Ligand
Ligand Name:   N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide
Ligand Type:   non-polymer
Ligand ID:   COVPDB312 PubChem:   131801160
Synonym(s):  
  •   sm1-71
  • chembl3883384
  • n-(2-((5-chloro-2-((4-(4-methylpiperazin-1-yl)phenyl)amino)pyrimidin-4-yl)amino)phenyl)acrylamide
  • 2088179-99-9
  • gtpl9699
  • schembl22828520
  • bdbm50209651
  • compound 5 [pmid: 28038940]
  • hy-136848
  • cs-0134014
  • j3.615.261c
  • ewh
  • n-[2-[[5-chloro-2-[[4-(4-methyl-1-piperazinyl)phenyl]amino]-4-pyrimidinyl]amino]phenyl]propeneamide
show 12 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL3883384
Canonical SMILES:   CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3NC(=O)C=C)n2)cc1
Standard InChI:   InChI=1S/C24H26ClN7O/c1-3-22(33)28-20-6-4-5-7-21(20)29-23-19(25)16-26-24(30-23)27-17-8-10-18(11-9-17)32-14-12-31(2)13-15-32/h3-11,16H,1,12-15H2,2H3,(H,28,33)(H2,26,27,29,30)
Molecular Formula:   C24H26ClN7O Mol. Weight:   463.18875 logP:   4.4935
HBD:   3 HBA:   7
#Rotatable Bonds:   7 TPSA:   85.42

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 Q15750 (M3K7_HUMAN) Homo sapiens (Human) 5J7S 6H3 IC50 : 50 nM PDBBind SHOW
Mitogen-activated protein kinase 3 P27361 (MK03_HUMAN) Homo sapiens (Human) 6GES 6H3
-
-
SHOW
Mitogen-activated protein kinase 1 P28482 (MK01_HUMAN) Homo sapiens (Human) 6G54 6H3
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SHOW