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BioLiP

PDB CCD ID: B4E
Number of entries in BioLiP: 4
Chemical formula: C16 H15 Cl N4 O2
InChI: InChI=1S/C16H15ClN4O2/c17-12-7-11-8-13(9-12)23-6-5-22-4-2-18-15-1-3-21-16(20-15)14(11)10-19-21/h1,3,7-10H,2,4-6H2,(H,18,20)
InChIKey: KTSDBMVHAKWDRK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cn2c3c(cn2)-c4cc(cc(c4)Cl)OCCOCCNc1n3
CACTVS 3.385Clc1cc2OCCOCCNc3ccn4ncc(c(c1)c2)c4n3
Name:cyclical inhibitor OD36
ChEMBL: CHEMBL4531690
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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