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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Indoleamine 2,3-dioxygenase 1' and Ligand = 'BDBM430022'   
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
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM430022
PNG
(US10538497, Example 212)
Show SMILES NS(=O)(=O)NCCOc1nonc1\C(Nc1ccc(F)c(Br)c1)=N\O
Show InChI InChI=1S/C11H12BrFN6O5S/c12-7-5-6(1-2-8(7)13)16-10(17-20)9-11(19-24-18-9)23-4-3-15-25(14,21)22/h1-2,5,15,20H,3-4H2,(H,16,17)(H2,14,21,22)
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PC sid
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Article
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n/an/a 12n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of IDO1 in interferon-gamma-induced human SKOV3 cells assessed as N-formylkynurenine formation using L-tryptophan as substrate measured af...


ACS Med Chem Lett 11: 179-187 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00572
BindingDB Entry DOI: 10.7270/Q2GX4FWT
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM430022
PNG
(US10538497, Example 212)
Show SMILES NS(=O)(=O)NCCOc1nonc1\C(Nc1ccc(F)c(Br)c1)=N\O
Show InChI InChI=1S/C11H12BrFN6O5S/c12-7-5-6(1-2-8(7)13)16-10(17-20)9-11(19-24-18-9)23-4-3-15-25(14,21)22/h1-2,5,15,20H,3-4H2,(H,16,17)(H2,14,21,22)
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US Patent
n/an/a 52n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 uM delta aminolevulin...


US Patent US10538497 (2020)


BindingDB Entry DOI: 10.7270/Q20V8G59
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM430022
PNG
(US10538497, Example 212)
Show SMILES NS(=O)(=O)NCCOc1nonc1\C(Nc1ccc(F)c(Br)c1)=N\O
Show InChI InChI=1S/C11H12BrFN6O5S/c12-7-5-6(1-2-8(7)13)16-10(17-20)9-11(19-24-18-9)23-4-3-15-25(14,21)22/h1-2,5,15,20H,3-4H2,(H,16,17)(H2,14,21,22)
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
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n/an/a 150n/an/an/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal GST-tagged IDO1 expressed in Escherichia coli Rosetta(DE3) pLysS using L-tryptophan as substrate measured after 1 hr b...


ACS Med Chem Lett 11: 179-187 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00572
BindingDB Entry DOI: 10.7270/Q2GX4FWT
More data for this
Ligand-Target Pair