Found 11 hits for monomerid = 50450704 Target/Host (Institution) | Ligand | Target/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 | pH | Temp °C |
Heat Shock Protein 90 (Hsp90)
(Homo sapiens (Human)) | BDBM50450704
(CHEMBL560895 | SNX-2112)Show SMILES CC1(C)Cc2c(c(nn2-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)C(F)(F)F)C(=O)C1 |r,wU:18.18,wD:21.22,(-2.35,-2,;-2.38,-.77,;-3.43,-.12,;-1.03,-1.55,;.3,-.77,;.3,.77,;1.76,1.24,;2.66,.02,;1.76,-1.24,;2.24,-2.7,;1.13,-3.76,;1.5,-5.26,;2.98,-5.68,;3.35,-7.18,;4.53,-7.52,;2.46,-8.03,;4.09,-4.62,;5.57,-5.04,;6.68,-3.97,;6.3,-2.47,;7.41,-1.4,;8.89,-1.82,;9.77,-.96,;9.27,-3.32,;8.16,-4.39,;3.72,-3.12,;2.24,2.7,;3.44,2.95,;1.41,3.61,;2.62,3.87,;-1.03,1.55,;-1.03,2.79,;-2.38,.77,)| Show InChI InChI=1S/C23H27F3N4O3/c1-22(2)10-17-19(18(32)11-22)20(23(24,25)26)29-30(17)13-5-8-15(21(27)33)16(9-13)28-12-3-6-14(31)7-4-12/h5,8-9,12,14,28,31H,3-4,6-7,10-11H2,1-2H3,(H2,27,33)/t12-,14- | PDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
antibodypedia antibodypedia GoogleScholar AffyNet
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| PDB Article PubMed
| n/a | n/a | 34 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description Inhibition of FITC-geldanamycin binding to human His-tagged HSP90alpha N-terminal domain (1 to 236 residues) expressed in Escherichia coli BL21star (... |
J Med Chem 61: 9513-9533 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00800 BindingDB Entry DOI: 10.7270/Q2BK1FZW |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Heat Shock Protein 90 (Hsp90)
(Homo sapiens (Human)) | BDBM50450704
(CHEMBL560895 | SNX-2112)Show SMILES CC1(C)Cc2c(c(nn2-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)C(F)(F)F)C(=O)C1 |r,wU:18.18,wD:21.22,(-2.35,-2,;-2.38,-.77,;-3.43,-.12,;-1.03,-1.55,;.3,-.77,;.3,.77,;1.76,1.24,;2.66,.02,;1.76,-1.24,;2.24,-2.7,;1.13,-3.76,;1.5,-5.26,;2.98,-5.68,;3.35,-7.18,;4.53,-7.52,;2.46,-8.03,;4.09,-4.62,;5.57,-5.04,;6.68,-3.97,;6.3,-2.47,;7.41,-1.4,;8.89,-1.82,;9.77,-.96,;9.27,-3.32,;8.16,-4.39,;3.72,-3.12,;2.24,2.7,;3.44,2.95,;1.41,3.61,;2.62,3.87,;-1.03,1.55,;-1.03,2.79,;-2.38,.77,)| Show InChI InChI=1S/C23H27F3N4O3/c1-22(2)10-17-19(18(32)11-22)20(23(24,25)26)29-30(17)13-5-8-15(21(27)33)16(9-13)28-12-3-6-14(31)7-4-12/h5,8-9,12,14,28,31H,3-4,6-7,10-11H2,1-2H3,(H2,27,33)/t12-,14- | PDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
antibodypedia antibodypedia GoogleScholar AffyNet
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PC cid PC sid PDB UniChem
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| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Serenex Inc
Curated by ChEMBL
