Ligand
Ligand Name:   6-[(3S)-3-(acryloylamino)pyrrolidin-1-yl]-2-{[4-(tert-butylcarbamoyl)phenyl]amino}pyridine-3-carboxamide
Ligand Type:   non-polymer
Ligand ID:   COVPDB868 PubChem:   137349435
Synonym(s):  
  •   chembl4290066
  • bdbm50466209
show 1 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL4290066
Canonical SMILES:   CC(C)(C)NC(=O)c1ccc(cc1)Nc2c(C(=O)N)ccc(n2)N3CC[C@@H](C3)NC(=O)C=C
Standard InChI:   InChI=1S/C24H30N6O3/c1-5-20(31)26-17-12-13-30(14-17)19-11-10-18(21(25)32)22(28-19)27-16-8-6-15(7-9-16)23(33)29-24(2,3)4/h5-11,17H,1,12-14H2,2-4H3,(H2,25,32)(H,26,31)(H,27,28)(H,29,33)/t17-/m0/s1
Molecular Formula:   C24H30N6O3 Mol. Weight:   450.23795 logP:   2.3333
HBD:   4 HBA:   6
#Rotatable Bonds:   7 TPSA:   129.45

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Tyrosine-protein kinase BTK Q06187 (BTK_HUMAN) Homo sapiens (Human) 6DI9 GJJ
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