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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)
LigandTarget/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
pHTemp
°C
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM36485
PNG
(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
GoogleScholar
Purchase

MMDB
PC cid
PC sid
PDB
UniChem
MMDB
PDB
PubMed
n/an/a 1.75E+3n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM36485
PNG
(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
GoogleScholar
Purchase

MMDB
PC cid
PC sid
PDB
UniChem
MMDB
PDB
Article
PubMed
n/an/a 367n/an/an/an/a7.50



Dana-Farber Cancer Institute Inc



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
3D Structure (crystal)