| Assay Description Inhibition of Hsp90 in human A375 cells assessed as Hsp70 induction after 24 hrs by high content screening |
J Med Chem 52: 4288-305 (2009)
Article DOI: 10.1021/jm900230j BindingDB Entry DOI: 10.7270/Q2MK6GQJ |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Heat Shock Protein 90 (Hsp90)
(Homo sapiens (Human)) | BDBM50450704
(CHEMBL560895 | SNX-2112)Show SMILES CC1(C)Cc2c(c(nn2-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)C(F)(F)F)C(=O)C1 |r,wU:18.18,wD:21.22,(-2.35,-2,;-2.38,-.77,;-3.43,-.12,;-1.03,-1.55,;.3,-.77,;.3,.77,;1.76,1.24,;2.66,.02,;1.76,-1.24,;2.24,-2.7,;1.13,-3.76,;1.5,-5.26,;2.98,-5.68,;3.35,-7.18,;4.53,-7.52,;2.46,-8.03,;4.09,-4.62,;5.57,-5.04,;6.68,-3.97,;6.3,-2.47,;7.41,-1.4,;8.89,-1.82,;9.77,-.96,;9.27,-3.32,;8.16,-4.39,;3.72,-3.12,;2.24,2.7,;3.44,2.95,;1.41,3.61,;2.62,3.87,;-1.03,1.55,;-1.03,2.79,;-2.38,.77,)| Show InChI InChI=1S/C23H27F3N4O3/c1-22(2)10-17-19(18(32)11-22)20(23(24,25)26)29-30(17)13-5-8-15(21(27)33)16(9-13)28-12-3-6-14(31)7-4-12/h5,8-9,12,14,28,31H,3-4,6-7,10-11H2,1-2H3,(H2,27,33)/t12-,14- | PDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
antibodypedia antibodypedia GoogleScholar AffyNet
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PC cid PC sid PDB UniChem
| PDB Article PubMed
| n/a | n/a | 41 | n/a | n/a | n/a | n/a | n/a | n/a |
Serenex Inc
Curated by ChEMBL
| Assay Description Inhibition of Hsp90 in human AU565 cells assessed as pERK degradation after 24 hrs by high content screening |
J Med Chem 52: 4288-305 (2009)
Article DOI: 10.1021/jm900230j BindingDB Entry DOI: 10.7270/Q2MK6GQJ |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Heat Shock Protein 90 (Hsp90)
(Homo sapiens (Human)) | BDBM50450704
(CHEMBL560895 | SNX-2112)Show SMILES CC1(C)Cc2c(c(nn2-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)C(F)(F)F)C(=O)C1 |r,wU:18.18,wD:21.22,(-2.35,-2,;-2.38,-.77,;-3.43,-.12,;-1.03,-1.55,;.3,-.77,;.3,.77,;1.76,1.24,;2.66,.02,;1.76,-1.24,;2.24,-2.7,;1.13,-3.76,;1.5,-5.26,;2.98,-5.68,;3.35,-7.18,;4.53,-7.52,;2.46,-8.03,;4.09,-4.62,;5.57,-5.04,;6.68,-3.97,;6.3,-2.47,;7.41,-1.4,;8.89,-1.82,;9.77,-.96,;9.27,-3.32,;8.16,-4.39,;3.72,-3.12,;2.24,2.7,;3.44,2.95,;1.41,3.61,;2.62,3.87,;-1.03,1.55,;-1.03,2.79,;-2.38,.77,)| Show InChI InChI=1S/C23H27F3N4O3/c1-22(2)10-17-19(18(32)11-22)20(23(24,25)26)29-30(17)13-5-8-15(21(27)33)16(9-13)28-12-3-6-14(31)7-4-12/h5,8-9,12,14,28,31H,3-4,6-7,10-11H2,1-2H3,(H2,27,33)/t12-,14- | PDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
antibodypedia antibodypedia GoogleScholar AffyNet
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PC cid PC sid PDB UniChem
| PDB Article PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Serenex Inc
Curated by ChEMBL
