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PubMed code 26844689

Compile data set for download or QSAR
Found 22 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
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50005781
PNG
(ALVESPIMYCIN | CHEBI:65324)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O |r,c:7,25,t:17,23,36|
Show InChI InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10+,21-16+/t18-,20+,25+,26+,28-,30+/m1/s1
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n/an/a 24n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human SKBR3 cells

J Med Chem 59: 5563-86 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01106
BindingDB Entry DOI: 10.7270/Q2571GHG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50005781
PNG
(ALVESPIMYCIN | CHEBI:65324)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O |r,c:7,25,t:17,23,36|
Show InChI InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10+,21-16+/t18-,20+,25+,26+,28-,30+/m1/s1
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n/an/a 24n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human SKBR3 cells

J Med Chem 59: 5563-86 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01106
BindingDB Entry DOI: 10.7270/Q2571GHG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50008057
PNG
(BMS-722782 | CHEBI:64153 | TANESPIMYCIN)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(NCC=C)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O |r,c:7,23,t:15,21,34|
Show InChI InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1
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n/an/a 33n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human SKBR3 cells

J Med Chem 59: 5563-86 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01106
BindingDB Entry DOI: 10.7270/Q2571GHG
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50008057
PNG
(BMS-722782 | CHEBI:64153 | TANESPIMYCIN)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(NCC=C)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O |r,c:7,23,t:15,21,34|
Show InChI InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1
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n/an/a 33n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human SKBR3 cells

J Med Chem 59: 5563-86 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01106
BindingDB Entry DOI: 10.7270/Q2571GHG
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))		BDBM50191367
PNG
(17-allylamino-17-demethoxygeldanamycin hydroquinon...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2[NH2+]CC=C |r,w:16.16,t:28|
Show InChI InChI=1S/C31H45N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,35-37H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/p+1/b11-9?,18-10?,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1
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n/an/a 62n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of imatinib-resistant PDGFR D842V mutant (unknown origin) expressed in mouse BA/F3 cells assessed as decrease in cell viability after 48 h...

J Med Chem 59: 5563-86 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01106
BindingDB Entry DOI: 10.7270/Q2571GHG
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))		BDBM50191367
PNG
(17-allylamino-17-demethoxygeldanamycin hydroquinon...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2[NH2+]CC=C |r,w:16.16,t:28|
Show InChI InChI=1S/C31H45N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,35-37H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/p+1/b11-9?,18-10?,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1
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n/an/a 62n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of imatinib-resistant PDGFR D842V mutant (unknown origin) expressed in mouse BA/F3 cells assessed as decrease in cell viability after 48 h...

J Med Chem 59: 5563-86 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01106
BindingDB Entry DOI: 10.7270/Q2571GHG
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50439621
PNG
(GANETESPIB | STA-9090)
Show SMILES CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3n(C)ccc3c2)c(O)cc1O
Show InChI InChI=1S/C20H20N4O3/c1-11(2)14-9-15(18(26)10-17(14)25)19-21-22-20(27)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,25-26H,1-3H3,(H,22,27)
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n/an/a 63n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human MG63 cells

J Med Chem 59: 5563-86 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01106
BindingDB Entry DOI: 10.7270/Q2571GHG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50439621
PNG
(GANETESPIB | STA-9090)
Show SMILES CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3n(C)ccc3c2)c(O)cc1O
Show InChI InChI=1S/C20H20N4O3/c1-11(2)14-9-15(18(26)10-17(14)25)19-21-22-20(27)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,25-26H,1-3H3,(H,22,27)
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n/an/a 63n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human MG63 cells

J Med Chem 59: 5563-86 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01106
BindingDB Entry DOI: 10.7270/Q2571GHG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50008059
PNG
(CHEBI:5292 | GELDANAMYCIN)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O |r,c:7,21,t:13,19,32|
Show InChI InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1
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n/an/a 70n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human SKBR3 cells

J Med Chem 59: 5563-86 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01106
BindingDB Entry DOI: 10.7270/Q2571GHG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50008059
PNG
(CHEBI:5292 | GELDANAMYCIN)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O |r,c:7,21,t:13,19,32|
Show InChI InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1
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n/an/a 70n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human SKBR3 cells

J Med Chem 59: 5563-86 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01106
BindingDB Entry DOI: 10.7270/Q2571GHG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50191367
PNG
(17-allylamino-17-demethoxygeldanamycin hydroquinon...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2[NH2+]CC=C |r,w:16.16,t:28|
Show InChI InChI=1S/C31H45N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,35-37H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/p+1/b11-9?,18-10?,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1
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n/an/a 307n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human MM1S cells by BODIPY-AG fluorescence polarization assay

J Med Chem 59: 5563-86 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01106
BindingDB Entry DOI: 10.7270/Q2571GHG
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha/90-beta


(Homo sapiens (Human))		BDBM50191367
PNG
(17-allylamino-17-demethoxygeldanamycin hydroquinon...)
Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2[NH2+]CC=C |r,w:16.16,t:28|
Show InChI InChI=1S/C31H45N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,35-37H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/p+1/b11-9?,18-10?,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1
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n/an/a 307n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Hsp90 in human MM1S cells by BODIPY-AG fluorescence polarization assay

J Med Chem 59: 5563-86 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01106
BindingDB Entry DOI: 10.7270/Q2571GHG
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))		BDBM13530
PNG
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)
Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1
Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
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n/an/a 642n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of imatinib-resistant PDGFR D842V mutant (unknown origin) expressed in mouse BA/F3 cells assessed as decrease in cell viability after 48 h...

