BioLiP

PDB

BioLiP

PDB CCD ID:

J4M

Number of entries in BioLiP:

Chemical formula:

C18 H16 F2 N6

InChI:

InChI=1S/C18H16F2N6/c1-10-7-15(24-23-10)16-9-21-18-6-5-17(25-26(16)18)22-11(2)13-4-3-12(19)8-14(13)20/h3-9,11H,1-2H3,(H,22,25)(H,23,24)/t11-/m0/s1

InChIKey:

SMKJDFHRUWJNRS-NSHDSACASA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](Nc1ccc2ncc(n2n1)c3cc(C)[nH]n3)c4ccc(F)cc4F
CACTVS 3.385	C[C@H](Nc1ccc2ncc(n2n1)c3cc(C)[nH]n3)c4ccc(F)cc4F
OpenEye OEToolkits 2.0.6	Cc1cc(n[nH]1)c2cnc3n2nc(cc3)NC(C)c4ccc(cc4F)F
OpenEye OEToolkits 2.0.6	Cc1cc(n[nH]1)c2cnc3n2nc(cc3)N[C@@H](C)c4ccc(cc4F)F
ACDLabs 12.01	c4(NC(c1ccc(cc1F)F)C)ccc2n(c(cn2)c3cc(C)nn3)n4

Name:

N-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(5-methyl-1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-amine

ChEMBL:

CHEMBL4562879

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).