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BDBM36371 5-(1H-indol-3-ylmethyl)-3-methyl-2-thioxo-4-Imidazolidinone, Nec-1::CID2828334::US10501473, Comparative Example 1

SMILES: CN1C(=S)NC(Cc2c[nH]c3ccccc23)C1=O

InChI Key: InChIKey=TXUWMXQFNYDOEZ-UHFFFAOYSA-N

Data: 4 KI  7 IC50  1 EC50

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 12 hits for monomerid = 36371   
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))		BDBM36371
PNG
(5-(1H-indol-3-ylmethyl)-3-methyl-2-thioxo-4-Imidaz...)
Show SMILES CN1C(=S)NC(Cc2c[nH]c3ccccc23)C1=O
Show InChI InChI=1S/C13H13N3OS/c1-16-12(17)11(15-13(16)18)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,14H,6H2,1H3,(H,15,18)
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 1.14E+4n/an/an/an/an/an/an/an/a



Toho University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IDO assessed as inhibition of indoleamine 2,3-dioxygenase to kynurenine conversion after 60 mins by HPLC analysis

Bioorg Med Chem 21: 1159-65 (2013)


Article DOI: 10.1016/j.bmc.2012.12.028
BindingDB Entry DOI: 10.7270/Q2RX9DDH
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (Human))		BDBM36371
PNG
(5-(1H-indol-3-ylmethyl)-3-methyl-2-thioxo-4-Imidaz...)
Show SMILES CN1C(=S)NC(Cc2c[nH]c3ccccc23)C1=O
Show InChI InChI=1S/C13H13N3OS/c1-16-12(17)11(15-13(16)18)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,14H,6H2,1H3,(H,15,18)
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 1.14E+4n/an/an/an/an/an/an/an/a



Colorado College

Curated by ChEMBL


Assay Description
Inhibition of IDO1 (unknown origin)

J Med Chem 58: 8762-82 (2015)


BindingDB Entry DOI: 10.7270/Q2C82C3F
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (Human))		BDBM36371
PNG
(5-(1H-indol-3-ylmethyl)-3-methyl-2-thioxo-4-Imidaz...)
Show SMILES CN1C(=S)NC(Cc2c[nH]c3ccccc23)C1=O
Show InChI InChI=1S/C13H13N3OS/c1-16-12(17)11(15-13(16)18)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,14H,6H2,1H3,(H,15,18)
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 1.14E+4n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of IDO1 (unknown origin)

Eur J Med Chem 138: 199-211 (2017)


Article DOI: 10.1016/j.ejmech.2017.06.039
BindingDB Entry DOI: 10.7270/Q2C25012
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (Human))		BDBM36371
PNG
(5-(1H-indol-3-ylmethyl)-3-methyl-2-thioxo-4-Imidaz...)
Show SMILES CN1C(=S)NC(Cc2c[nH]c3ccccc23)C1=O
Show InChI InChI=1S/C13H13N3OS/c1-16-12(17)11(15-13(16)18)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,14H,6H2,1H3,(H,15,18)
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 1.20E+4n/an/an/an/an/an/an/an/a



SIB Swiss Institute of Bioinformatics

Curated by ChEMBL


Assay Description
Competitive inhibition of 6His-tagged human recombinant IDO expressed in Escherichia coli BL21DE3pLys

J Med Chem 58: 9421-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00326
BindingDB Entry DOI: 10.7270/Q28K7D3X
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM36371
PNG
(5-(1H-indol-3-ylmethyl)-3-methyl-2-thioxo-4-Imidaz...)
Show SMILES CN1C(=S)NC(Cc2c[nH]c3ccccc23)C1=O
Show InChI InChI=1S/C13H13N3OS/c1-16-12(17)11(15-13(16)18)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,14H,6H2,1H3,(H,15,18)
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n/an/a 760n/an/an/an/an/an/a



National Institute of Biological Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged RIP1 (unknown origin) after 4 hrs by ADP-Glo kinase assay

J Med Chem 60: 972-986 (2017)


BindingDB Entry DOI: 10.7270/Q2QC05QD
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM36371
PNG
(5-(1H-indol-3-ylmethyl)-3-methyl-2-thioxo-4-Imidaz...)
Show SMILES CN1C(=S)NC(Cc2c[nH]c3ccccc23)C1=O
Show InChI InChI=1S/C13H13N3OS/c1-16-12(17)11(15-13(16)18)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,14H,6H2,1H3,(H,15,18)
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US Patent
n/an/a 95.5n/an/an/an/an/an/a



THE INDUSTRY & ACADEMIC COOPERATION IN CHUNGNAM NATIONAL UNIVERSITY (IAC)

US Patent


Assay Description
RIPK1 protein was over-expressed in HEK293 cell line, to which lysis buffer (50 mM Tris-Cl [pH 8.0], 150 mM NaCl, 1 mM EDTA, 1% NP-40, 0.4 mM phenylm...

