12-15,18H2,(H,44,45)(H,38,40,43)
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90n/an/an/an/an/an/an/an/a



AbbVie Inc

Curated by ChEMBL


Assay Description
Inhibition of BCL-2 (unknown origin) incubated for 1 hr by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50030757
PNG
(CHEMBL3342196)
Show SMILES CN1CCN(CCCNc2ncnc3n(ncc23)-c2ccc(OCCCc3sc(nc3C(O)=O)N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)cc2)CC1
Show InChI InChI=1S/C43H45N11O4S2/c1-51-20-22-52(23-21-51)18-6-17-44-38-32-25-47-54(39(32)46-27-45-38)29-12-14-30(15-13-29)58-24-5-11-36-37(41(56)57)49-43(60-36)53-19-16-28-7-4-8-31(33(28)26-53)40(55)50-42-48-34-9-2-3-10-35(34)59-42/h2-4,7-10,12-15,25,27H,5-6,11,16-24,26H2,1H3,(H,56,57)(H,44,45,46)(H,48,50,55)
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140n/an/an/an/an/an/an/an/a



AbbVie Inc

Curated by ChEMBL


Assay Description
Inhibition of BCL-2 (unknown origin) incubated for 1 hr by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50030761
PNG
(CHEMBL3342192)
Show SMILES OC(=O)c1nc(sc1CCCOc1ccc(cc1)-n1ncc2cncnc12)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1
Show InChI InChI=1S/C35H28N8O4S2/c44-32(41-34-39-27-7-1-2-8-28(27)48-34)25-6-3-5-21-14-15-42(19-26(21)25)35-40-30(33(45)46)29(49-35)9-4-16-47-24-12-10-23(11-13-24)43-31-22(18-38-43)17-36-20-37-31/h1-3,5-8,10-13,17-18,20H,4,9,14-16,19H2,(H,45,46)(H,39,41,44)
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170n/an/an/an/an/an/an/an/a



AbbVie Inc

Curated by ChEMBL


Assay Description
Inhibition of BCL-2 (unknown origin) incubated for 1 hr by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50030745
PNG
(CHEMBL3342185)
Show SMILES CC(C)(C)OC(=O)NN(CC(=O)N(Cc1ccccc1)Cc1ccccc1)C#N
Show InChI InChI=1S/C22H26N4O3/c1-22(2,3)29-21(28)24-26(17-23)16-20(27)25(14-18-10-6-4-7-11-18)15-19-12-8-5-9-13-19/h4-13H,14-16H2,1-3H3,(H,24,28)
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185n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L using Z-Phe-Arg-pNA chromogenic substrate fluorogenic substrate incubated for 30 mins


ACS Med Chem Lett 5: 1076-81 (2014)


Article DOI: 10.1021/ml500238q
BindingDB Entry DOI: 10.7270/Q20P11NT
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50030746
PNG
(CHEMBL3342184)
Show SMILES CN(Cc1ccccc1)C(=O)CN(NC(=O)OC(C)(C)C)C#N
Show InChI InChI=1S/C16H22N4O3/c1-16(2,3)23-15(22)18-20(12-17)11-14(21)19(4)10-13-8-6-5-7-9-13/h5-9H,10-11H2,1-4H3,(H,18,22)
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228n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L using Z-Phe-Arg-pNA chromogenic substrate fluorogenic substrate incubated for 30 mins


ACS Med Chem Lett 5: 1076-81 (2014)


Article DOI: 10.1021/ml500238q
BindingDB Entry DOI: 10.7270/Q20P11NT
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030762
PNG
(CHEMBL3342191)
Show SMILES OC(=O)c1nc(sc1CCOc1ccc(cc1)-n1ncc2cncnc12)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1
Show InChI InChI=1S/C34H26N8O4S2/c43-31(40-33-38-26-6-1-2-7-27(26)47-33)24-5-3-4-20-12-14-41(18-25(20)24)34-39-29(32(44)45)28(48-34)13-15-46-23-10-8-22(9-11-23)42-30-21(17-37-42)16-35-19-36-30/h1-11,16-17,19H,12-15,18H2,(H,44,45)(H,38,40,43)
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320n/an/an/an/an/an/an/an/a



