BioLiP

PDB

BioLiP

PDB CCD ID:

6T2

Number of entries in BioLiP:

Chemical formula:

C26 H29 N5 O2

InChI:

InChI=1S/C26H29N5O2/c1-26(14-32-15-26)16-33-20-6-7-22-21(13-20)28-17-31(22)24-8-5-18-3-2-4-23(25(18)29-24)30-11-9-19(27)10-12-30/h2-8,13,17,19H,9-12,14-16,27H2,1H3

InChIKey:

DYNHJHQFHQTFTP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	CC1(COC1)COc2ccc3c(c2)ncn3c4ccc5cccc(c5n4)N6CCC(CC6)N
CACTVS 3.385	CC1(COC1)COc2ccc3n(cnc3c2)c4ccc5cccc(N6CCC(N)CC6)c5n4

Name:

1-(2-{5-[(3-Methyloxetan-3-yl)methoxy]-1H-benzimidazol-1-yl}quinolin-8-yl)piperidin-4-amine;
Crenolanib

ChEMBL:

CHEMBL2105728

DrugBank:

DB11832

ZINC:

ZINC000003820043

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).