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BioLiP

PDB CCD ID: 5EW
Number of entries in BioLiP: 2
Chemical formula: C26 H24 Cl N7 O
InChI: InChI=1S/C26H24ClN7O/c1-15-8-10-33(4)25(35)23(15)18-12-21(24(27)30-14-18)34-16(2)11-17-5-6-19(13-20(17)34)31-26-29-9-7-22(28-3)32-26/h5-14H,1-4H3,(H2,28,29,31,32)
InChIKey: UFLRBTMJLDXXGQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1cc2ccc(cc2n1c3cc(cnc3Cl)C4=C(C=CN(C4=O)C)C)Nc5nccc(n5)NC
ACDLabs 12.01c1(nc(ccn1)NC)Nc2cc5c(cc2)cc(C)n5c3c(ncc(c3)C=4C(=O)N(C=CC=4C)C)Cl
CACTVS 3.385CNc1ccnc(Nc2ccc3cc(C)n(c4cc(cnc4Cl)C5=C(C)C=CN(C)C5=O)c3c2)n1
Name:6'-chloro-1,4-dimethyl-5'-(2-methyl-6-{[4-(methylamino)pyrimidin-2-yl]amino}-1H-indol-1-yl)-3,3'-bipyridin-2(1H)-one
ChEMBL: CHEMBL4549878
ZINC: ZINC000584904937
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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