Covpdb









Ligand
Ligand Name:   Ibrutinib
Ligand Type:   non-polymer
Ligand ID:   COVPDB76 PubChem:   24821094
Synonym(s):  
  •   936563-96-1
  • pci-32765
  • imbruvica
  • pci 32765
  • ibrutinib (pci-32765)
  • pci-32765 (ibrutinib)
  • unii-1x70osd4vx
  • cra-032765
  • pc-32765
  • 1x70osd4vx
  • (r)-1-(3-(4-amino-3-(4-phenoxyphenyl)-1h-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one
  • chebi:76612
  • pci32765
  • 1-[(3r)-3-[4-amino-3-(4-phenoxyphenyl)-1h-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl]-2-propen-1-one
  • 1-[(3r)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
  • 1-{(3r)-3-[4-amino-3-(4-phenoxyphenyl)-1h-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one
  • (r)-1-(3-(4-amino-3-(4-phenoxyphenyl)-1h-pyrazolo-[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one
  • (r)-1-(3-(4-amino-3-(4-phenoxyphenyl)-1h-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one.
  • 2-propen-1-one, 1-((3r)-3-(4-amino-3-(4-phenoxyphenyl)-1h-pyrazolo(3,4-d)pyrimidin-1-yl)-1-piperidinyl)-
  • ibrutinib [usan:inn]
  • ibrutinibum
  • jnj 02
  • imbruvica (tn)
  • 1-[(3r)-3-[4-amino-3-(4-phenoxyphenyl)-1h-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
  • 2-propen-1-one, 1-[(3r)-3-[4-amino-3-(4-phenoxyphenyl)-1h-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl]-
  • cra 032765
  • pci-32765-00
  • ibrutinib (jan/usan)
  • ibrutinib/pci-32765
  • ibrutinib (pci32765)
  • imbruvica; pci-32765
  • pci-32765(ibrutinib)
  • mls006010041
  • schembl201859
  • gtpl6912
  • chembl1873475
  • hsdb 8260
  • dtxsid60893450
  • ex-a066
  • amy27873
  • aob87789
  • abp000965
  • bdbm50357312
  • mfcd20261150
  • nsc800769
  • zinc35328014
  • akos022185476
  • acn-030256
  • db09053
  • ebd2165770
  • ex-5960
  • nsc-800769
  • qc-4573
  • sb14736
  • ncgc00187912-01
  • ncgc00187912-02
  • ncgc00187912-03
  • ncgc00187912-12
  • 1-((3r)-3-(4-amino-3-(4-phenoxyphenyl)-1h-pyrazolo(3,4-d)pyrimidin-1-yl)piperidin-1- yl)prop-2-en-1-one
  • ac-26942
  • hy-10997
  • smr004701213
  • ab0008168
  • sw218096-2
  • x7513
  • d10223
  • s-7810
  • a1-01649
  • j-523872
  • q5984881
  • (r)-3-(4-amino-3-(4-phenoxyphenyl)-1h-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-ylprop-2-en-1-one
  • 1-((r)-3-(4-amino-3-(4-phenoxyphenyl)-1h-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one
  • 1-[(3r)-3-[4-amino-3-(4-phenoxyphenyl)-1h-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl]-2-propen-1-one1-[(3r)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3, 4-d]pyrimidin-1-yl]
  • 1-[(3r)-3-[4-amino-3-(4-phenoxyphenyl)-1h-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-propen-1-one
  • 1-[(3r)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3, 4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
  • ibrutinibci-32765mbruvica(r)-1-(3-(4-amino-3-(4-phenoxyphenyl)-1h-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one
  • piperidin-1-yl]prop-2-en-1-one1-{3-[4-amino-3-(4-phenoxy-phenyl)-pyrazolo[3,4-d]pyrimidin-1-yl]-piperidin-1-yl}-propenone
show 76 synonym(s)
DrugBank:   DB09053 ChEMBL:   CHEMBL1873475
Canonical SMILES:   C=CC(=O)N1C[C@@H](CCC1)n2nc(c(c23)c(N)ncn3)-c4ccc(cc4)Oc5ccccc5
Standard InChI:   InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
Molecular Formula:   C25H24N6O2 Mol. Weight:   440.19608 logP:   4.2173
HBD:   1 HBA:   7
#Rotatable Bonds:   5 TPSA:   99.16

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Epidermal growth factor receptor P00533 (EGFR_HUMAN) Homo sapiens (Human) 5YU9 1E8 Kd : 180 nM PDBBind SHOW
Tyrosine-protein kinase BTK Q06187 (BTK_HUMAN) Homo sapiens (Human) 5P9J 8E8
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SHOW
Dual specificity mitogen-activated protein kinase kinase 7 O14733 (MP2K7_HUMAN) Homo sapiens (Human) 6YG2 8E8
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SHOW