J Med Chem 59: 5563-86 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01106
BindingDB Entry DOI: 10.7270/Q2571GHG
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))		BDBM13530
PNG
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)
Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1
Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
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n/an/a 642n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of imatinib-resistant PDGFR D842V mutant (unknown origin) expressed in mouse BA/F3 cells assessed as decrease in cell viability after 48 h...

J Med Chem 59: 5563-86 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01106
BindingDB Entry DOI: 10.7270/Q2571GHG
More data for this
Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50008059
PNG
(CHEBI:5292 | GELDANAMYCIN)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O |r,c:7,21,t:13,19,32|
Show InChI InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of imatinib-resistant BCR-ABL T315I mutant (unknown origin) expressed in mouse BA/F3 cells assessed as decrease in cell viability after 48...

J Med Chem 59: 5563-86 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01106
BindingDB Entry DOI: 10.7270/Q2571GHG
More data for this
Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50008059
PNG
(CHEBI:5292 | GELDANAMYCIN)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O |r,c:7,21,t:13,19,32|
Show InChI InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1
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PubMed
n/an/a 1.00E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of imatinib-resistant BCR-ABL T315I mutant (unknown origin) expressed in mouse BA/F3 cells assessed as decrease in cell viability after 48...

J Med Chem 59: 5563-86 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01106
BindingDB Entry DOI: 10.7270/Q2571GHG
More data for this
Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50008057
PNG
(BMS-722782 | CHEBI:64153 | TANESPIMYCIN)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(NCC=C)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O |r,c:7,23,t:15,21,34|
Show InChI InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of imatinib-resistant BCR-ABL T315I mutant (unknown origin) expressed in mouse BA/F3 cells assessed as decrease in cell viability after 48...

J Med Chem 59: 5563-86 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01106
BindingDB Entry DOI: 10.7270/Q2571GHG
More data for this
Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50008057
PNG
(BMS-722782 | CHEBI:64153 | TANESPIMYCIN)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(NCC=C)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O |r,c:7,23,t:15,21,34|
Show InChI InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of imatinib-resistant BCR-ABL T315I mutant (unknown origin) expressed in mouse BA/F3 cells assessed as decrease in cell viability after 48...

J Med Chem 59: 5563-86 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01106
BindingDB Entry DOI: 10.7270/Q2571GHG
More data for this
Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50008057
PNG
(BMS-722782 | CHEBI:64153 | TANESPIMYCIN)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(NCC=C)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O |r,c:7,23,t:15,21,34|
Show InChI InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of BCR-ABL (unknown origin) expressed in mouse BA/F3 cells assessed as decrease in cell viability after 48 hrs by trypan blue exclusion as...

J Med Chem 59: 5563-86 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01106
BindingDB Entry DOI: 10.7270/Q2571GHG
More data for this
Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50008057
PNG
(BMS-722782 | CHEBI:64153 | TANESPIMYCIN)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(NCC=C)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O |r,c:7,23,t:15,21,34|
Show InChI InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of BCR-ABL (unknown origin) expressed in mouse BA/F3 cells assessed as decrease in cell viability after 48 hrs by trypan blue exclusion as...

J Med Chem 59: 5563-86 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01106
BindingDB Entry DOI: 10.7270/Q2571GHG
More data for this
Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50008059
PNG
(CHEBI:5292 | GELDANAMYCIN)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O |r,c:7,21,t:13,19,32|
Show InChI InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1
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PubMed
n/an/a 5.00E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of BCR-ABL (unknown origin) expressed in mouse BA/F3 cells assessed as decrease in cell viability after 48 hrs by trypan blue exclusion as...

J Med Chem 59: 5563-86 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01106
BindingDB Entry DOI: 10.7270/Q2571GHG
More data for this
Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50008059
PNG
(CHEBI:5292 | GELDANAMYCIN)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O |r,c:7,21,t:13,19,32|
Show InChI InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1
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PubMed
n/an/a 5.00E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of BCR-ABL (unknown origin) expressed in mouse BA/F3 cells assessed as decrease in cell viability after 48 hrs by trypan blue exclusion as...

J Med Chem 59: 5563-86 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01106
BindingDB Entry DOI: 10.7270/Q2571GHG
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%