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BioLiP

PDB CCD ID: EBI
Number of entries in BioLiP: 1
Chemical formula: C23 H24 F N9 O
InChI: InChI=1S/C23H24FN9O/c1-23(21(34)26-15-7-8-18(24)25-13-15)9-3-10-32(23)22-28-20(17-4-2-11-33(17)31-22)27-19-12-16(29-30-19)14-5-6-14/h2,4,7-8,11-14H,3,5-6,9-10H2,1H3,(H,26,34)(H2,27,28,29,30,31)/t23-/m0/s1
InChIKey: LQVXSNNAFNGRAH-QHCPKHFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC1(CCCN1c2nc(c3cccn3n2)Nc4cc(n[nH]4)C5CC5)C(=O)Nc6ccc(nc6)F
CACTVS 3.352C[C]1(CCCN1c2nn3cccc3c(Nc4[nH]nc(c4)C5CC5)n2)C(=O)Nc6ccc(F)nc6
CACTVS 3.352C[C@]1(CCCN1c2nn3cccc3c(Nc4[nH]nc(c4)C5CC5)n2)C(=O)Nc6ccc(F)nc6
OpenEye OEToolkits 1.7.0C[C@]1(CCCN1c2nc(c3cccn3n2)Nc4cc(n[nH]4)C5CC5)C(=O)Nc6ccc(nc6)F
ACDLabs 11.02Fc1ncc(cc1)NC(=O)C6(N(c3nn2c(ccc2)c(n3)Nc4cc(nn4)C5CC5)CCC6)C
Name:1-{4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}-N-(6-fluoropyridin-3-yl)-2-methyl-L-proli namide;
BMS-754807
ChEMBL: CHEMBL575448
DrugBank: DB15399
ZINC: ZINC000043203317
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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