AbbVie Inc

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr in presence of 1% human serum by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030764
PNG
(CHEMBL3342187)
Show SMILES NCc1ccc(OCCCc2sc(nc2C(O)=O)-c2ccc3CCC\C(=N/Nc4nc5ccccc5s4)c3c2)cc1
Show InChI InChI=1S/C31H29N5O3S2/c32-18-19-10-14-22(15-11-19)39-16-4-9-27-28(30(37)38)34-29(40-27)21-13-12-20-5-3-7-24(23(20)17-21)35-36-31-33-25-6-1-2-8-26(25)41-31/h1-2,6,8,10-15,17H,3-5,7,9,16,18,32H2,(H,33,36)(H,37,38)/b35-24+
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n/an/a 3n/an/an/an/an/an/a



Bioprojet-Biotech

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Bcl-xL (unknown origin) measured after 1 hr incubation by fluorescence polarization assay


Bioorg Med Chem 23: 1747-57 (2015)


Article DOI: 10.1016/j.bmc.2015.02.060
BindingDB Entry DOI: 10.7270/Q2F191D6
More data for this
Ligand-Target Pair
G-protein coupled receptor 39


(Homo sapiens (Human))
BDBM50030776
PNG
(CHEMBL3342377)
Show SMILES CNc1nc(NCc2ccc(NC(C)=O)cc2)cc(n1)-c1ccccn1
Show InChI InChI=1S/C19H20N6O/c1-13(26)23-15-8-6-14(7-9-15)12-22-18-11-17(24-19(20-2)25-18)16-5-3-4-10-21-16/h3-11H,12H2,1-2H3,(H,23,26)(H2,20,22,24,25)
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n/an/an/an/a 0.550n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at human GPR39 expressed in HEK293 cells by cAMP assay


ACS Med Chem Lett 5: 1114-8 (2014)


Article DOI: 10.1021/ml500240d
BindingDB Entry DOI: 10.7270/Q2MC91MW
More data for this
Ligand-Target Pair
G-protein coupled receptor 39


(Homo sapiens (Human))
BDBM50030777
PNG
(CHEMBL3342376)
Show SMILES CNc1nc(NCc2ccc(NS(C)(=O)=O)cc2)cc(n1)-c1ccccn1
Show InChI InChI=1S/C18H20N6O2S/c1-19-18-22-16(15-5-3-4-10-20-15)11-17(23-18)21-12-13-6-8-14(9-7-13)24-27(2,25)26/h3-11,24H,12H2,1-2H3,(H2,19,21,22,23)
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n/an/an/an/a 0.180n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at human GPR39 expressed in HEK293 cells by cAMP assay


ACS Med Chem Lett 5: 1114-8 (2014)


Article DOI: 10.1021/ml500240d
BindingDB Entry DOI: 10.7270/Q2MC91MW
More data for this
Ligand-Target Pair
G protein-coupled receptor 39-1b


(Rattus norvegicus)
BDBM50030776
PNG
(CHEMBL3342377)
Show SMILES CNc1nc(NCc2ccc(NC(C)=O)cc2)cc(n1)-c1ccccn1
Show InChI InChI=1S/C19H20N6O/c1-13(26)23-15-8-6-14(7-9-15)12-22-18-11-17(24-19(20-2)25-18)16-5-3-4-10-21-16/h3-11H,12H2,1-2H3,(H,23,26)(H2,20,22,24,25)
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n/an/an/an/a 2n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at rat GPR39 expressed in HEK293 cells by IP1 assay


ACS Med Chem Lett 5: 1114-8 (2014)