| Assay Description Inhibition of Hsp90 in human A375 cells assessed as pS6 degradation after 24 hrs by high content screening |
J Med Chem 52: 4288-305 (2009)
Article DOI: 10.1021/jm900230j BindingDB Entry DOI: 10.7270/Q2MK6GQJ |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Heat Shock Protein 90 (Hsp90)
(Homo sapiens (Human)) | BDBM50450704
(CHEMBL560895 | SNX-2112)Show SMILES CC1(C)Cc2c(c(nn2-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)C(F)(F)F)C(=O)C1 |r,wU:18.18,wD:21.22,(-2.35,-2,;-2.38,-.77,;-3.43,-.12,;-1.03,-1.55,;.3,-.77,;.3,.77,;1.76,1.24,;2.66,.02,;1.76,-1.24,;2.24,-2.7,;1.13,-3.76,;1.5,-5.26,;2.98,-5.68,;3.35,-7.18,;4.53,-7.52,;2.46,-8.03,;4.09,-4.62,;5.57,-5.04,;6.68,-3.97,;6.3,-2.47,;7.41,-1.4,;8.89,-1.82,;9.77,-.96,;9.27,-3.32,;8.16,-4.39,;3.72,-3.12,;2.24,2.7,;3.44,2.95,;1.41,3.61,;2.62,3.87,;-1.03,1.55,;-1.03,2.79,;-2.38,.77,)| Show InChI InChI=1S/C23H27F3N4O3/c1-22(2)10-17-19(18(32)11-22)20(23(24,25)26)29-30(17)13-5-8-15(21(27)33)16(9-13)28-12-3-6-14(31)7-4-12/h5,8-9,12,14,28,31H,3-4,6-7,10-11H2,1-2H3,(H2,27,33)/t12-,14- | PDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
antibodypedia antibodypedia GoogleScholar AffyNet
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PC cid PC sid PDB UniChem
| PDB Article PubMed
| n/a | n/a | 1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Serenex Inc
Curated by ChEMBL
| Assay Description Inhibition of Hsp90 in human AU565 cells assessed as Her2 degradation after 24 hrs by high content screening |
J Med Chem 52: 4288-305 (2009)
Article DOI: 10.1021/jm900230j BindingDB Entry DOI: 10.7270/Q2MK6GQJ |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Heat shock protein 75 kDa, mitochondrial
(Homo sapiens (Human)) | BDBM50450704
(CHEMBL560895 | SNX-2112)Show SMILES CC1(C)Cc2c(c(nn2-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)C(F)(F)F)C(=O)C1 |r,wU:18.18,wD:21.22,(-2.35,-2,;-2.38,-.77,;-3.43,-.12,;-1.03,-1.55,;.3,-.77,;.3,.77,;1.76,1.24,;2.66,.02,;1.76,-1.24,;2.24,-2.7,;1.13,-3.76,;1.5,-5.26,;2.98,-5.68,;3.35,-7.18,;4.53,-7.52,;2.46,-8.03,;4.09,-4.62,;5.57,-5.04,;6.68,-3.97,;6.3,-2.47,;7.41,-1.4,;8.89,-1.82,;9.77,-.96,;9.27,-3.32,;8.16,-4.39,;3.72,-3.12,;2.24,2.7,;3.44,2.95,;1.41,3.61,;2.62,3.87,;-1.03,1.55,;-1.03,2.79,;-2.38,.77,)| Show InChI InChI=1S/C23H27F3N4O3/c1-22(2)10-17-19(18(32)11-22)20(23(24,25)26)29-30(17)13-5-8-15(21(27)33)16(9-13)28-12-3-6-14(31)7-4-12/h5,8-9,12,14,28,31H,3-4,6-7,10-11H2,1-2H3,(H2,27,33)/t12-,14- | PDB
KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
antibodypedia GoogleScholar AffyNet
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PC cid PC sid PDB UniChem
| | n/a | n/a | 791 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50450704
