SEQ2FUN

BioLiP

PDB CCD ID: A1BPC
Number of entries in BioLiP: 2
Chemical formula: C25 H26 N8 O
InChI: InChI=1S/C25H26N8O/c1-5-16-10-17(24(26)34)6-7-20(16)33-25-22(23(30-33)15(2)3)21(8-9-27-25)32-13-19(28-14-32)18-11-29-31(4)12-18/h6-15H,5H2,1-4H3,(H2,26,34)
InChIKey: NVVPMZUGELHVMH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CCc1cc(ccc1n2c3c(c(ccn3)n4cc(nc4)c5cnn(c5)C)c(n2)C(C)C)C(=O)N
ACDLabs 14.52Cn1cc(cn1)c1ncn(c1)c1ccnc2n(nc(C(C)C)c21)c1ccc(cc1CC)C(N)=O
CACTVS 3.385CCc1cc(ccc1n2nc(C(C)C)c3c(ccnc23)n4cnc(c4)c5cnn(C)c5)C(N)=O
Name:(4P)-3-ethyl-4-[(4P)-4-[(4M)-4-(1-methyl-1H-pyrazol-4-yl)-1H-imidazol-1-yl]-3-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl]benzamide;
Tas-116;
Pimitespib;
Jeselhy
ChEMBL: CHEMBL3661115
DrugBank: DB14876
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).