BDBM50072896 CHEMBL3410069

SMILES: O=C(NC1CC1)c1ccc(cc1)-c1cnc2c(NCc3cccs3)nccn12

InChI Key: InChIKey=YUHKXKGPLTYXSO-UHFFFAOYSA-N

Data: 3 IC50

PDB links: 2 PDB IDs match 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 3 hits for monomerid = 50072896   

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
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50072896 (CHEMBL3410069) Show SMILES O=C(NC1CC1)c1ccc(cc1)-c1cnc2c(NCc3cccs3)nccn12 Show InChI InChI=1S/C21H19N5OS/c27-21(25-16-7-8-16)15-5-3-14(4-6-15)18-13-24-20-19(22-9-10-26(18)20)23-12-17-2-1-11-28-17/h1-6,9-11,13,16H,7-8,12H2,(H,22,23)(H,25,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	58	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi Pharmaceutical Research Center Curated by ChEMBL					Assay Description Inhibition of Mps1 (unknown origin)-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay				J Med Chem 58: 1760-75 (2015) Article DOI: 10.1021/jm501599u BindingDB Entry DOI: 10.7270/Q2FF3V2H
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50072896 (CHEMBL3410069) Show SMILES O=C(NC1CC1)c1ccc(cc1)-c1cnc2c(NCc3cccs3)nccn12 Show InChI InChI=1S/C21H19N5OS/c27-21(25-16-7-8-16)15-5-3-14(4-6-15)18-13-24-20-19(22-9-10-26(18)20)23-12-17-2-1-11-28-17/h1-6,9-11,13,16H,7-8,12H2,(H,22,23)(H,25,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	561	n/a	n/a	n/a	n/a	n/a	n/a
Bayer AG Curated by ChEMBL					Assay Description Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated ...				J Med Chem 63: 8025-8042 (2020)
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50072896 (CHEMBL3410069) Show SMILES O=C(NC1CC1)c1ccc(cc1)-c1cnc2c(NCc3cccs3)nccn12 Show InChI InChI=1S/C21H19N5OS/c27-21(25-16-7-8-16)15-5-3-14(4-6-15)18-13-24-20-19(22-9-10-26(18)20)23-12-17-2-1-11-28-17/h1-6,9-11,13,16H,7-8,12H2,(H,22,23)(H,25,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
Bayer AG Curated by ChEMBL					Assay Description Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated ...				J Med Chem 63: 8025-8042 (2020)
					More data for this Ligand-Target Pair				3D Structure (crystal)