Article DOI: 10.1021/ml500240d
BindingDB Entry DOI: 10.7270/Q2MC91MW
More data for this
Ligand-Target Pair
G protein-coupled receptor 39-1b


(Rattus norvegicus)
BDBM50030777
PNG
(CHEMBL3342376)
Show SMILES CNc1nc(NCc2ccc(NS(C)(=O)=O)cc2)cc(n1)-c1ccccn1
Show InChI InChI=1S/C18H20N6O2S/c1-19-18-22-16(15-5-3-4-10-20-15)11-17(23-18)21-12-13-6-8-14(9-7-13)24-27(2,25)26/h3-11,24H,12H2,1-2H3,(H2,19,21,22,23)
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n/an/an/an/a 3n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at rat GPR39 expressed in HEK293 cells by IP1 assay


ACS Med Chem Lett 5: 1114-8 (2014)


Article DOI: 10.1021/ml500240d
BindingDB Entry DOI: 10.7270/Q2MC91MW
More data for this
Ligand-Target Pair
G-protein coupled receptor 39


(Mus musculus)
BDBM50030776
PNG
(CHEMBL3342377)
Show SMILES CNc1nc(NCc2ccc(NC(C)=O)cc2)cc(n1)-c1ccccn1
Show InChI InChI=1S/C19H20N6O/c1-13(26)23-15-8-6-14(7-9-15)12-22-18-11-17(24-19(20-2)25-18)16-5-3-4-10-21-16/h3-11H,12H2,1-2H3,(H,23,26)(H2,20,22,24,25)
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n/an/an/an/a 2n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at mouse GPR39 expressed in HEK293 cells by IP1 assay


ACS Med Chem Lett 5: 1114-8 (2014)


Article DOI: 10.1021/ml500240d
BindingDB Entry DOI: 10.7270/Q2MC91MW
More data for this
Ligand-Target Pair
G-protein coupled receptor 39


(Mus musculus)
BDBM50030777
PNG
(CHEMBL3342376)
Show SMILES CNc1nc(NCc2ccc(NS(C)(=O)=O)cc2)cc(n1)-c1ccccn1
Show InChI InChI=1S/C18H20N6O2S/c1-19-18-22-16(15-5-3-4-10-20-15)11-17(23-18)21-12-13-6-8-14(9-7-13)24-27(2,25)26/h3-11,24H,12H2,1-2H3,(H2,19,21,22,23)
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n/an/an/an/a 8n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at mouse GPR39 expressed in HEK293 cells by IP1 assay


ACS Med Chem Lett 5: 1114-8 (2014)


Article DOI: 10.1021/ml500240d
BindingDB Entry DOI: 10.7270/Q2MC91MW
More data for this
Ligand-Target Pair
G-protein coupled receptor 39


(Homo sapiens (Human))
BDBM50030770
PNG
(CHEMBL3342362)
Show SMILES FC(F)(F)Oc1ccc(CNc2nc(NCC3CC3)cc(n2)-c2ccccn2)cc1
Show InChI InChI=1S/C21H20F3N5O/c22-21(23,24)30-16-8-6-15(7-9-16)13-27-20-28-18(17-3-1-2-10-25-17)11-19(29-20)26-12-14-4-5-14/h1-3,6-11,14H,4-5,12-13H2,(H2,26,27,28,29)
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n/an/an/an/a 600n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at human GPR39 expressed in HEK293 cells by IP1 assay


ACS Med Chem Lett 5: 1114-8 (2014)


Article DOI: 10.1021/ml500240d
BindingDB Entry DOI: 10.7270/Q2MC91MW
More data for this
Ligand-Target Pair
G-protein coupled receptor 39


