BioLiP

PDB

BioLiP

PDB CCD ID:

6BF

Number of entries in BioLiP:

Chemical formula:

C25 H32 N6 O

InChI:

InChI=1S/C25H32N6O/c1-29-12-14-30(15-13-29)22-2-4-23(5-3-22)31-18-21(16-28-31)24-8-11-27-17-25(24)32-19-20-6-9-26-10-7-20/h2-5,8,11,16-18,20,26H,6-7,9-10,12-15,19H2,1H3

InChIKey:

BLFBSGVUERKSST-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c2ncc(OCC1CCNCC1)c(c2)c3cn(nc3)c4ccc(cc4)N5CCN(CC5)C
CACTVS 3.385 OpenEye OEToolkits 2.0.4	CN1CCN(CC1)c2ccc(cc2)n3cc(cn3)c4ccncc4OCC5CCNCC5

Name:

1-methyl-4-[4-(4-{3-[(piperidin-4-yl)methoxy]pyridin-4-yl}-1H-pyrazol-1-yl)phenyl]piperazine

ChEMBL:

CHEMBL3824068

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).