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BioLiP

PDB CCD ID: NKF
Number of entries in BioLiP: 2
Chemical formula: C22 H24 N6 O
InChI: InChI=1S/C22H24N6O/c1-14-17(12-23)5-4-6-18(14)15(2)25-22-19-11-21(28-7-9-29-10-8-28)24-13-20(19)16(3)26-27-22/h4-6,11,13,15H,7-10H2,1-3H3,(H,25,27)/t15-/m1/s1
InChIKey: ILPWEAHQRAWJIU-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](Nc1nnc(C)c2cnc(cc12)N3CCOCC3)c4cccc(C#N)c4C
ACDLabs 12.01N#Cc1cccc(c1C)C(C)Nc1nnc(C)c2cnc(cc12)N1CCOCC1
OpenEye OEToolkits 2.0.7Cc1c(cccc1C(C)Nc2c3cc(ncc3c(nn2)C)N4CCOCC4)C#N
CACTVS 3.385C[C@@H](Nc1nnc(C)c2cnc(cc12)N3CCOCC3)c4cccc(C#N)c4C
OpenEye OEToolkits 2.0.7Cc1c(cccc1[C@@H](C)Nc2c3cc(ncc3c(nn2)C)N4CCOCC4)C#N
Name:2-methyl-3-[(1R)-1-{[4-methyl-7-(morpholin-4-yl)pyrido[3,4-d]pyridazin-1-yl]amino}ethyl]benzonitrile
ChEMBL: CHEMBL5192659
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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