BDBM50529370 CHEMBL4584522::US10988487, Example 32

SMILES: CC(=O)NCCSc1nonc1\C(N[C@H]1Cc2ccc(F)cc12)=N\O

InChI Key: InChIKey=IWTLWDCOKRYTFP-LBPRGKRZSA-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 = 50529370   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Indoleamine 2,3-dioxygenase (Homo sapiens (Human))	BDBM50529370 (CHEMBL4584522 | US10988487, Example 32) Show SMILES CC(=O)NCCSc1nonc1\C(N[C@H]1Cc2ccc(F)cc12)=N\O |r| Show InChI InChI=1S/C15H16FN5O3S/c1-8(22)17-4-5-25-15-13(20-24-21-15)14(19-23)18-12-6-9-2-3-10(16)7-11(9)12/h2-3,7,12,23H,4-6H2,1H3,(H,17,22)(H,18,19)/t12-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	35	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co., Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant His-tagged IDO1 (unknown origin) expressed in Escherichia coli preincubated for 30 mins followed by substrate tryptophan ad...				ACS Med Chem Lett 10: 1530-1536 (2019) Article DOI: 10.1021/acsmedchemlett.9b00344
					More data for this Ligand-Target Pair				3D Structure (crystal)
Indoleamine 2,3-dioxygenase (Homo sapiens (Human))	BDBM50529370 (CHEMBL4584522 | US10988487, Example 32) Show SMILES CC(=O)NCCSc1nonc1\C(N[C@H]1Cc2ccc(F)cc12)=N\O |r| Show InChI InChI=1S/C15H16FN5O3S/c1-8(22)17-4-5-25-15-13(20-24-21-15)14(19-23)18-12-6-9-2-3-10(16)7-11(9)12/h2-3,7,12,23H,4-6H2,1H3,(H,17,22)(H,18,19)/t12-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co., Inc. Curated by ChEMBL					Assay Description Inhibition of IDO1 in human HeLa cells stimulated with IFNgamma using L-tryptophan as substrate incubated for 48 hrs by fluorescence based assay				ACS Med Chem Lett 10: 1530-1536 (2019) Article DOI: 10.1021/acsmedchemlett.9b00344
					More data for this Ligand-Target Pair				3D Structure (crystal)
Indoleamine 2,3-dioxygenase (Homo sapiens (Human))	BDBM50529370 (CHEMBL4584522 | US10988487, Example 32) Show SMILES CC(=O)NCCSc1nonc1\C(N[C@H]1Cc2ccc(F)cc12)=N\O |r| Show InChI InChI=1S/C15H16FN5O3S/c1-8(22)17-4-5-25-15-13(20-24-21-15)14(19-23)18-12-6-9-2-3-10(16)7-11(9)12/h2-3,7,12,23H,4-6H2,1H3,(H,17,22)(H,18,19)/t12-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB US Patent	n/a	n/a	30.9	n/a	n/a	n/a	n/a	n/a	n/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 μM delta aminole...				US Patent US10988487 (2021)
					More data for this Ligand-Target Pair				3D Structure (crystal)
Indoleamine 2,3-dioxygenase (Homo sapiens (Human))	BDBM50529370 (CHEMBL4584522 | US10988487, Example 32) Show SMILES CC(=O)NCCSc1nonc1\C(N[C@H]1Cc2ccc(F)cc12)=N\O |r| Show InChI InChI=1S/C15H16FN5O3S/c1-8(22)17-4-5-25-15-13(20-24-21-15)14(19-23)18-12-6-9-2-3-10(16)7-11(9)12/h2-3,7,12,23H,4-6H2,1H3,(H,17,22)(H,18,19)/t12-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co., Inc. Curated by ChEMBL					Assay Description Inhibition of IDO1 in human whole blood stimulated with IFNgamma/LPS assessed as unbound potency using L-tryptophan/kynurenine as substrate incubated...				ACS Med Chem Lett 10: 1530-1536 (2019) Article DOI: 10.1021/acsmedchemlett.9b00344
					More data for this Ligand-Target Pair				3D Structure (crystal)
Indoleamine 2,3-dioxygenase (Homo sapiens (Human))	BDBM50529370 (CHEMBL4584522 | US10988487, Example 32) Show SMILES CC(=O)NCCSc1nonc1\C(N[C@H]1Cc2ccc(F)cc12)=N\O |r| Show InChI InChI=1S/C15H16FN5O3S/c1-8(22)17-4-5-25-15-13(20-24-21-15)14(19-23)18-12-6-9-2-3-10(16)7-11(9)12/h2-3,7,12,23H,4-6H2,1H3,(H,17,22)(H,18,19)/t12-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	409	n/a	n/a	n/a	n/a	n/a	n/a
Merck & Co., Inc. Curated by ChEMBL					Assay Description Inhibition of IDO1 in human whole blood stimulated with IFNgamma/LPS using L-tryptophan/kynurenine as substrate incubated for 15 mins followed by IFN...				ACS Med Chem Lett 10: 1530-1536 (2019) Article DOI: 10.1021/acsmedchemlett.9b00344
					More data for this Ligand-Target Pair				3D Structure (crystal)