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BioLiP

PDB CCD ID: Z6V
Number of entries in BioLiP: 1
Chemical formula: C23 H25 N7 O2
InChI: InChI=1S/C23H25N7O2/c1-14(2)27-23-25-12-18(22(31)30(23)5)19-6-7-21(15(3)28-19)32-17-8-9-24-20(10-17)16-11-26-29(4)13-16/h6-14H,1-5H3,(H,25,27)
InChIKey: TVGAHWWPABTBCX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Cn1cc(cn1)c1nccc(Oc2ccc(nc2C)C2=CN=C(NC(C)C)N(C)C2=O)c1
OpenEye OEToolkits 2.0.7Cc1c(ccc(n1)C2=CN=C(N(C2=O)C)NC(C)C)Oc3ccnc(c3)c4cnn(c4)C
CACTVS 3.385CC(C)NC1=NC=C(C(=O)N1C)c2ccc(Oc3ccnc(c3)c4cnn(C)c4)c(C)n2
Name:Vimseltinib;
3-methyl-5-(6-methyl-5-{[2-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yl]oxy}pyridin-2-yl)-2-[(propan-2-yl)amino]pyrimidin-4(3H)-one
ChEMBL: CHEMBL5095202
DrugBank: DB17520
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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