(CHEMBL560895 | SNX-2112)Show SMILES CC1(C)Cc2c(c(nn2-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)C(F)(F)F)C(=O)C1 |r,wU:18.18,wD:21.22,(-2.35,-2,;-2.38,-.77,;-3.43,-.12,;-1.03,-1.55,;.3,-.77,;.3,.77,;1.76,1.24,;2.66,.02,;1.76,-1.24,;2.24,-2.7,;1.13,-3.76,;1.5,-5.26,;2.98,-5.68,;3.35,-7.18,;4.53,-7.52,;2.46,-8.03,;4.09,-4.62,;5.57,-5.04,;6.68,-3.97,;6.3,-2.47,;7.41,-1.4,;8.89,-1.82,;9.77,-.96,;9.27,-3.32,;8.16,-4.39,;3.72,-3.12,;2.24,2.7,;3.44,2.95,;1.41,3.61,;2.62,3.87,;-1.03,1.55,;-1.03,2.79,;-2.38,.77,)| Show InChI InChI=1S/C23H27F3N4O3/c1-22(2)10-17-19(18(32)11-22)20(23(24,25)26)29-30(17)13-5-8-15(21(27)33)16(9-13)28-12-3-6-14(31)7-4-12/h5,8-9,12,14,28,31H,3-4,6-7,10-11H2,1-2H3,(H2,27,33)/t12-,14- | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
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PC cid PC sid PDB UniChem
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| n/a | n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description Displacement of FITC-geldanamycin from HSP90alpha (unknown origin) after 5 hrs by fluorescence polarization assay |
J Med Chem 63: 1798-1822 (2020)
Article DOI: 10.1021/acs.jmedchem.9b00940 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM50450704
(CHEMBL560895 | SNX-2112)Show SMILES CC1(C)Cc2c(c(nn2-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)C(F)(F)F)C(=O)C1 |r,wU:18.18,wD:21.22,(-2.35,-2,;-2.38,-.77,;-3.43,-.12,;-1.03,-1.55,;.3,-.77,;.3,.77,;1.76,1.24,;2.66,.02,;1.76,-1.24,;2.24,-2.7,;1.13,-3.76,;1.5,-5.26,;2.98,-5.68,;3.35,-7.18,;4.53,-7.52,;2.46,-8.03,;4.09,-4.62,;5.57,-5.04,;6.68,-3.97,;6.3,-2.47,;7.41,-1.4,;8.89,-1.82,;9.77,-.96,;9.27,-3.32,;8.16,-4.39,;3.72,-3.12,;2.24,2.7,;3.44,2.95,;1.41,3.61,;2.62,3.87,;-1.03,1.55,;-1.03,2.79,;-2.38,.77,)| Show InChI InChI=1S/C23H27F3N4O3/c1-22(2)10-17-19(18(32)11-22)20(23(24,25)26)29-30(17)13-5-8-15(21(27)33)16(9-13)28-12-3-6-14(31)7-4-12/h5,8-9,12,14,28,31H,3-4,6-7,10-11H2,1-2H3,(H2,27,33)/t12-,14- | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
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PC cid PC sid PDB UniChem
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| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50450704
(CHEMBL560895 | SNX-2112)Show SMILES CC1(C)Cc2c(c(nn2-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)C(F)(F)F)C(=O)C1 |r,wU:18.18,wD:21.22,(-2.35,-2,;-2.38,-.77,;-3.43,-.12,;-1.03,-1.55,;.3,-.77,;.3,.77,;1.76,1.24,;2.66,.02,;1.76,-1.24,;2.24,-2.7,;1.13,-3.76,;1.5,-5.26,;2.98,-5.68,;3.35,-7.18,;4.53,-7.52,;2.46,-8.03,;4.09,-4.62,;5.57,-5.04,;6.68,-3.97,;6.3,-2.47,;7.41,-1.4,;8.89,-1.82,;9.77,-.96,;9.27,-3.32,;8.16,-4.39,;3.72,-3.12,;2.24,2.7,;3.44,2.95,;1.41,3.61,;2.62,3.87,;-1.03,1.55,;-1.03,2.79,;-2.38,.77,)| Show InChI InChI=1S/C23H27F3N4O3/c1-22(2)10-17-19(18(32)11-22)20(23(24,25)26)29-30(17)13-5-8-15(21(27)33)16(9-13)28-12-3-6-14(31)7-4-12/h5,8-9,12,14,28,31H,3-4,6-7,10-11H2,1-2H3,(H2,27,33)/t12-,14- | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
