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BioLiP Library

PDB CCD ID: A1D6J
Number of entries in BioLiP: 1
Chemical formula: C25 H27 N5 O2
InChI: InChI=1S/C25H27N5O2/c1-16-13-21(28-29(3)25(16)31)24-27-22-15-26-20(19-9-11-32-12-10-19)14-23(22)30(24)17(2)18-7-5-4-6-8-18/h4-8,13-15,17,19H,9-12H2,1-3H3/t17-/m0/s1
InChIKey: QNFGQQDKBYVNAS-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1=CC(=NN(C1=O)C)c2nc3cnc(cc3n2[C@@H](C)c4ccccc4)C5CCOCC5
CACTVS 3.385C[CH](n1c2cc(ncc2nc1C3=NN(C)C(=O)C(=C3)C)C4CCOCC4)c5ccccc5
CACTVS 3.385C[C@H](n1c2cc(ncc2nc1C3=NN(C)C(=O)C(=C3)C)C4CCOCC4)c5ccccc5
OpenEye OEToolkits 2.0.7CC1=CC(=NN(C1=O)C)c2nc3cnc(cc3n2C(C)c4ccccc4)C5CCOCC5
Name:2,4-dimethyl-6-[6-(oxan-4-yl)-1-[(1~{S})-1-phenylethyl]imidazo[4,5-c]pyridin-2-yl]pyridazin-3-one;
BRD4 Inhibitor-10
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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