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BDBM50030791 CHEMBL3342402

SMILES: Cc1ccc(cc1)-c1csc2nnc(SCC(=O)Nc3ccc4OCOc4c3)n12

InChI Key: InChIKey=XYXNYQAJSYUYNZ-UHFFFAOYSA-N

Data: 5 IC50

PDB links: 1 PDB ID matches this monomer.

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 = 50030791   
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
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM50030791
PNG
(CHEMBL3342402)
Show SMILES Cc1ccc(cc1)-c1csc2nnc(SCC(=O)Nc3ccc4OCOc4c3)n12
Show InChI InChI=1S/C20H16N4O3S2/c1-12-2-4-13(5-3-12)15-9-28-19-22-23-20(24(15)19)29-10-18(25)21-14-6-7-16-17(8-14)27-11-26-16/h2-9H,10-11H2,1H3,(H,21,25)
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PC sid
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Article
PubMed
n/an/a 3.00E+3n/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human IDO1 assessed as reduction in convertion of N-formylkynurenine to kynurenine incubated for 30 mins


ACS Med Chem Lett 5: 1119-23 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM50030791
PNG
(CHEMBL3342402)
Show SMILES Cc1ccc(cc1)-c1csc2nnc(SCC(=O)Nc3ccc4OCOc4c3)n12
Show InChI InChI=1S/C20H16N4O3S2/c1-12-2-4-13(5-3-12)15-9-28-19-22-23-20(24(15)19)29-10-18(25)21-14-6-7-16-17(8-14)27-11-26-16/h2-9H,10-11H2,1H3,(H,21,25)
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n/an/a 3.00E+3n/an/an/an/an/an/a



Colorado College

Curated by ChEMBL


Assay Description
Inhibition of human IDO1


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Indoleamine 2,3-dioxygenase


(Homo sapiens (human))
BDBM50030791
PNG
(CHEMBL3342402)
Show SMILES Cc1ccc(cc1)-c1csc2nnc(SCC(=O)Nc3ccc4OCOc4c3)n12
Show InChI InChI=1S/C20H16N4O3S2/c1-12-2-4-13(5-3-12)15-9-28-19-22-23-20(24(15)19)29-10-18(25)21-14-6-7-16-17(8-14)27-11-26-16/h2-9H,10-11H2,1H3,(H,21,25)
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n/an/a 3.00E+3n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human IDO1 by Bridge-IT Tryptophan fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Indoleamine 2,3-dioxygenase 2


(Homo sapiens)
BDBM50030791
PNG
(CHEMBL3342402)
Show SMILES Cc1ccc(cc1)-c1csc2nnc(SCC(=O)Nc3ccc4OCOc4c3)n12
Show InChI InChI=1S/C20H16N4O3S2/c1-12-2-4-13(5-3-12)15-9-28-19-22-23-20(24(15)19)29-10-18(25)21-14-6-7-16-17(8-14)27-11-26-16/h2-9H,10-11H2,1H3,(H,21,25)
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n/an/a>2.50E+5n/an/an/an/an/an/a



Colorado College

Curated by ChEMBL


Assay Description
Inhibition of human IDO2


Citation and Details
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens)
BDBM50030791
PNG
(CHEMBL3342402)
Show SMILES Cc1ccc(cc1)-c1csc2nnc(SCC(=O)Nc3ccc4OCOc4c3)n12
Show InChI InChI=1S/C20H16N4O3S2/c1-12-2-4-13(5-3-12)15-9-28-19-22-23-20(24(15)19)29-10-18(25)21-14-6-7-16-17(8-14)27-11-26-16/h2-9H,10-11H2,1H3,(H,21,25)
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PC cid
PC sid
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UniChem

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PubMed
n/an/a>6.25E+4n/an/an/an/an/an/a



Colorado College

Curated by ChEMBL


Assay Description
Inhibition of TDO (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair