BioLiP

PDB

BioLiP

PDB CCD ID:

UW5

Number of entries in BioLiP:

Chemical formula:

C22 H23 N5 O2

InChI:

InChI=1S/C22H23N5O2/c1-22(2,28)11-27-21-18(20(23)24-12-25-21)19(26-27)15-4-3-14-10-17(29-16-7-8-16)6-5-13(14)9-15/h3-6,9-10,12,16,28H,7-8,11H2,1-2H3,(H2,23,24,25)

InChIKey:

NYCAEKAKFOSFFT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(O)Cn1nc(c2ccc3cc(OC4CC4)ccc3c2)c5c(N)ncnc15
OpenEye OEToolkits 2.0.6	CC(C)(Cn1c2c(c(n1)c3ccc4cc(ccc4c3)OC5CC5)c(ncn2)N)O
ACDLabs 12.01	OC(Cn2c1ncnc(c1c(n2)c3ccc4c(c3)ccc(c4)OC5CC5)N)(C)C

Name:

1-{4-amino-3-[6-(cyclopropyloxy)naphthalen-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-methylpropan-2-ol;
UW1553

ChEMBL:

CHEMBL4571877

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).