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BioLiP

PDB CCD ID: KJC
Number of entries in BioLiP: 4
Chemical formula: C22 H26 N8 O3
InChI: InChI=1S/C22H26N8O3/c1-22(2,33)11-25-20(31)19-17(10-30(3)29-19)28-21(32)18-16(26-14-8-23-12-24-9-14)7-6-15(27-18)13-4-5-13/h6-10,12-13,26,33H,4-5,11H2,1-3H3,(H,25,31)(H,28,32)
InChIKey: KQDRIBLXDBIQSF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(CNC(=O)c1c(cn(n1)C)NC(=O)c2c(ccc(n2)C3CC3)Nc4cncnc4)O
CACTVS 3.385Cn1cc(NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4)c(n1)C(=O)NCC(C)(C)O
ACDLabs 12.01O=C(NCC(C)(C)O)c1nn(C)cc1NC(=O)c1nc(ccc1Nc1cncnc1)C1CC1
Name:6-cyclopropyl-N-{3-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-methyl-1H-pyrazol-4-yl}-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
ChEMBL: CHEMBL3685469
ZINC: ZINC000148294282
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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