Covpdb









Ligand
Ligand Name:   (R)-1-(3-(4-amino-3-(naphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one
Ligand Type:   non-polymer
Ligand ID:   COVPDB315 PubChem:   137348470
Synonym(s):  
  •   chembl4095447
  • bdbm50258976
  • 1-{(3r)-3-[4-amino-3-(naphthalen-1-yl)-1h-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one
show 2 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL4095447
Canonical SMILES:   C=CC(=O)N1CCC[C@H](C1)n(c(c23)ncnc3N)nc2-c4cccc(c45)cccc5
Standard InChI:   InChI=1S/C23H22N6O/c1-2-19(30)28-12-6-9-16(13-28)29-23-20(22(24)25-14-26-23)21(27-29)18-11-5-8-15-7-3-4-10-17(15)18/h2-5,7-8,10-11,14,16H,1,6,9,12-13H2,(H2,24,25,26)/t16-/m1/s1
Molecular Formula:   C23H22N6O Mol. Weight:   398.18552 logP:   3.5782
HBD:   1 HBA:   6
#Rotatable Bonds:   3 TPSA:   89.93

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Dual specificity mitogen-activated protein kinase kinase 7 O14733 (MP2K7_HUMAN) Homo sapiens (Human) 6QG7 6HL
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