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BioLiP

PDB CCD ID: JWF
Number of entries in BioLiP: 2
Chemical formula: C23 H23 Cl N8 O
InChI: InChI=1S/C23H23ClN8O/c1-30-10-12-31(13-11-30)18-8-4-17(5-9-18)27-20-14-21(33)32(19-6-2-16(24)3-7-19)29-22(20)23-25-15-26-28-23/h2-9,14-15,27H,10-13H2,1H3,(H,25,26,28)
InChIKey: QFOJWYRWOUEPJP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc5ccc(N4N=C(c1ncnn1)C(Nc3ccc(N2CCN(C)CC2)cc3)=CC4=O)cc5
OpenEye OEToolkits 1.9.2CN1CCN(CC1)c2ccc(cc2)NC3=CC(=O)N(N=C3c4[nH]ncn4)c5ccc(cc5)Cl
CACTVS 3.385CN1CCN(CC1)c2ccc(NC3=CC(=O)N(N=C3c4[nH]ncn4)c5ccc(Cl)cc5)cc2
Name:5-[4-(4-methylpiperazin-1-yl)phenylamino]-2-(4-chlorophenyl)-6-(1H-1,2,4-triazol-5-yl)-3(2H)-pyridazinone
ChEMBL: CHEMBL3139285
ZINC: ZINC000095921397
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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