SEQ2FUN

BioLiP

PDB CCD ID: 422
Number of entries in BioLiP: 1
Chemical formula: C23 H24 N6
InChI: InChI=1S/C23H24N6/c24-12-15-5-7-29(8-6-15)14-17-2-4-20-18(9-17)11-22(26-20)23-19-3-1-16(13-25)10-21(19)27-28-23/h1-4,9-11,15,26H,5-8,12,14,24H2,(H,27,28)
InChIKey: WBKUBPBCFYCSRT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2c(cc1CN3CCC(CC3)CN)cc([nH]2)c4c5ccc(cc5[nH]n4)C#N
CACTVS 3.341NCC1CCN(CC1)Cc2ccc3[nH]c(cc3c2)c4n[nH]c5cc(ccc45)C#N
ACDLabs 10.04N#Cc1cc2c(cc1)c(nn2)c4cc3cc(ccc3n4)CN5CCC(CC5)CN
Name:3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)-1H-INDAZOLE-6-CARBONITRILE
ChEMBL: CHEMBL221181
DrugBank: DB07075
ZINC: ZINC000016052149
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).