BDBM50330578 1-(3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl)piperidine-4-carboxylic acid::1-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]piperidine-4-carboxylic acid::CHEMBL1231522

SMILES: COc1cc(cc(OC)c1OC)-c1cnc(N)c(n1)N1CCC(CC1)C(O)=O

InChI Key: InChIKey=FFHSQDAETWTILU-UHFFFAOYSA-N

Data: 6 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 6 hits for monomerid = 50330578   

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
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50330578 (1-(3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl)...) Show SMILES COc1cc(cc(OC)c1OC)-c1cnc(N)c(n1)N1CCC(CC1)C(O)=O Show InChI InChI=1S/C19H24N4O5/c1-26-14-8-12(9-15(27-2)16(14)28-3)13-10-21-17(20)18(22-13)23-6-4-11(5-7-23)19(24)25/h8-11H,4-7H2,1-3H3,(H2,20,21)(H,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of CHK1				J Med Chem 53: 7682-98 (2010) Article DOI: 10.1021/jm1008727 BindingDB Entry DOI: 10.7270/Q23J3D79
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Nek2 (Homo sapiens (Human))	BDBM50330578 (1-(3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl)...) Show SMILES COc1cc(cc(OC)c1OC)-c1cnc(N)c(n1)N1CCC(CC1)C(O)=O Show InChI InChI=1S/C19H24N4O5/c1-26-14-8-12(9-15(27-2)16(14)28-3)13-10-21-17(20)18(22-13)23-6-4-11(5-7-23)19(24)25/h8-11H,4-7H2,1-3H3,(H2,20,21)(H,24,25)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	870	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of NEK2 by microfluidic assay				J Med Chem 53: 7682-98 (2010) Article DOI: 10.1021/jm1008727 BindingDB Entry DOI: 10.7270/Q23J3D79
					More data for this Ligand-Target Pair				3D Structure (crystal)
Serine/threonine-protein kinase PLK1 (Homo sapiens (Human))	BDBM50330578 (1-(3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl)...) Show SMILES COc1cc(cc(OC)c1OC)-c1cnc(N)c(n1)N1CCC(CC1)C(O)=O Show InChI InChI=1S/C19H24N4O5/c1-26-14-8-12(9-15(27-2)16(14)28-3)13-10-21-17(20)18(22-13)23-6-4-11(5-7-23)19(24)25/h8-11H,4-7H2,1-3H3,(H2,20,21)(H,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	2.26E+4	n/a	n/a	n/a	n/a	n/a	25
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of PLK1 after 75 mins at room temperature by caliper method				J Med Chem 53: 7682-98 (2010) Article DOI: 10.1021/jm1008727 BindingDB Entry DOI: 10.7270/Q23J3D79
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Nek2 (Homo sapiens (Human))	BDBM50330578 (1-(3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl)...) Show SMILES COc1cc(cc(OC)c1OC)-c1cnc(N)c(n1)N1CCC(CC1)C(O)=O Show InChI InChI=1S/C19H24N4O5/c1-26-14-8-12(9-15(27-2)16(14)28-3)13-10-21-17(20)18(22-13)23-6-4-11(5-7-23)19(24)25/h8-11H,4-7H2,1-3H3,(H2,20,21)(H,24,25)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	940	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of NEK2 assessed as inhibition of substrate phosphorylation				J Med Chem 53: 7682-98 (2010) Article DOI: 10.1021/jm1008727 BindingDB Entry DOI: 10.7270/Q23J3D79
					More data for this Ligand-Target Pair				3D Structure (crystal)
Serine/threonine-protein kinase Nek1 (Homo sapiens (Human))	BDBM50330578 (1-(3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl)...) Show SMILES COc1cc(cc(OC)c1OC)-c1cnc(N)c(n1)N1CCC(CC1)C(O)=O Show InChI InChI=1S/C19H24N4O5/c1-26-14-8-12(9-15(27-2)16(14)28-3)13-10-21-17(20)18(22-13)23-6-4-11(5-7-23)19(24)25/h8-11H,4-7H2,1-3H3,(H2,20,21)(H,24,25)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	2.60E+3	n/a	n/a	n/a	n/a	n/a	25
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of NEK1 after 1 hr at room temperature by caliper method				J Med Chem 53: 7682-98 (2010) Article DOI: 10.1021/jm1008727 BindingDB Entry DOI: 10.7270/Q23J3D79
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Nek2 (Homo sapiens (Human))	BDBM50330578 (1-(3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl)...) Show SMILES COc1cc(cc(OC)c1OC)-c1cnc(N)c(n1)N1CCC(CC1)C(O)=O Show InChI InChI=1S/C19H24N4O5/c1-26-14-8-12(9-15(27-2)16(14)28-3)13-10-21-17(20)18(22-13)23-6-4-11(5-7-23)19(24)25/h8-11H,4-7H2,1-3H3,(H2,20,21)(H,24,25)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	410	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of NEK2 autophosphorylation after 2 hrs by DELFIA assay				J Med Chem 53: 7682-98 (2010) Article DOI: 10.1021/jm1008727 BindingDB Entry DOI: 10.7270/Q23J3D79
					More data for this Ligand-Target Pair				3D Structure (crystal)