BioLiP

PDB

BioLiP

PDB CCD ID:

A5B

Number of entries in BioLiP:

Chemical formula:

C27 H20 Cl F N4 O4

InChI:

InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)

InChIKey:

ZLHFILGSQDJULK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	COc1cccc(c1C2=NCc3cnc(nc3-c4c2cc(cc4)Cl)Nc5ccc(c(c5)OC)C(=O)O)F
CACTVS 3.385	COc1cccc(F)c1C2=NCc3cnc(Nc4ccc(C(O)=O)c(OC)c4)nc3c5ccc(Cl)cc25
ACDLabs 12.01	COc1cc(ccc1C(O)=O)Nc2nc3c(cn2)CN=C(c4c3ccc(Cl)c4)c5c(F)cccc5OC

Name:

alisertib

ChEMBL:

CHEMBL483158

DrugBank:

DB05220

ZINC:

ZINC000040939534

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).