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SMILES: Nc1ncc(Br)c2ccc(nc12)-c1ccnc(F)c1

InChI Key: InChIKey=KARJFNUGCLEZKM-UHFFFAOYSA-N

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 8 hits for monomerid = 50535489   

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
TRAF2 and NCK-interacting protein kinase (Homo sapiens (Human))	BDBM50535489 (CHEMBL4471729) Show SMILES Nc1ncc(Br)c2ccc(nc12)-c1ccnc(F)c1 Show InChI InChI=1S/C13H8BrFN4/c14-9-6-18-13(16)12-8(9)1-2-10(19-12)7-3-4-17-11(15)5-7/h1-6H,(H2,16,18)	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	7.90	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human full length TNIK(1-1360)-G5-Avi-6His-Flag expressed in baculovirus-infected sf21 cells using His6-SMAD1 as substrate preincubated...				Bioorg Med Chem Lett 29: 1962-1967 (2019) Article DOI: 10.1016/j.bmcl.2019.05.032
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mitogen-activated protein kinase kinase kinase kinase 4 (Homo sapiens (Human))	BDBM50535489 (CHEMBL4471729) Show SMILES Nc1ncc(Br)c2ccc(nc12)-c1ccnc(F)c1 Show InChI InChI=1S/C13H8BrFN4/c14-9-6-18-13(16)12-8(9)1-2-10(19-12)7-3-4-17-11(15)5-7/h1-6H,(H2,16,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human 6His-TEV-SHM-MAP4K4(2 to 328)-GNS expressed in baculovirus-infected sf21 cells using LRRKtide as substrate preincubated for 30 mi...				Bioorg Med Chem Lett 29: 1962-1967 (2019) Article DOI: 10.1016/j.bmcl.2019.05.032
					More data for this Ligand-Target Pair				3D Structure (crystal)
TRAF2 and NCK-interacting protein kinase (Homo sapiens (Human))	BDBM50535489 (CHEMBL4471729) Show SMILES Nc1ncc(Br)c2ccc(nc12)-c1ccnc(F)c1 Show InChI InChI=1S/C13H8BrFN4/c14-9-6-18-13(16)12-8(9)1-2-10(19-12)7-3-4-17-11(15)5-7/h1-6H,(H2,16,18)	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human 6His-TEV-TNIK(1 to 325) expressed in baculovirus-infected sf21 cells using LRRKtide as substrate preincubated for 30 mins followe...				Bioorg Med Chem Lett 29: 1962-1967 (2019) Article DOI: 10.1016/j.bmcl.2019.05.032
					More data for this Ligand-Target Pair				3D Structure (crystal)
TRAF2 and NCK-interacting protein kinase (Homo sapiens (Human))	BDBM50535489 (CHEMBL4471729) Show SMILES Nc1ncc(Br)c2ccc(nc12)-c1ccnc(F)c1 Show InChI InChI=1S/C13H8BrFN4/c14-9-6-18-13(16)12-8(9)1-2-10(19-12)7-3-4-17-11(15)5-7/h1-6H,(H2,16,18)	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	1.26E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human full length TNIK in HEK293 cells co-transfected with full length SMAD1 incubated for 2 hrs by ELISA				Bioorg Med Chem Lett 29: 1962-1967 (2019) Article DOI: 10.1016/j.bmcl.2019.05.032
					More data for this Ligand-Target Pair				3D Structure (crystal)
Misshapen-like kinase 1 (Homo sapiens (Human))	BDBM50535489 (CHEMBL4471729) Show SMILES Nc1ncc(Br)c2ccc(nc12)-c1ccnc(F)c1 Show InChI InChI=1S/C13H8BrFN4/c14-9-6-18-13(16)12-8(9)1-2-10(19-12)7-3-4-17-11(15)5-7/h1-6H,(H2,16,18)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human full length MINK1(1-1332)-G5-Avi-6His-Flag expressed in baculovirus-infected sf21 cells using His6-SMAD1 as substrate preincubate...				Bioorg Med Chem Lett 29: 1962-1967 (2019) Article DOI: 10.1016/j.bmcl.2019.05.032
					More data for this Ligand-Target Pair				3D Structure (crystal)
Misshapen-like kinase 1 (Homo sapiens (Human))	BDBM50535489 (CHEMBL4471729) Show SMILES Nc1ncc(Br)c2ccc(nc12)-c1ccnc(F)c1 Show InChI InChI=1S/C13H8BrFN4/c14-9-6-18-13(16)12-8(9)1-2-10(19-12)7-3-4-17-11(15)5-7/h1-6H,(H2,16,18)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human 6His-TEV-Avi-MINK1(1 to 328)-GNS expressed in baculovirus-infected sf21 cells using LRRKtide as substrate preincubated for 30 min...				Bioorg Med Chem Lett 29: 1962-1967 (2019) Article DOI: 10.1016/j.bmcl.2019.05.032
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mitogen-activated protein kinase kinase kinase kinase 4 (Homo sapiens (Human))	BDBM50535489 (CHEMBL4471729) Show SMILES Nc1ncc(Br)c2ccc(nc12)-c1ccnc(F)c1 Show InChI InChI=1S/C13H8BrFN4/c14-9-6-18-13(16)12-8(9)1-2-10(19-12)7-3-4-17-11(15)5-7/h1-6H,(H2,16,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human full length MAP4K4(1-1239)-G5-Avi-6His-Flag expressed in baculovirus-infected sf21 cells using His6-SMAD1 as substrate preincubat...				Bioorg Med Chem Lett 29: 1962-1967 (2019) Article DOI: 10.1016/j.bmcl.2019.05.032
					More data for this Ligand-Target Pair				3D Structure (crystal)
TRAF2 and NCK-interacting protein kinase (Homo sapiens (Human))	BDBM50535489 (CHEMBL4471729) Show SMILES Nc1ncc(Br)c2ccc(nc12)-c1ccnc(F)c1 Show InChI InChI=1S/C13H8BrFN4/c14-9-6-18-13(16)12-8(9)1-2-10(19-12)7-3-4-17-11(15)5-7/h1-6H,(H2,16,18)	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	1.13E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human full length TNIK in HEK293 cells co-transfected with full length SMAD1 incubated for 2 hrs by ELISA				Bioorg Med Chem Lett 29: 1962-1967 (2019) Article DOI: 10.1016/j.bmcl.2019.05.032
					More data for this Ligand-Target Pair				3D Structure (crystal)