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BioLiP

PDB CCD ID: 3E8
Number of entries in BioLiP: 6
Chemical formula: C29 H28 N6 O2
InChI: InChI=1S/C29H28N6O2/c1-34-12-10-21(11-13-34)20-37-26-17-31-29(32-18-26)25-7-3-5-23(15-25)19-35-28(36)9-8-27(33-35)24-6-2-4-22(14-24)16-30/h2-9,14-15,17-18,21H,10-13,19-20H2,1H3
InChIKey: AHYMHWXQRWRBKT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN1CCC(CC1)COc2cnc(nc2)c3cccc(c3)CN4C(=O)C=CC(=N4)c5cccc(c5)C#N
CACTVS 3.385CN1CCC(CC1)COc2cnc(nc2)c3cccc(CN4N=C(C=CC4=O)c5cccc(c5)C#N)c3
ACDLabs 12.01N#Cc5cccc(C1=NN(C(=O)C=C1)Cc4cc(c3ncc(OCC2CCN(C)CC2)cn3)ccc4)c5
Name:3-[1-(3-{5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl}benzyl)-6-oxo-1,6-dihydropyridazin-3-yl]benzonitrile
ChEMBL: CHEMBL3402762
DrugBank: DB15133
ZINC: ZINC000043202335
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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