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BioLiP

PDB CCD ID: 052
Number of entries in BioLiP: 1
Chemical formula: C29 H32 N6 O3
InChI: InChI=1S/C29H32N6O3/c1-20-17-21(7-10-24(20)29(36)32-22-8-9-22)25-19-31-35-26(30-11-12-34-13-15-37-16-14-34)18-27(33-28(25)35)38-23-5-3-2-4-6-23/h2-7,10,17-19,22,30H,8-9,11-16H2,1H3,(H,32,36)
InChIKey: AKGWVDBXMHMMSD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1cc(ccc1C(=O)NC2CC2)c3cnn4c3nc(cc4NCCN5CCOCC5)Oc6ccccc6
CACTVS 3.385Cc1cc(ccc1C(=O)NC2CC2)c3cnn4c(NCCN5CCOCC5)cc(Oc6ccccc6)nc34
ACDLabs 12.01c4(c1cc(C)c(cc1)C(NC2CC2)=O)cnn5c(NCCN3CCOCC3)cc(nc45)Oc6ccccc6
Name:N-cyclopropyl-2-methyl-4-(7-{[2-(morpholin-4-yl)ethyl]amino}-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl)benzamide
ChEMBL: CHEMBL4570284
ZINC: ZINC000221954663
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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