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PDB code 2VCJ

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 hits 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
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Heat shock protein HSP 90-beta

  (196/213 = 92%)
(Homo sapiens (Human))
BDBM20903
PNG
(5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(mor...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C23H24ClN3O5/c1-2-25-23(30)21-20(22(32-26-21)16-11-17(24)19(29)12-18(16)28)15-5-3-14(4-6-15)13-27-7-9-31-10-8-27/h3-6,11-12,28-29H,2,7-10,13H2,1H3,(H,25,30)
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Article
PubMed
n/an/a 21n/a 83n/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
3D
3D Structure (crystal)
HSP90

  (196/213 = 92%)
(Homo sapiens (Human)-Alligator mississippiensis (A...)
BDBM20903
PNG
(5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(mor...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C23H24ClN3O5/c1-2-25-23(30)21-20(22(32-26-21)16-11-17(24)19(29)12-18(16)28)15-5-3-14(4-6-15)13-27-7-9-31-10-8-27/h3-6,11-12,28-29H,2,7-10,13H2,1H3,(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
3D
3D Structure (crystal)
Heat shock protein HSP 90-alpha

  (236/236 = 100%)
(Homo sapiens (Human))
BDBM20903
PNG
(5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(mor...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C23H24ClN3O5/c1-2-25-23(30)21-20(22(32-26-21)16-11-17(24)19(29)12-18(16)28)15-5-3-14(4-6-15)13-27-7-9-31-10-8-27/h3-6,11-12,28-29H,2,7-10,13H2,1H3,(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
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
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output