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BioLiP

PDB CCD ID: UTM
Number of entries in BioLiP: 6
Chemical formula: C36 H35 N5 O
InChI: InChI=1S/C36H35N5O/c1-40-16-18-41(19-17-40)25-27-7-10-31(33-24-39-35-12-15-38-23-34(33)35)36(21-27)42-20-13-26-5-8-29(9-6-26)30-4-2-3-28-11-14-37-22-32(28)30/h2-12,14-15,21-24,39H,13,16-20,25H2,1H3
InChIKey: KOBJJEIVOKWSMI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N7(Cc1ccc(c(c1)OCCc2ccc(cc2)c3c4c(ccc3)ccnc4)c5cnc6c5cncc6)CCN(C)CC7
CACTVS 3.385CN1CCN(CC1)Cc2ccc(c(OCCc3ccc(cc3)c4cccc5ccncc45)c2)c6c[nH]c7ccncc67
OpenEye OEToolkits 2.0.7CN1CCN(CC1)Cc2ccc(c(c2)OCCc3ccc(cc3)c4cccc5c4cncc5)c6c[nH]c7c6cncc7
Name:8-[4-(2-{5-[(4-methylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenoxy}ethyl)phenyl]isoquinoline
ChEMBL: CHEMBL4779359
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)(download the PDF file).
  • 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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