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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Heat shock protein HSP 90-alpha' and Ligand = 'BDBM210956'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM210956
PNG
(4-(2-(4-fluorobenzyl)-1H-pyrrol-1-yl)-2-(((1r,4r)-...)
Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1Cc1ccc(F)cc1 |(2.47,4.51,;3.8,3.74,;5.14,4.51,;3.8,2.2,;2.47,1.43,;2.47,-.11,;3.8,-.88,;5.14,-.11,;5.14,1.43,;6.47,2.2,;7.8,1.43,;9.14,2.2,;10.47,1.43,;10.47,-.11,;11.8,-.88,;9.14,-.88,;7.8,-.11,;3.8,-2.42,;2.56,-3.33,;3.03,-4.79,;4.57,-4.79,;5.05,-3.33,;6.51,-2.85,;7.66,-3.88,;9.12,-3.41,;10.27,-4.44,;9.95,-5.95,;11.09,-6.98,;8.48,-6.42,;7.34,-5.39,)|
Show InChI InChI=1S/C24H26FN3O2/c25-17-5-3-16(4-6-17)14-19-2-1-13-28(19)20-9-12-22(24(26)30)23(15-20)27-18-7-10-21(29)11-8-18/h1-6,9,12-13,15,18,21,27,29H,7-8,10-11,14H2,(H2,26,30)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/a>1.00E+5n/an/an/an/an/a



University of Kansas; University of South Florida

US Patent


Assay Description
Assay buffer (25 μL, 20 mM HEPES pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg/mL BGG) was added to 96-well pl...


US Patent US10975030 (2021)


BindingDB Entry DOI: 10.7270/Q2FJ2KWM
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM210956
PNG
(4-(2-(4-fluorobenzyl)-1H-pyrrol-1-yl)-2-(((1r,4r)-...)
Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1Cc1ccc(F)cc1 |(2.47,4.51,;3.8,3.74,;5.14,4.51,;3.8,2.2,;2.47,1.43,;2.47,-.11,;3.8,-.88,;5.14,-.11,;5.14,1.43,;6.47,2.2,;7.8,1.43,;9.14,2.2,;10.47,1.43,;10.47,-.11,;11.8,-.88,;9.14,-.88,;7.8,-.11,;3.8,-2.42,;2.56,-3.33,;3.03,-4.79,;4.57,-4.79,;5.05,-3.33,;6.51,-2.85,;7.66,-3.88,;9.12,-3.41,;10.27,-4.44,;9.95,-5.95,;11.09,-6.98,;8.48,-6.42,;7.34,-5.39,)|
Show InChI InChI=1S/C24H26FN3O2/c25-17-5-3-16(4-6-17)14-19-2-1-13-28(19)20-9-12-22(24(26)30)23(15-20)27-18-7-10-21(29)11-8-18/h1-6,9,12-13,15,18,21,27,29H,7-8,10-11,14H2,(H2,26,30)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a>1.00E+5n/an/an/a7.3n/a



The University of Kansas



Assay Description
Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...


ACS Chem Biol 12: 244-253 (2017)


Article DOI: 10.1021/acschembio.6b00747
BindingDB Entry DOI: 10.7270/Q20000XQ
More data for this
Ligand-Target Pair