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PC cid PC sid PDB UniChem
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| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Heat shock protein 90 beta
(Canis familiaris) | BDBM50450704
(CHEMBL560895 | SNX-2112)Show SMILES CC1(C)Cc2c(c(nn2-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)C(F)(F)F)C(=O)C1 |r,wU:18.18,wD:21.22,(-2.35,-2,;-2.38,-.77,;-3.43,-.12,;-1.03,-1.55,;.3,-.77,;.3,.77,;1.76,1.24,;2.66,.02,;1.76,-1.24,;2.24,-2.7,;1.13,-3.76,;1.5,-5.26,;2.98,-5.68,;3.35,-7.18,;4.53,-7.52,;2.46,-8.03,;4.09,-4.62,;5.57,-5.04,;6.68,-3.97,;6.3,-2.47,;7.41,-1.4,;8.89,-1.82,;9.77,-.96,;9.27,-3.32,;8.16,-4.39,;3.72,-3.12,;2.24,2.7,;3.44,2.95,;1.41,3.61,;2.62,3.87,;-1.03,1.55,;-1.03,2.79,;-2.38,.77,)| Show InChI InChI=1S/C23H27F3N4O3/c1-22(2)10-17-19(18(32)11-22)20(23(24,25)26)29-30(17)13-5-8-15(21(27)33)16(9-13)28-12-3-6-14(31)7-4-12/h5,8-9,12,14,28,31H,3-4,6-7,10-11H2,1-2H3,(H2,27,33)/t12-,14- | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
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PC cid PC sid PDB UniChem
| | n/a | n/a | 484 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this Ligand-Target Pair | |
Endoplasmin
(Homo sapiens (Human)) | BDBM50450704
(CHEMBL560895 | SNX-2112)Show SMILES CC1(C)Cc2c(c(nn2-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)C(F)(F)F)C(=O)C1 |r,wU:18.18,wD:21.22,(-2.35,-2,;-2.38,-.77,;-3.43,-.12,;-1.03,-1.55,;.3,-.77,;.3,.77,;1.76,1.24,;2.66,.02,;1.76,-1.24,;2.24,-2.7,;1.13,-3.76,;1.5,-5.26,;2.98,-5.68,;3.35,-7.18,;4.53,-7.52,;2.46,-8.03,;4.09,-4.62,;5.57,-5.04,;6.68,-3.97,;6.3,-2.47,;7.41,-1.4,;8.89,-1.82,;9.77,-.96,;9.27,-3.32,;8.16,-4.39,;3.72,-3.12,;2.24,2.7,;3.44,2.95,;1.41,3.61,;2.62,3.87,;-1.03,1.55,;-1.03,2.79,;-2.38,.77,)| Show InChI InChI=1S/C23H27F3N4O3/c1-22(2)10-17-19(18(32)11-22)20(23(24,25)26)29-30(17)13-5-8-15(21(27)33)16(9-13)28-12-3-6-14(31)7-4-12/h5,8-9,12,14,28,31H,3-4,6-7,10-11H2,1-2H3,(H2,27,33)/t12-,14- | PDB
UniProtKB/SwissProt UniProtKB/TrEMBL
antibodypedia GoogleScholar AffyNet
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PC cid PC sid PDB UniChem
| Article PubMed
| n/a | n/a | n/a | 484 | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University
Curated by ChEMBL
| Assay Description Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 5 hrs by fluorescence polarization assay |
J Med Chem 63: 1798-1822 (2020)
Article DOI: 10.1021/acs.jmedchem.9b00940 |
More data for this Ligand-Target Pair | |