Covpdb









Ligand
Ligand Name:   1-[(3R)-3-[4-amino-3-(4-hydroxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
Ligand Type:   non-polymer
Ligand ID:   COVPDB964 PubChem:   137302575
Synonym(s):  
  •   chembl4072299
  • schembl19763387
  • bdbm50258971
show 2 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL4072299
Canonical SMILES:   Oc1ccc(cc1)-c2nn(c(c23)ncnc3N)[C@@H]4CCCN(C4)C(=O)C=C
Standard InChI:   InChI=1S/C19H20N6O2/c1-2-15(27)24-9-3-4-13(10-24)25-19-16(18(20)21-11-22-19)17(23-25)12-5-7-14(26)8-6-12/h2,5-8,11,13,26H,1,3-4,9-10H2,(H2,20,21,22)/t13-/m1/s1
Molecular Formula:   C19H20N6O2 Mol. Weight:   364.16476 logP:   2.1306
HBD:   2 HBA:   7
#Rotatable Bonds:   3 TPSA:   110.16

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) 6QG4 J0E
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