(Homo sapiens (Human))
BDBM50030767
PNG
(CHEMBL3342365)
Show SMILES CNc1nc(NCC(C)(C)C)cc(n1)-c1ccccn1
Show InChI InChI=1S/C15H21N5/c1-15(2,3)10-18-13-9-12(19-14(16-4)20-13)11-7-5-6-8-17-11/h5-9H,10H2,1-4H3,(H2,16,18,19,20)
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n/an/an/an/a 73n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at human GPR39 expressed in HEK293 cells by IP1 assay


ACS Med Chem Lett 5: 1114-8 (2014)


Article DOI: 10.1021/ml500240d
BindingDB Entry DOI: 10.7270/Q2MC91MW
More data for this
Ligand-Target Pair
G-protein coupled receptor 39


(Homo sapiens (Human))
BDBM50030777
PNG
(CHEMBL3342376)
Show SMILES CNc1nc(NCc2ccc(NS(C)(=O)=O)cc2)cc(n1)-c1ccccn1
Show InChI InChI=1S/C18H20N6O2S/c1-19-18-22-16(15-5-3-4-10-20-15)11-17(23-18)21-12-13-6-8-14(9-7-13)24-27(2,25)26/h3-11,24H,12H2,1-2H3,(H2,19,21,22,23)
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n/an/an/an/a 3n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at human GPR39 expressed in HEK293 cells by IP1 assay


ACS Med Chem Lett 5: 1114-8 (2014)


Article DOI: 10.1021/ml500240d
BindingDB Entry DOI: 10.7270/Q2MC91MW
More data for this
Ligand-Target Pair
G-protein coupled receptor 39


(Homo sapiens (Human))
BDBM50030776
PNG
(CHEMBL3342377)
Show SMILES CNc1nc(NCc2ccc(NC(C)=O)cc2)cc(n1)-c1ccccn1
Show InChI InChI=1S/C19H20N6O/c1-13(26)23-15-8-6-14(7-9-15)12-22-18-11-17(24-19(20-2)25-18)16-5-3-4-10-21-16/h3-11H,12H2,1-2H3,(H,23,26)(H2,20,22,24,25)
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n/an/an/an/a 5n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at human GPR39 expressed in HEK293 cells by IP1 assay


ACS Med Chem Lett 5: 1114-8 (2014)


Article DOI: 10.1021/ml500240d
BindingDB Entry DOI: 10.7270/Q2MC91MW
More data for this
Ligand-Target Pair
G-protein coupled receptor 39


(Mus musculus)
BDBM50030770
PNG
(CHEMBL3342362)
Show SMILES FC(F)(F)Oc1ccc(CNc2nc(NCC3CC3)cc(n2)-c2ccccn2)cc1
Show InChI InChI=1S/C21H20F3N5O/c22-21(23,24)30-16-8-6-15(7-9-16)13-27-20-28-18(17-3-1-2-10-25-17)11-19(29-20)26-12-14-4-5-14/h1-3,6-11,14H,4-5,12-13H2,(H2,26,27,28,29)
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n/an/an/an/a 22n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at mouse GPR39 expressed in HEK293 cells by IP1 assay


ACS Med Chem Lett 5: 1114-8 (2014)


Article DOI: 10.1021/ml500240d
BindingDB Entry DOI: 10.7270/Q2MC91MW
More data for this
Ligand-Target Pair
G-protein coupled receptor 39


(Mus musculus)
BDBM50030767
PNG
(CHEMBL3342365)
Show SMILES CNc1nc(NCC(C)(C)C)cc(n1)-c1ccccn1
Show InChI InChI=1S/C15H21N5/c1-15(2,3)10-18-13-9-12(19-14(16-4)20-13)11-7-5-6-8-17-11/h5-9H,10H2,1-4H3,(H2,16,18,19,20)
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n/an/an/an/a 365n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at mouse GPR39 expressed in HEK293 cells by IP1 assay


ACS Med Chem Lett 5: 1114-8 (2014)


