SEQ2FUN

BioLiP

PDB CCD ID: EGP
Number of entries in BioLiP: 4
Chemical formula: C31 H39 N7 O2 S
InChI: InChI=1S/C31H39N7O2S/c1-35-10-12-36(13-11-35)20-24-21-38(22-30(39)37-14-16-40-17-15-37)29-18-25(6-7-27(24)29)34-31(41)32-9-8-23-19-33-28-5-3-2-4-26(23)28/h2-7,18-19,21,33H,8-17,20,22H2,1H3,(H2,32,34,41)
InChIKey: KSDJEFBPBCSCLA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN1CCN(CC1)Cc2cn(c3c2ccc(c3)NC(=S)NCCc4c[nH]c5c4cccc5)CC(=O)N6CCOCC6
CACTVS 3.385CN1CCN(CC1)Cc2cn(CC(=O)N3CCOCC3)c4cc(NC(=S)NCCc5c[nH]c6ccccc56)ccc24
ACDLabs 12.01n2(cc(CN1CCN(C)CC1)c3ccc(cc23)NC(NCCc4cnc5ccccc45)=S)CC(=O)N6CCOCC6
Name:N-[2-(1H-indol-3-yl)ethyl]-N'-{3-[(4-methylpiperazin-1-yl)methyl]-1-[2-(morpholin-4-yl)-2-oxoethyl]-1H-indol-6-yl}thiourea
ChEMBL: CHEMBL4163317
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).