BioLiP

PDB

BioLiP

PDB CCD ID:

4EK

Number of entries in BioLiP:

Chemical formula:

C21 H18 F N5

InChI:

InChI=1S/C21H18FN5/c22-16-6-3-5-15(13-16)18-8-4-12-26(18)21-10-9-20-24-14-19(27(20)25-21)17-7-1-2-11-23-17/h1-3,5-7,9-11,13-14,18H,4,8,12H2/t18-/m1/s1

InChIKey:

RKERQEKFTWWCEY-GOSISDBHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1ccnc(c1)c2cnc3n2nc(cc3)N4CCC[C@@H]4c5cccc(c5)F
CACTVS 3.385	Fc1cccc(c1)[CH]2CCCN2c3ccc4ncc(n4n3)c5ccccn5
ACDLabs 12.01	c1(cccc(c1)C5CCCN5c4nn3c(ncc3c2ncccc2)cc4)F
OpenEye OEToolkits 1.9.2	c1ccnc(c1)c2cnc3n2nc(cc3)N4CCCC4c5cccc(c5)F
CACTVS 3.385	Fc1cccc(c1)[C@H]2CCCN2c3ccc4ncc(n4n3)c5ccccn5

Name:

6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-(pyridin-2-yl)imidazo[1,2-b]pyridazine

ChEMBL:

CHEMBL3582439

ZINC:

ZINC000116156918

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).