Article DOI: 10.1021/ml500240d
BindingDB Entry DOI: 10.7270/Q2MC91MW
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030757
PNG
(CHEMBL3342196)
Show SMILES CN1CCN(CCCNc2ncnc3n(ncc23)-c2ccc(OCCCc3sc(nc3C(O)=O)N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)cc2)CC1
Show InChI InChI=1S/C43H45N11O4S2/c1-51-20-22-52(23-21-51)18-6-17-44-38-32-25-47-54(39(32)46-27-45-38)29-12-14-30(15-13-29)58-24-5-11-36-37(41(56)57)49-43(60-36)53-19-16-28-7-4-8-31(33(28)26-53)40(55)50-42-48-34-9-2-3-10-35(34)59-42/h2-4,7-10,12-15,25,27H,5-6,11,16-24,26H2,1H3,(H,56,57)(H,44,45,46)(H,48,50,55)
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n/an/an/an/a 20n/an/an/an/a



AbbVie Inc

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) expressed in mcl-1 deficient MEF assessed as induction of cell killing incubated for 48 hrs in presence of 10% ...


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030761
PNG
(CHEMBL3342192)
Show SMILES OC(=O)c1nc(sc1CCCOc1ccc(cc1)-n1ncc2cncnc12)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1
Show InChI InChI=1S/C35H28N8O4S2/c44-32(41-34-39-27-7-1-2-8-28(27)48-34)25-6-3-5-21-14-15-42(19-26(21)25)35-40-30(33(45)46)29(49-35)9-4-16-47-24-12-10-23(11-13-24)43-31-22(18-38-43)17-36-20-37-31/h1-3,5-8,10-13,17-18,20H,4,9,14-16,19H2,(H,45,46)(H,39,41,44)
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n/an/an/an/a 60n/an/an/an/a



AbbVie Inc

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) expressed in mcl-1 deficient MEF assessed as induction of cell killing incubated for 48 hrs in presence of 10% ...


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030762
PNG
(CHEMBL3342191)
Show SMILES OC(=O)c1nc(sc1CCOc1ccc(cc1)-n1ncc2cncnc12)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1
Show InChI InChI=1S/C34H26N8O4S2/c43-31(40-33-38-26-6-1-2-7-27(26)47-33)24-5-3-4-20-12-14-41(18-25(20)24)34-39-29(32(44)45)28(48-34)13-15-46-23-10-8-22(9-11-23)42-30-21(17-37-42)16-35-19-36-30/h1-11,16-17,19H,12-15,18H2,(H,44,45)(H,38,40,43)
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n/an/an/an/a>5.00E+3n/an/an/an/a



AbbVie Inc

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) expressed in mcl-1 deficient MEF assessed as induction of cell killing incubated for 48 hrs in presence of 10% ...


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030764
PNG
(CHEMBL3342187)
Show SMILES NCc1ccc(OCCCc2sc(nc2C(O)=O)-c2ccc3CCC\C(=N/Nc4nc5ccccc5s4)c3c2)cc1
Show InChI InChI=1S/C31H29N5O3S2/c32-18-19-10-14-22(15-11-19)39-16-4-9-27-28(30(37)38)34-29(40-27)21-13-12-20-5-3-7-24(23(20)17-21)35-36-31-33-25-6-1-2-8-26(25)41-31/h1-2,6,8,10-15,17H,3-5,7,9,16,18,32H2,(H,33,36)(H,37,38)/b35-24+
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n/an/an/an/a 48n/an/an/an/a



AbbVie Inc

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) expressed in mcl-1 deficient MEF assessed as induction of cell killing in presence of 10% FBS


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50030741
PNG
(CHEMBL3342134)
Show SMILES CCOC(=O)c1c(C)nc2oc(C(=O)c3ccc(OC)cc3)c(N)c2c1-c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C28H28N2O8/c1-7-37-28(32)20-14(2)30-27-22(21(20)16-12-18(34-4)25(36-6)19(13-16)35-5)23(29)26(38-27)24(31)15-8-10-17(33-3)11-9-15/h8-13H,7,29H2,1-6H3
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n/an/an/an/a 3.40E+3n/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Modulation of BCRP1 mediated drug efflux in mitoxantrone-resistant human MES-SA cells assessed as accumulation of hoechst 33342 incubated for 15 mins...


