BioLiP

PDB

BioLiP

PDB CCD ID:

4UT

Number of entries in BioLiP:

Chemical formula:

C27 H29 N5 O2

InChI:

InChI=1S/C27H29N5O2/c1-3-31-13-15-32(16-14-31)22-10-7-19(8-11-22)27(33)28-26-24-12-9-21(18-25(24)29-30-26)20-5-4-6-23(17-20)34-2/h4-12,17-18H,3,13-16H2,1-2H3,(H2,28,29,30,33)

InChIKey:

LDEZCHXBGZHBFD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CCN1CCN(CC1)c2ccc(cc2)C(=O)Nc3c4ccc(cc4n[nH]3)c5cccc(c5)OC
CACTVS 3.385	CCN1CCN(CC1)c2ccc(cc2)C(=O)Nc3[nH]nc4cc(ccc34)c5cccc(OC)c5
ACDLabs 12.01	c2(ccc(N1CCN(CC)CC1)cc2)C(=O)Nc3nnc5c3ccc(c4cccc(c4)OC)c5

Name:

4-(4-ethylpiperazin-1-yl)-N-[6-(3-methoxyphenyl)-2H-indazol-3-yl]benzamide

ChEMBL:

CHEMBL4063676

ZINC:

ZINC000230586389

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).