BioLiP

PDB

BioLiP

PDB CCD ID:

9NQ

Number of entries in BioLiP:

Chemical formula:

C21 H25 F3 N6 O2

InChI:

InChI=1S/C21H25F3N6O2/c1-3-18(31)30-6-4-13(10-30)28-19-15-11-29(7-5-17(15)26-12-27-19)14-8-16(21(22,23)24)20(32-2)25-9-14/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,26,27,28)/t13-/m0/s1

InChIKey:

MWKYMZXCGYXLPL-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(=O)N1CC[C@@H](C1)Nc2ncnc3CCN(Cc23)c4cnc(OC)c(c4)C(F)(F)F
OpenEye OEToolkits 2.0.6	CCC(=O)N1CCC(C1)Nc2c3c(ncn2)CCN(C3)c4cc(c(nc4)OC)C(F)(F)F
OpenEye OEToolkits 2.0.6	CCC(=O)N1CC[C@@H](C1)Nc2c3c(ncn2)CCN(C3)c4cc(c(nc4)OC)C(F)(F)F
CACTVS 3.385	CCC(=O)N1CC[CH](C1)Nc2ncnc3CCN(Cc23)c4cnc(OC)c(c4)C(F)(F)F

Name:

Leniolisib

ChEMBL:

CHEMBL3643413

DrugBank:

DB16217

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).