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BDBM71197 Hydroberberubin::MLS000737546::SMR000528559::cid_276137

SMILES: COc1c(O)ccc2CC3N(CCc4cc5OCOc5cc34)Cc12

InChI Key: InChIKey=TUTLRKKYUXPDGN-UHFFFAOYSA-N

Data: 5 IC50

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 5 hits for monomerid = 71197   
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
glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase


(Plasmodium falciparum 3D7)
BDBM71197
PNG
(Hydroberberubin | MLS000737546 | SMR000528559 | ci...)
Show SMILES COc1c(O)ccc2CC3N(CCc4cc5OCOc5cc34)Cc12
Show InChI InChI=1S/C19H19NO4/c1-22-19-14-9-20-5-4-12-7-17-18(24-10-23-17)8-13(12)15(20)6-11(14)2-3-16(19)21/h2-3,7-8,15,21H,4-6,9-10H2,1H3
GoogleScholar
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 1.55E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego CA...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2ZS2TZG
More data for this
Ligand-Target Pair
Glucose 6-phosphate dehydrogenase (G6PD)


(Homo sapiens (Human))
BDBM71197
PNG
(Hydroberberubin | MLS000737546 | SMR000528559 | ci...)
Show SMILES COc1c(O)ccc2CC3N(CCc4cc5OCOc5cc34)Cc12
Show InChI InChI=1S/C19H19NO4/c1-22-19-14-9-20-5-4-12-7-17-18(24-10-23-17)8-13(12)15(20)6-11(14)2-3-16(19)21/h2-3,7-8,15,21H,4-6,9-10H2,1H3
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a>8.00E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego CA...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2V12389
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (Human))
BDBM71197
PNG
(Hydroberberubin | MLS000737546 | SMR000528559 | ci...)
Show SMILES COc1c(O)ccc2CC3N(CCc4cc5OCOc5cc34)Cc12
Show InChI InChI=1S/C19H19NO4/c1-22-19-14-9-20-5-4-12-7-17-18(24-10-23-17)8-13(12)15(20)6-11(14)2-3-16(19)21/h2-3,7-8,15,21H,4-6,9-10H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.56E+4n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant human IDO1 expressed in bacterial expression system using L-Tryptophan as substrate after 25 mins in absence of GSH and pre...


Eur J Med Chem 126: 983-996 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.029
BindingDB Entry DOI: 10.7270/Q2RX9F9K
More data for this
Ligand-Target Pair
glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase


(Plasmodium falciparum 3D7)
BDBM71197
PNG
(Hydroberberubin | MLS000737546 | SMR000528559 | ci...)
Show SMILES COc1c(O)ccc2CC3N(CCc4cc5OCOc5cc34)Cc12
Show InChI InChI=1S/C19H19NO4/c1-22-19-14-9-20-5-4-12-7-17-18(24-10-23-17)8-13(12)15(20)6-11(14)2-3-16(19)21/h2-3,7-8,15,21H,4-6,9-10H2,1H3
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PCBioAssay
n/an/a>8.00E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego CA...


PubChem Bioassay (2011)


Article DOI: 10.1016/j.bioorg.2015.07.001
BindingDB Entry DOI: 10.7270/Q23T9FQ1
More data for this
Ligand-Target Pair
glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase


(Plasmodium falciparum 3D7)
BDBM71197
PNG
(Hydroberberubin | MLS000737546 | SMR000528559 | ci...)
Show SMILES COc1c(O)ccc2CC3N(CCc4cc5OCOc5cc34)Cc12
Show InChI InChI=1S/C19H19NO4/c1-22-19-14-9-20-5-4-12-7-17-18(24-10-23-17)8-13(12)15(20)6-11(14)2-3-16(19)21/h2-3,7-8,15,21H,4-6,9-10H2,1H3
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PCBioAssay
n/an/a>8.00E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego CA...


PubChem Bioassay (2011)


Article DOI: 10.1016/j.bioorg.2015.06.006
BindingDB Entry DOI: 10.7270/Q27H1H3W
More data for this
Ligand-Target Pair