BDBM36485 1-(4-(4-(2-(Isopropylsulfonyl)phenylamino)-1H-pyrrolo[2,3-b]pyridin-6-ylamino)-3-methoxyphenyl)piperidin-4-ol::Mps1-IN-1

SMILES: COc1cc(ccc1Nc1cc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1)N1CCC(O)CC1

InChI Key: InChIKey=NMJMRSQTDLRCRQ-UHFFFAOYSA-N

Data: 2 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 2 hits for monomerid = 36485   

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))	BDBM36485 (1-(4-(4-(2-(Isopropylsulfonyl)phenylamino)-1H-pyrr...) Show SMILES COc1cc(ccc1Nc1cc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1)N1CCC(O)CC1 Show InChI InChI=1S/C28H33N5O4S/c1-18(2)38(35,36)26-7-5-4-6-23(26)30-24-17-27(32-28-21(24)10-13-29-28)31-22-9-8-19(16-25(22)37-3)33-14-11-20(34)12-15-33/h4-10,13,16-18,20,34H,11-12,14-15H2,1-3H3,(H3,29,30,31,32)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem	MMDB PDB Article PubMed	n/a	n/a	1.75E+3	n/a	n/a	n/a	n/a	n/a	n/a
The Ohio State University Curated by ChEMBL					Assay Description Inhibition of recombinant human GST-tagged Mps1/TTK (507 to 1400 residues) using recombinant cetn2 as substrate in presence of [gamma-32P]ATP measure...				Bioorg Med Chem 25: 2156-2166 (2017) Article DOI: 10.1016/j.bmc.2017.02.030 BindingDB Entry DOI: 10.7270/Q2571FGM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM36485 (1-(4-(4-(2-(Isopropylsulfonyl)phenylamino)-1H-pyrr...) Show SMILES COc1cc(ccc1Nc1cc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1)N1CCC(O)CC1 Show InChI InChI=1S/C28H33N5O4S/c1-18(2)38(35,36)26-7-5-4-6-23(26)30-24-17-27(32-28-21(24)10-13-29-28)31-22-9-8-19(16-25(22)37-3)33-14-11-20(34)12-15-33/h4-10,13,16-18,20,34H,11-12,14-15H2,1-3H3,(H3,29,30,31,32)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem	MMDB PDB Article PubMed	n/a	n/a	367	n/a	n/a	n/a	n/a	7.5	0
Dana-Farber Cancer Institute					Assay Description ATP-site competition binding assay using Mps1 Kinase inhibitors in LanthaScreen Eu time-resolved FRET (TR-FRET) technology from Invitrogen.				Nat Chem Biol 6: 359-68 (2010) Article DOI: 10.1038/nchembio.345 BindingDB Entry DOI: 10.7270/Q27D2SGG
					More data for this Ligand-Target Pair				3D Structure (crystal)