BioLiP

PDB

BioLiP

PDB CCD ID:

IYZ

Number of entries in BioLiP:

Chemical formula:

C18 H18 N4 O

InChI:

InChI=1S/C18H18N4O/c1-12(23)14-3-2-4-15(9-14)16-11-20-18-8-7-17(21-22(16)18)19-10-13-5-6-13/h2-4,7-9,11,13H,5-6,10H2,1H3,(H,19,21)

InChIKey:

IVUBNTNWKIPCPS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC(=O)c1cccc(c1)c2cnc3ccc(NCC4CC4)nn23
OpenEye OEToolkits 1.5.0	CC(=O)c1cccc(c1)c2cnc3n2nc(cc3)NCC4CC4
ACDLabs 10.04	O=C(c4cccc(c1cnc2ccc(nn12)NCC3CC3)c4)C

Name:

1-(3-{6-[(CYCLOPROPYLMETHYL)AMINO]IMIDAZO[1,2-B]PYRIDAZIN-3-YL}PHENYL)ETHANONE;
IMIDAZOPYRIDAZIN 1

ChEMBL:

CHEMBL200528

DrugBank:

DB04715

ZINC:

ZINC000012504477

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).