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BioLiP

PDB CCD ID: 45Q
Number of entries in BioLiP: 1
Chemical formula: C23 H28 N6 O
InChI: InChI=1S/C23H28N6O/c1-16-13-19(7-8-20(16)24)21-14-22(27-26-21)25-23(30)18-5-3-17(4-6-18)15-29-11-9-28(2)10-12-29/h3-8,13-14H,9-12,15,24H2,1-2H3,(H2,25,26,27,30)
InChIKey: BUBLMWQDUODHGD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3[nH]nc(c3)c4ccc(N)c(C)c4
OpenEye OEToolkits 2.0.4Cc1cc(ccc1N)c2cc([nH]n2)NC(=O)c3ccc(cc3)CN4CCN(CC4)C
ACDLabs 12.01c2(nnc(c1cc(c(N)cc1)C)c2)NC(c3ccc(cc3)CN4CCN(CC4)C)=O
Name:N-[3-(4-amino-3-methylphenyl)-1H-pyrazol-5-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
ChEMBL: CHEMBL3809012
ZINC: ZINC000584904640
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).
  • 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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