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BioLiP

PDB CCD ID: IBJ
Number of entries in BioLiP: 4
Chemical formula: C23 H22 N8 O2
InChI: InChI=1S/C23H22N8O2/c32-10-9-31-21(11-20(30-31)18-3-1-2-8-26-18)29-23(33)22-19(27-16-12-24-14-25-13-16)7-6-17(28-22)15-4-5-15/h1-3,6-8,11-15,27,32H,4-5,9-10H2,(H,29,33)
InChIKey: PNQGMRYTSZRWLB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01OCCn1nc(cc1NC(=O)c1nc(ccc1Nc1cncnc1)C1CC1)c1ccccn1
OpenEye OEToolkits 2.0.7c1ccnc(c1)c2cc(n(n2)CCO)NC(=O)c3c(ccc(n3)C4CC4)Nc5cncnc5
CACTVS 3.385OCCn1nc(cc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4)c5ccccn5
Name:6-cyclopropyl-N-[1-(2-hydroxyethyl)-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
ChEMBL: CHEMBL3642183
ZINC: ZINC000096167383
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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