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Compile Data Set for Download or QSAR

Found 5 hits from Department of Medicine, Sloan-Kettering Institute for Cancer Research, New York, NY 10021, USA.   
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
Heat Shock Protein 90 (Hsp90)


(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
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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PC sid
PDB
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PDB
Article
PubMed
n/an/a 200n/an/an/an/an/an/a



Department of Medicine, Sloan-Kettering Institute for Cancer Research, New York, NY 10021, USA.

Curated by ChEMBL


Assay Description
Inhibition of steady-state expression of Raf-1 in MCF-7 breast cancer cells


Bioorg Med Chem Lett 9: 1233-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00185-7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (human))
BDBM50217542
PNG
(CHEMBL1627820)
Show SMILES CO[C@@H]1C[C@@H](C)CC2=C(NCC#CC[C@@H]3C[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@]4(C)[C@H]3O)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
Show InChI InChI=1S/C50H65N3O10/c1-27-21-37-43(52-20-9-8-12-32-25-38-36-16-14-31-24-33(54)15-17-34(31)35(36)18-19-50(38,5)47(32)58)40(55)26-39(45(37)57)53-48(59)28(2)11-10-13-41(61-6)46(63-49(51)60)30(4)23-29(3)44(56)42(22-27)62-7/h10-11,13,15,17,23-24,26-27,29,32,35-36,38,41-42,44,46-47,52,54,56,58H,12,14,16,18-22,25H2,1-7H3,(H2,51,60)(H,53,59)/b13-10-,28-11+,30-23+/t27-,29+,32+,35+,36+,38-,41+,42+,44-,46+,47-,50-/m0/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



Department of Medicine, Sloan-Kettering Institute for Cancer Research, New York, NY 10021, USA.

Curated by ChEMBL


Assay Description
Inhibition of steady-state expression of Raf-1 in MCF-7 breast cancer cells


Bioorg Med Chem Lett 9: 1233-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00185-7
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (human))
BDBM50217541
PNG
(CHEMBL1628157)
Show SMILES CO[C@@H]1C[C@@H](C)CC2=C(NC\C=C\C[C@@H]3C[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@]4(C)[C@H]3O)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
Show InChI InChI=1S/C50H67N3O10/c1-27-21-37-43(52-20-9-8-12-32-25-38-36-16-14-31-24-33(54)15-17-34(31)35(36)18-19-50(38,5)47(32)58)40(55)26-39(45(37)57)53-48(59)28(2)11-10-13-41(61-6)46(63-49(51)60)30(4)23-29(3)44(56)42(22-27)62-7/h8-11,13,15,17,23-24,26-27,29,32,35-36,38,41-42,44,46-47,52,54,56,58H,12,14,16,18-22,25H2,1-7H3,(H2,51,60)(H,53,59)/b9-8+,13-10-,28-11+,30-23+/t27-,29+,32+,35+,36+,38-,41+,42+,44-,46+,47-,50-/m0/s1
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PubMed
n/an/a 1.50E+3n/an/an/an/an/an/a



Department of Medicine, Sloan-Kettering Institute for Cancer Research, New York, NY 10021, USA.

Curated by ChEMBL


Assay Description
Inhibition of steady-state expression of Raf-1 in MCF-7 breast cancer cells


Bioorg Med Chem Lett 9: 1233-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00185-7
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (human))
BDBM50217540
PNG
(CHEMBL1628044)
Show SMILES CO[C@@H]1C[C@@H](C)CC2=C(NCCCC[C@@H]3C[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@]4(C)[C@H]3O)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
Show InChI InChI=1S/C50H69N3O10/c1-27-21-37-43(52-20-9-8-12-32-25-38-36-16-14-31-24-33(54)15-17-34(31)35(36)18-19-50(38,5)47(32)58)40(55)26-39(45(37)57)53-48(59)28(2)11-10-13-41(61-6)46(63-49(51)60)30(4)23-29(3)44(56)42(22-27)62-7/h10-11,13,15,17,23-24,26-27,29,32,35-36,38,41-42,44,46-47,52,54,56,58H,8-9,12,14,16,18-22,25H2,1-7H3,(H2,51,60)(H,53,59)/b13-10-,28-11+,30-23+/t27-,29+,32+,35+,36+,38-,41+,42+,44-,46+,47-,50-/m0/s1
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n/an/a>2.00E+6n/an/an/an/an/an/a



Department of Medicine, Sloan-Kettering Institute for Cancer Research, New York, NY 10021, USA.

Curated by ChEMBL


Assay Description
Inhibition of steady-state expression of Raf-1 in MCF-7 breast cancer cells


Bioorg Med Chem Lett 9: 1233-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00185-7
More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (human))
BDBM50217539
PNG
(CHEMBL1628128)
Show SMILES CO[C@@H]1C[C@@H](C)CC2=C(NCCC[C@@H]3C[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@]4(C)[C@H]3O)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
Show InChI InChI=1S/C49H67N3O10/c1-26-20-36-42(51-19-9-11-31-24-37-35-15-13-30-23-32(53)14-16-33(30)34(35)17-18-49(37,5)46(31)57)39(54)25-38(44(36)56)52-47(58)27(2)10-8-12-40(60-6)45(62-48(50)59)29(4)22-28(3)43(55)41(21-26)61-7/h8,10,12,14,16,22-23,25-26,28,31,34-35,37,40-41,43,45-46,51,53,55,57H,9,11,13,15,17-21,24H2,1-7H3,(H2,50,59)(H,52,58)/b12-8-,27-10+,29-22+/t26-,28+,31+,34+,35+,37-,40+,41+,43-,45+,46-,49-/m0/s1
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PubMed
n/an/a>2.00E+6n/an/an/an/an/an/a



Department of Medicine, Sloan-Kettering Institute for Cancer Research, New York, NY 10021, USA.

Curated by ChEMBL


Assay Description
Inhibition of steady-state expression of Raf-1 in MCF-7 breast cancer cells


Bioorg Med Chem Lett 9: 1233-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00185-7
More data for this
Ligand-Target Pair