SEQ2FUN

BioLiP

PDB CCD ID: K51
Number of entries in BioLiP: 1
Chemical formula: C18 H19 N5 O
InChI: InChI=1S/C18H19N5O/c1-12(2)15(11-24)21-17-7-8-18-20-10-16(23(18)22-17)14-5-3-13(9-19)4-6-14/h3-8,10,12,15,24H,11H2,1-2H3,(H,21,22)/t15-/m1/s1
InChIKey: CQZVJEKKNHOFNB-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CC(C)[C@@H](CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C#N
ACDLabs 10.04N#Cc3ccc(c1cnc2ccc(nn12)NC(C(C)C)CO)cc3
OpenEye OEToolkits 1.5.0CC(C)C(CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C#N
CACTVS 3.341CC(C)[CH](CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C#N
Name:4-(6-{[(1S)-1-(HYDROXYMETHYL)-2-METHYLPROPYL]AMINO}IMIDAZO[1,2-B]PYRIDAZIN-3-YL)BENZONITRILE
ChEMBL: CHEMBL495709
ZINC: ZINC000016052699
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).