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BioLiP

PDB CCD ID: 3RJ
Number of entries in BioLiP: 5
Chemical formula: C22 H20 N8
InChI: InChI=1S/C22H20N8/c1-2-7-16-15(6-1)21(27-20-11-18(29-30-20)13-4-3-5-13)28-22(26-16)25-14-8-9-17-19(10-14)24-12-23-17/h1-2,6-13H,3-5H2,(H,23,24)(H3,25,26,27,28,29,30)
InChIKey: DLCOOKRUECVLCI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c(nc(n2)Nc3ccc4c(c3)[nH]cn4)Nc5cc([nH]n5)C6CCC6
CACTVS 3.385C1CC(C1)c2[nH]nc(Nc3nc(Nc4ccc5nc[nH]c5c4)nc6ccccc36)c2
ACDLabs 12.01n1c(nc4c(c1Nc2nnc(c2)C3CCC3)cccc4)Nc6ccc5ncnc5c6
Name:N~2~-(1H-benzimidazol-6-yl)-N~4~-(5-cyclobutyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine
ChEMBL: CHEMBL3605055
ZINC: ZINC000222072661
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)(download the PDF file).
  • 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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