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BioLiP

PDB CCD ID: QFQ
Number of entries in BioLiP: 1
Chemical formula: C23 H28 N10 O
InChI: InChI=1S/C23H28N10O/c1-14-18(27-16-5-4-9-25-12-16)13-33(30-14)20-8-10-26-23(29-20)28-15-6-7-19-17(11-15)21(22(34)24-2)31-32(19)3/h6-8,10-11,13,16,25,27H,4-5,9,12H2,1-3H3,(H,24,34)(H,26,28,29)/t16-/m1/s1
InChIKey: CGMCYALTKDQISD-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)c1nn(C)c2ccc(Nc3nccc(n3)n4cc(N[C@@H]5CCCNC5)c(C)n4)cc12
CACTVS 3.385CNC(=O)c1nn(C)c2ccc(Nc3nccc(n3)n4cc(N[CH]5CCCNC5)c(C)n4)cc12
OpenEye OEToolkits 2.0.7Cc1c(cn(n1)c2ccnc(n2)Nc3ccc4c(c3)c(nn4C)C(=O)NC)N[C@@H]5CCCNC5
OpenEye OEToolkits 2.0.7Cc1c(cn(n1)c2ccnc(n2)Nc3ccc4c(c3)c(nn4C)C(=O)NC)NC5CCCNC5
Name:~{N},1-dimethyl-5-[[4-[3-methyl-4-[[(3~{R})-piperidin-3-yl]amino]pyrazol-1-yl]pyrimidin-2-yl]amino]indazole-3-carboxamide
ChEMBL: CHEMBL4760325
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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