SEQ2FUN

BioLiP

PDB CCD ID: MZJ
Number of entries in BioLiP: 1
Chemical formula: C25 H27 N5 O2
InChI: InChI=1S/C25H27N5O2/c1-2-22(31)30-14-12-18(13-15-30)16-27-25-23(24(26)28-17-29-25)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-11,17-18H,1,12-16H2,(H3,26,27,28,29)
InChIKey: QUIWHXQETADMGN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ncnc(NCC2CCN(CC2)C(=O)C=C)c1c3ccc(Oc4ccccc4)cc3
OpenEye OEToolkits 2.0.7C=CC(=O)N1CCC(CC1)CNc2c(c(ncn2)N)c3ccc(cc3)Oc4ccccc4
ACDLabs 12.01n1c(c(c(nc1)N)c2ccc(cc2)Oc3ccccc3)NCC4CCN(C(=O)[C@H]=C)CC4
Name:1-[4-({[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino}methyl)piperidin-1-yl]prop-2-en-1-one;
Evobrutinib
ChEMBL: CHEMBL4072833
DrugBank: DB15170
ZINC: ZINC000205623965
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).