BioLiP

PDB

BioLiP

PDB CCD ID:

QMV

Number of entries in BioLiP:

Chemical formula:

C18 H12 Cl F N6 O

InChI:

InChI=1S/C18H12ClFN6O/c19-13-7-11(1-2-14(13)20)17-18(25(5-6-27)10-23-17)15-3-4-16-22-9-12(8-21)26(16)24-15/h1-4,7,9-10,27H,5-6H2

InChIKey:

VZZBCNXVZFAIQX-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1(c(cc(cc1)c4c(c3ccc2n(c(cn2)C#N)n3)n(cn4)CCO)Cl)F
OpenEye OEToolkits 2.0.6	c1cc(c(cc1c2c(n(cn2)CCO)c3ccc4ncc(n4n3)C#N)Cl)F
CACTVS 3.385	OCCn1cnc(c2ccc(F)c(Cl)c2)c1c3ccc4ncc(C#N)n4n3

Name:

6-[4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-1H-imidazol-5-yl]imidazo[1,2-b]pyridazine-3-carbonitrile

ChEMBL:

CHEMBL4514379

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).