US Patent US10501473 (2019)


BindingDB Entry DOI: 10.7270/Q2TH8Q39
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (Human))		BDBM36371
PNG
(5-(1H-indol-3-ylmethyl)-3-methyl-2-thioxo-4-Imidaz...)
Show SMILES CN1C(=S)NC(Cc2c[nH]c3ccccc23)C1=O
Show InChI InChI=1S/C13H13N3OS/c1-16-12(17)11(15-13(16)18)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,14H,6H2,1H3,(H,15,18)
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n/an/a 1.00E+5n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of IDO (unknown origin)

J Med Chem 63: 1490-1510 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01317
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (Human))		BDBM36371
PNG
(5-(1H-indol-3-ylmethyl)-3-methyl-2-thioxo-4-Imidaz...)
Show SMILES CN1C(=S)NC(Cc2c[nH]c3ccccc23)C1=O
Show InChI InChI=1S/C13H13N3OS/c1-16-12(17)11(15-13(16)18)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,14H,6H2,1H3,(H,15,18)
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n/an/a 110n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human IDO using L-Trp as substrate incubated for 60 mins

J Med Chem 63: 1490-1510 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01317
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM36371
PNG
(5-(1H-indol-3-ylmethyl)-3-methyl-2-thioxo-4-Imidaz...)
Show SMILES CN1C(=S)NC(Cc2c[nH]c3ccccc23)C1=O
Show InChI InChI=1S/C13H13N3OS/c1-16-12(17)11(15-13(16)18)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,14H,6H2,1H3,(H,15,18)
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n/an/a 182n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-fused RIPK1 (1 to 497 residues) expressed in baculovirus infected insect Sf9 cells in presence of 32P-gamma-ATP a...

Nat Rev Drug Discov 16: 424-440 (2017)


Article DOI: 10.1038/nrd.2016.266
BindingDB Entry DOI: 10.7270/Q2125VNC
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (Human))		BDBM36371
PNG
(5-(1H-indol-3-ylmethyl)-3-methyl-2-thioxo-4-Imidaz...)
Show SMILES CN1C(=S)NC(Cc2c[nH]c3ccccc23)C1=O
Show InChI InChI=1S/C13H13N3OS/c1-16-12(17)11(15-13(16)18)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,14H,6H2,1H3,(H,15,18)
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n/an/a 7.69E+4n/an/an/an/an/an/a



Toho University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IDO assessed as inhibition of indoleamine 2,3-dioxygenase to kynurenine conversion after 60 mins by HPLC analysis

Bioorg Med Chem 21: 1159-65 (2013)


Article DOI: 10.1016/j.bmc.2012.12.028
BindingDB Entry DOI: 10.7270/Q2RX9DDH
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM36371
PNG
(5-(1H-indol-3-ylmethyl)-3-methyl-2-thioxo-4-Imidaz...)
Show SMILES CN1C(=S)NC(Cc2c[nH]c3ccccc23)C1=O
Show InChI InChI=1S/C13H13N3OS/c1-16-12(17)11(15-13(16)18)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,14H,6H2,1H3,(H,15,18)
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n/an/an/an/a 182n/an/a7.330



Tufts University



Assay Description
In vitro kinase assay using RIP1

Nat Chem Biol 4: 313-21 (2008)


Article DOI: 10.1038/nchembio.83
BindingDB Entry DOI: 10.7270/Q21V5C91
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase


(Homo sapiens (Human))		BDBM36371
PNG
(5-(1H-indol-3-ylmethyl)-3-methyl-2-thioxo-4-Imidaz...)
Show SMILES CN1C(=S)NC(Cc2c[nH]c3ccccc23)C1=O
Show InChI InChI=1S/C13H13N3OS/c1-16-12(17)11(15-13(16)18)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,14H,6H2,1H3,(H,15,18)
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n/an/a 1.15E+5n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of recombinant human IDO using L-tryptophan as substrate after 60 mins

Nat Rev Drug Discov 16: 424-440 (2017)


Article DOI: 10.1038/nrd.2016.266
BindingDB Entry DOI: 10.7270/Q2125VNC
More data for this
Ligand-Target Pair