BioLiP

PDB

BioLiP

PDB CCD ID:

6V3

Number of entries in BioLiP:

Chemical formula:

C29 H28 N6 O2

InChI:

InChI=1S/C29H28N6O2/c1-34-15-17-35(18-16-34)26-4-2-3-20-19-22(7-10-24(20)26)33-29(36)32-21-5-8-23(9-6-21)37-27-12-14-31-28-25(27)11-13-30-28/h2-14,19H,15-18H2,1H3,(H,30,31)(H2,32,33,36)

InChIKey:

WQRGBJPKMNUGRL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	CN1CCN(CC1)c2cccc3c2ccc(c3)NC(=O)Nc4ccc(cc4)Oc5ccnc6c5cc[nH]6
CACTVS 3.385	CN1CCN(CC1)c2cccc3cc(NC(=O)Nc4ccc(Oc5ccnc6[nH]ccc56)cc4)ccc23

Name:

1-(4-((1H-pyrrolo[2,3-b]pyridin-4-yl)oxy)phenyl)-3-(5-(4-methylpiperazin-1-yl)naphthalen-2-yl)urea

ChEMBL:

CHEMBL4095421

ZINC:

ZINC000584905231

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).