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BDBM20904 5-(5-chloro-2,4-dihydroxyphenyl)-4-{4-[(diethylamino)methyl]phenyl}-N-ethyl-1,2-oxazole-3-carboxamide::Isoxazole, 30f::US10413550, Example 49::US9718793, 49

SMILES: CCNC(=O)c1noc(c1-c1ccc(CN(CC)CC)cc1)-c1cc(Cl)c(O)cc1O

InChI Key: InChIKey=AEZSTVRHWTURDU-UHFFFAOYSA-N

Data: 3 IC50  1 EC50

PDB links: 1 PDB ID contains this monomer as substructures. 1 PDB ID contains inhibitors having a similarity of 90% to 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 3 hits for monomerid = 20904   
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 HSP 90-beta


(Homo sapiens (Human))
BDBM20904
PNG
(5-(5-chloro-2,4-dihydroxyphenyl)-4-{4-[(diethylami...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN(CC)CC)cc1)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C23H26ClN3O4/c1-4-25-23(30)21-20(15-9-7-14(8-10-15)13-27(5-2)6-3)22(31-26-21)16-11-17(24)19(29)12-18(16)28/h7-12,28-29H,4-6,13H2,1-3H3,(H,25,30)
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Article
PubMed
n/an/a 64n/a 56n/an/a7.422



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
HSP90


(Homo sapiens (Human)-Alligator mississippiensis (A...)
BDBM20904
PNG
(5-(5-chloro-2,4-dihydroxyphenyl)-4-{4-[(diethylami...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN(CC)CC)cc1)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C23H26ClN3O4/c1-4-25-23(30)21-20(15-9-7-14(8-10-15)13-27(5-2)6-3)22(31-26-21)16-11-17(24)19(29)12-18(16)28/h7-12,28-29H,4-6,13H2,1-3H3,(H,25,30)
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US Patent
n/an/a<1.00E+4n/an/an/an/an/an/a



The Institute of Cancer Research

US Patent


Assay Description
(1) Greiner 384-well (Greiner 781101) or Costar 384-well flat-bottomed polystyrene multiwell plates (VWR). (2) Assay buffer of (a) 100 mM Tris...


US Patent US10413550 (2019)


BindingDB Entry DOI: 10.7270/Q2C82CP2
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM20904
PNG
(5-(5-chloro-2,4-dihydroxyphenyl)-4-{4-[(diethylami...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN(CC)CC)cc1)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C23H26ClN3O4/c1-4-25-23(30)21-20(15-9-7-14(8-10-15)13-27(5-2)6-3)22(31-26-21)16-11-17(24)19(29)12-18(16)28/h7-12,28-29H,4-6,13H2,1-3H3,(H,25,30)
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US Patent
n/an/a<1.00E+4n/an/an/an/an/an/a



Vernalis (R&D) Ltd.; Cancer Research Technology Limited; The Institute of Cancer Research

US Patent


Assay Description
Fluorescence polarization {also known as fluorescence anisotropy} measures the rotation of a fluorescing species in solution, where the larger molecu...


US Patent US9718793 (2017)


BindingDB Entry DOI: 10.7270/Q2SQ92DM
More data for this
Ligand-Target Pair