Bioorg Med Chem 22: 5860-70 (2014)


Article DOI: 10.1016/j.bmc.2014.09.023
BindingDB Entry DOI: 10.7270/Q24F1SBQ
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50030737
PNG
(CHEMBL3342121)
Show SMILES CCCCOC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1-c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C30H32N2O7S/c1-7-8-13-39-30(34)22-16(2)32-29-24(23(22)18-14-20(36-4)27(38-6)21(15-18)37-5)25(31)28(40-29)26(33)17-9-11-19(35-3)12-10-17/h9-12,14-15H,7-8,13,31H2,1-6H3
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n/an/an/an/a 400n/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Modulation of BCRP1 mediated drug efflux in mitoxantrone-resistant human MES-SA cells assessed as accumulation of hoechst 33342 incubated for 15 mins...


Bioorg Med Chem 22: 5860-70 (2014)


Article DOI: 10.1016/j.bmc.2014.09.023
BindingDB Entry DOI: 10.7270/Q24F1SBQ
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030764
PNG
(CHEMBL3342187)
Show SMILES NCc1ccc(OCCCc2sc(nc2C(O)=O)-c2ccc3CCC\C(=N/Nc4nc5ccccc5s4)c3c2)cc1
Show InChI InChI=1S/C31H29N5O3S2/c32-18-19-10-14-22(15-11-19)39-16-4-9-27-28(30(37)38)34-29(40-27)21-13-12-20-5-3-7-24(23(20)17-21)35-36-31-33-25-6-1-2-8-26(25)41-31/h1-2,6,8,10-15,17H,3-5,7,9,16,18,32H2,(H,33,36)(H,37,38)/b35-24+
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n/an/a 1.10n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of biotinylated BIM BH3 26-mer peptide binding to GST-tagged Bcl-xL (unknown origin) pre-incubated for 30 mins followed by peptide additio...


J Med Chem 60: 821-838 (2017)

More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50030735
PNG
(CHEMBL3342113)
Show SMILES CCOC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1-c1ccc(OC)cc1
Show InChI InChI=1S/C26H24N2O5S/c1-5-33-26(30)19-14(2)28-25-21(20(19)15-6-10-17(31-3)11-7-15)22(27)24(34-25)23(29)16-8-12-18(32-4)13-9-16/h6-13H,5,27H2,1-4H3
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n/an/an/an/a 400n/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Modulation of BCRP1 mediated drug efflux in mitoxantrone-resistant human MES-SA cells assessed as accumulation of hoechst 33342 incubated for 15 mins...


Bioorg Med Chem 22: 5860-70 (2014)


Article DOI: 10.1016/j.bmc.2014.09.023
BindingDB Entry DOI: 10.7270/Q24F1SBQ
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50030736
PNG
(CHEMBL3342119)
Show SMILES CCOC(=O)c1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1-c1ccc(OCC)cc1
Show InChI InChI=1S/C27H26N2O5S/c1-5-33-19-13-7-16(8-14-19)21-20(27(31)34-6-2)15(3)29-26-22(21)23(28)25(35-26)24(30)17-9-11-18(32-4)12-10-17/h7-14H,5-6,28H2,1-4H3
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n/an/an/an/a 1.30E+3n/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Modulation of BCRP1 mediated drug efflux in mitoxantrone-resistant human MES-SA cells assessed as accumulation of hoechst 33342 incubated for 15 mins...


Bioorg Med Chem 22: 5860-70 (2014)


Article DOI: 10.1016/j.bmc.2014.09.023
BindingDB Entry DOI: 10.7270/Q24F1SBQ
More data for this
Ligand-Target Pair