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BDBM50169877 CHEMBL3805920

SMILES: COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1cccc(F)c1

InChI Key: InChIKey=GOFBLFCMMMVTPI-VIBGGCSXSA-N

Data: 2 Kd

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 2 hits for monomerid = 50169877   
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-alpha


(Homo sapiens (Human))
BDBM50169877
PNG
(CHEMBL3805920)
Show SMILES COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1cccc(F)c1
Show InChI InChI=1S/C65H97N23O13/c66-26-8-7-17-42(54(67)93)82-61(100)50-21-12-30-88(50)62(101)45(20-11-29-76-65(72)73)85-60(99)49-35-78-51(90)33-48(59(98)84-43(18-9-27-74-63(68)69)56(95)83-44(57(96)87-49)19-10-28-75-64(70)71)86-58(97)47(32-38-13-3-1-4-14-38)81-53(92)37-79-52(91)36-80-55(94)46(31-39-22-24-41(89)25-23-39)77-34-40-15-5-2-6-16-40/h1-6,13-16,22-25,42-50,77,89H,7-12,17-21,26-37,66H2,(H2,67,93)(H,78,90)(H,79,91)(H,80,94)(H,81,92)(H,82,100)(H,83,95)(H,84,98)(H,85,99)(H,86,97)(H,87,96)(H4,68,69,74)(H4,70,71,75)(H4,72,73,76)/t42-,43+,44-,45-,46-,47-,48-,49-,50-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 9.63E+3n/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Apparent binding affinity to Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer


J Med Chem 59: 3471-88 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00085
BindingDB Entry DOI: 10.7270/Q2H133X3
More data for this
Ligand-Target Pair
Endoplasmin


(Homo sapiens (Human))
BDBM50169877
PNG
(CHEMBL3805920)
Show SMILES COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1cccc(F)c1
Show InChI InChI=1S/C65H97N23O13/c66-26-8-7-17-42(54(67)93)82-61(100)50-21-12-30-88(50)62(101)45(20-11-29-76-65(72)73)85-60(99)49-35-78-51(90)33-48(59(98)84-43(18-9-27-74-63(68)69)56(95)83-44(57(96)87-49)19-10-28-75-64(70)71)86-58(97)47(32-38-13-3-1-4-14-38)81-53(92)37-79-52(91)36-80-55(94)46(31-39-22-24-41(89)25-23-39)77-34-40-15-5-2-6-16-40/h1-6,13-16,22-25,42-50,77,89H,7-12,17-21,26-37,66H2,(H2,67,93)(H,78,90)(H,79,91)(H,80,94)(H,81,92)(H,82,100)(H,83,95)(H,84,98)(H,85,99)(H,86,97)(H,87,96)(H4,68,69,74)(H4,70,71,75)(H4,72,73,76)/t42-,43+,44-,45-,46-,47-,48-,49-,50-/m0/s1
PDB

Reactome pathway

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 1.53E+3n/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
Apparent binding affinity to Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer


J Med Chem 59: 3471-88 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00085
BindingDB Entry DOI: 10.7270/Q2H133X3
More data for this
Ligand-Target Pair