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BioLiP

PDB CCD ID: 373
Number of entries in BioLiP: 1
Chemical formula: C24 H26 N4 O
InChI: InChI=1S/C24H26N4O/c25-14-16-7-9-28(10-8-16)15-17-5-6-22-19(11-17)13-23(26-22)20-12-18-3-1-2-4-21(18)27-24(20)29/h1-6,11-13,16,26H,7-10,14-15,25H2,(H,27,29)
InChIKey: KBIHHEGEALBUMT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C=C(C(=O)N2)c3cc4cc(ccc4[nH]3)CN5CCC(CC5)CN
CACTVS 3.341NCC1CCN(CC1)Cc2ccc3[nH]c(cc3c2)C4=Cc5ccccc5NC4=O
ACDLabs 10.04O=C1Nc5ccccc5C=C1c3cc2cc(ccc2n3)CN4CCC(CC4)CN
Name:3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)QUINOLIN-2(1H)-ONE
ChEMBL: CHEMBL221735
DrugBank: DB07025
ZINC: ZINC000016052151
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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