BioLiP

PDB

BioLiP

PDB CCD ID:

A1L4C

Number of entries in BioLiP:

Chemical formula:

C27 H30 N8 O

InChI:

InChI=1S/C27H30N8O/c1-2-35-17-24(26(32-35)20-4-3-10-28-16-20)25-9-11-29-27(31-25)30-21-5-7-22(8-6-21)33-12-14-34(15-13-33)23-18-36-19-23/h3-11,16-17,23H,2,12-15,18-19H2,1H3,(H,29,30,31)

InChIKey:

WDBAIPMUEUJXOZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCn1cc(c2ccnc(Nc3ccc(cc3)N4CCN(CC4)C5COC5)n2)c(n1)c6cccnc6
OpenEye OEToolkits 2.0.7	CCn1cc(c(n1)c2cccnc2)c3ccnc(n3)Nc4ccc(cc4)N5CCN(CC5)C6COC6

Name:

4-(1-ethyl-3-pyridin-3-yl-pyrazol-4-yl)-~{N}-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine

ChEMBL:

CHEMBL5823273

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).