BioLiP

PDB

BioLiP

PDB CCD ID:

IIE

Number of entries in BioLiP:

Chemical formula:

C25 H29 Cl N4 O2

InChI:

InChI=1S/C25H29ClN4O2/c1-17(2)29-13-11-21(12-14-29)28-25(32)23-15-18-5-3-4-6-22(18)30(23)16-24(31)27-20-9-7-19(26)8-10-20/h3-10,15,17,21H,11-14,16H2,1-2H3,(H,27,31)(H,28,32)

InChIKey:

BDLMBQRBNPDCSS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)N1CCC(CC1)NC(=O)c2cc3ccccc3n2CC(=O)Nc4ccc(cc4)Cl
ACDLabs 10.04	Clc1ccc(cc1)NC(=O)Cn2c4ccccc4cc2C(=O)NC3CCN(C(C)C)CC3
CACTVS 3.341	CC(C)N1CCC(CC1)NC(=O)c2cc3ccccc3n2CC(=O)Nc4ccc(Cl)cc4

Name:

1-{2-[(4-CHLOROPHENYL)AMINO]-2-OXOETHYL}-N-(1-ISOPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE

ChEMBL:

CHEMBL368238

DrugBank:

DB07974

ZINC:

ZINC000013646547

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).