Ligand
Ligand Name:   Zanubrutinib
Ligand Type:   non-polymer
Ligand ID:   COVPDB542 PubChem:   135565884
Synonym(s):  
  •   1691249-45-2
  • brukinsa
  • bgb-3111
  • unii-ag9mhg098z
  • ag9mhg098z
  • 1691249-45-2 (s-isomer)
  • bgb3111
  • (7s)-4,5,6,7-tetrahydro-7-[1-(1-oxo-2-propen-1-yl)-4-piperidinyl]-2-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
  • brukinsa (tn)
  • zanubrutinib [inn]
  • zanubrutinib [usan]
  • zanubrutinib (usan/inn)
  • zanubrutinib [usan:inn]
  • bgb-3111(zanubrutinib)
  • zanubrutinib (bgb-3111)
  • gtpl9861
  • chembl3936761
  • schembl17842597
  • bdbm250082
  • compound 27b [us9447106]
  • bcp29110
  • ex-a3602
  • nsc823807
  • s8791
  • zinc584641430
  • db15035
  • hy-101474a
  • nsc-823807
  • us9447106, 27b (peak 2)
  • (7s)-2-(4-phenoxyphenyl)-7-[1-(prop-2-enoyl)piperidin-4-yl]-4h,5h,6h,7h-pyrazolo[1,5-a]pyrimidine-3-carboxamide
  • bs-15529
  • cs-0021869
  • d11422
  • bgb-3111; bgb 3111; bgb3111
  • (7s)-2-(4-phenoxyphenyl)-7-(1-(prop-2-enoyl)piperidin-4-yl)-4,5,6,7-tetrahydropyrazolo(1,5-a)pyrimidine-3-carboxamide
  • (7s)-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
  • (s)-7-(1-acryloylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
  • 7-(1-acryloyl-4-piperidinyl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo(1,5-a)pyrimidine-3-carboxamide
  • pyrazolo(1,5-a)pyrimidine-3-carboxamide, 4,5,6,7-tetrahydro-7-(1-(1-oxo-2-propen-1-yl)-4-piperidinyl)-2-(4-phenoxyphenyl)-, (7s)-
show 38 synonym(s)
DrugBank:   DB15035 ChEMBL:   CHEMBL3936761
Canonical SMILES:   C=CC(=O)N1CCC(CC1)[C@@H]2CCNc(n23)c(C(=O)N)c(n3)-c4ccc(cc4)Oc5ccccc5
Standard InChI:   InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1
Molecular Formula:   C27H29N5O3 Mol. Weight:   471.22705 logP:   4.2226
HBD:   2 HBA:   6
#Rotatable Bonds:   6 TPSA:   102.48

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) 6J6M BA0
-
-
SHOW