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BDBM50005782 ATI-13387X::ONALESPIB

SMILES: CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O

InChI Key: InChIKey=IFRGXKKQHBVPCQ-UHFFFAOYSA-N

Data: 6 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50005782   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM50005782
PNG
(ATI-13387X | ONALESPIB)
Show SMILES CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O
Show InChI InChI=1S/C24H31N3O3/c1-16(2)20-11-21(23(29)12-22(20)28)24(30)27-14-18-5-4-17(10-19(18)15-27)13-26-8-6-25(3)7-9-26/h4-5,10-12,16,28-29H,6-9,13-15H2,1-3H3
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n/an/a 350n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of full-length HSP90 (unknown origin) expressed in Escherichia coli assessed as inhibition of ATPase activity after 3 hrs by spectrophotom...


Eur J Med Chem 79: 399-412 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.061
BindingDB Entry DOI: 10.7270/Q2QJ7JTP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM50005782
PNG
(ATI-13387X | ONALESPIB)
Show SMILES CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O
Show InChI InChI=1S/C24H31N3O3/c1-16(2)20-11-21(23(29)12-22(20)28)24(30)27-14-18-5-4-17(10-19(18)15-27)13-26-8-6-25(3)7-9-26/h4-5,10-12,16,28-29H,6-9,13-15H2,1-3H3
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n/an/a 30n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of FITC-geldanamycin from HSP90 (unknown origin) after 30 mins by fluorescence polarization assay


Eur J Med Chem 79: 399-412 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.061
BindingDB Entry DOI: 10.7270/Q2QJ7JTP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50005782
PNG
(ATI-13387X | ONALESPIB)
Show SMILES CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O
Show InChI InChI=1S/C24H31N3O3/c1-16(2)20-11-21(23(29)12-22(20)28)24(30)27-14-18-5-4-17(10-19(18)15-27)13-26-8-6-25(3)7-9-26/h4-5,10-12,16,28-29H,6-9,13-15H2,1-3H3
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n/an/a 150n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant full-length HSP90 ATPase activity N-terminal domain (9 to 236 residues) (unknown origin) expressed in Escherichia coli BL21...


J Med Chem 63: 1281-1297 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01659
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (Human))
BDBM50005782
PNG
(ATI-13387X | ONALESPIB)
Show SMILES CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O
Show InChI InChI=1S/C24H31N3O3/c1-16(2)20-11-21(23(29)12-22(20)28)24(30)27-14-18-5-4-17(10-19(18)15-27)13-26-8-6-25(3)7-9-26/h4-5,10-12,16,28-29H,6-9,13-15H2,1-3H3
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n/an/a 22n/an/an/an/an/an/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
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50005782
PNG
(ATI-13387X | ONALESPIB)
Show SMILES CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O
Show InChI InChI=1S/C24H31N3O3/c1-16(2)20-11-21(23(29)12-22(20)28)24(30)27-14-18-5-4-17(10-19(18)15-27)13-26-8-6-25(3)7-9-26/h4-5,10-12,16,28-29H,6-9,13-15H2,1-3H3
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n/an/a 20n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of FITC-geldanamycin binding to recombinant human full-length C-terminal His-tagged HSP90alpha N-terminal domain (1 to 732 residues) expre...


Eur J Med Chem 167: 485-498 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.014
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50005782
PNG
(ATI-13387X | ONALESPIB)
Show SMILES CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O
Show InChI InChI=1S/C24H31N3O3/c1-16(2)20-11-21(23(29)12-22(20)28)24(30)27-14-18-5-4-17(10-19(18)15-27)13-26-8-6-25(3)7-9-26/h4-5,10-12,16,28-29H,6-9,13-15H2,1-3H3
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Reactome pathway
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n/an/a 14n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of FITC-labeled geldanamycin binding to recombinant HSP90alpha (unknown origin) after 1 hr by fluorescence polarization assay


Eur J Med Chem 152: 76-86 (2018)


Article DOI: 10.1016/j.ejmech.2018.04.019
BindingDB Entry DOI: 10.7270/Q23J3GHQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)