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BioLiP

PDB CCD ID: YJA
Number of entries in BioLiP: 2
Chemical formula: C26 H30 F N7 O3
InChI: InChI=1S/C26H30FN7O3/c1-2-34(10-11-35)9-4-12-37-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(36)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17,35H,2,4,9-12,15H2,1H3,(H,30,36)(H2,28,29,31,32,33)
InChIKey: QYZOGCMHVIGURT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(Nc1cccc(F)c1)Cc4nnc(Nc3ncnc2c3ccc(OCCCN(CC)CCO)c2)c4
OpenEye OEToolkits 1.9.2CCN(CCCOc1ccc2c(c1)ncnc2Nc3cc(n[nH]3)CC(=O)Nc4cccc(c4)F)CCO
CACTVS 3.385CCN(CCO)CCCOc1ccc2c(Nc3[nH]nc(CC(=O)Nc4cccc(F)c4)c3)ncnc2c1
Name:2-[5-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-3-yl]-N-(3-fluorophenyl)ethanamide
ChEMBL: CHEMBL215152
ZINC: ZINC000016697102
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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