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BioLiP Library

PDB CCD ID: WAI
Number of entries in BioLiP: 1
Chemical formula: C22 H26 Cl N7
InChI: InChI=1S/C22H26ClN7/c1-16-2-3-18(15-19(16)23)27-22-26-8-5-20(28-22)17-4-7-25-21(14-17)30-12-10-29(9-6-24)11-13-30/h2-5,7-8,14-15H,6,9-13,24H2,1H3,(H,26,27,28)
InChIKey: RHOOHUMOHVIXEF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Clc1c(ccc(c1)Nc2nccc(n2)c3cc(ncc3)N4CCN(CCN)CC4)C
CACTVS 3.341Cc1ccc(Nc2nccc(n2)c3ccnc(c3)N4CCN(CCN)CC4)cc1Cl
OpenEye OEToolkits 1.5.0Cc1ccc(cc1Cl)Nc2nccc(n2)c3ccnc(c3)N4CCN(CC4)CCN
Name:4-{2-[4-(2-AMINOETHYL)PIPERAZIN-1-YL]PYRIDIN-4-YL}-N-(3-CHLORO-4-METHYLPHENYL)PYRIMIDIN-2-AMINE
ChEMBL: CHEMBL1161626
DrugBank: DB03916
ZINC: ZINC000022921405
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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