SEQ2FUN

BioLiP

PDB CCD ID: KX0
Number of entries in BioLiP: 4
Chemical formula: C20 H19 Cl N6 O
InChI: InChI=1S/C20H19ClN6O/c1-12-18-20(26-25-12)23-16-10-17(27-6-8-28-9-7-27)22-11-14(16)19(24-18)13-4-2-3-5-15(13)21/h2-5,10-11H,6-9H2,1H3,(H2,23,25,26)
InChIKey: DQFCVOOFMXEPOC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c2c(n[nH]1)Nc3cc(ncc3C(=N2)c4ccccc4Cl)N5CCOCC5
CACTVS 3.385Cc1[nH]nc2Nc3cc(ncc3C(=Nc12)c4ccccc4Cl)N5CCOCC5
Name:Tinengotinib;
4-[9-(2-chlorophenyl)-6-methyl-2,4,5,8,12-pentazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),3,6,8,11,13-hexaen-13-yl]morpholine
ChEMBL: CHEMBL5314430
DrugBank: DB17384
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).