BioLiP

PDB

BioLiP

PDB CCD ID:

IZZ

Number of entries in BioLiP:

Chemical formula:

C17 H21 N5 O

InChI:

InChI=1S/C17H21N5O/c1-11(2)14(10-23)20-16-6-7-17-19-9-15(22(17)21-16)12-4-3-5-13(18)8-12/h3-9,11,14,23H,10,18H2,1-2H3,(H,20,21)/t14-/m1/s1

InChIKey:

PUMVONFFLKPPIM-CQSZACIVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)C(CO)Nc1ccc2ncc(n2n1)c3cccc(c3)N
CACTVS 3.341	CC(C)[CH](CO)Nc1ccc2ncc(n2n1)c3cccc(N)c3
ACDLabs 10.04	n1cc(n2nc(ccc12)NC(C(C)C)CO)c3cccc(N)c3
CACTVS 3.341	CC(C)[C@@H](CO)Nc1ccc2ncc(n2n1)c3cccc(N)c3
OpenEye OEToolkits 1.5.0	CC(C)[C@@H](CO)Nc1ccc2ncc(n2n1)c3cccc(c3)N

Name:

(2S)-2-{[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino}-3-methylbutan-1-ol

DrugBank:

DB08004

ZINC:

ZINC000053683329

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).