BioLiP

PDB

BioLiP

PDB CCD ID:

38G

Number of entries in BioLiP:

Chemical formula:

C24 H27 N5 O3

InChI:

InChI=1S/C24H27N5O3/c1-28(2)12-11-25-24(31)18-6-4-5-17(13-18)20-15-26-23-10-8-19(27-29(20)23)16-7-9-21(30)22(14-16)32-3/h4-10,13-15,24-25,30-31H,11-12H2,1-3H3/t24-/m1/s1

InChIKey:

ASDVVHQAXNTHHM-XMMPIXPASA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(ccc1O)c2ccc3ncc(n3n2)c4cccc(c4)[C@@H](O)NCCN(C)C
ACDLabs 12.01	n2cc(c1cccc(c1)C(O)NCCN(C)C)n3nc(ccc23)c4ccc(O)c(OC)c4
OpenEye OEToolkits 1.9.2	CN(C)CCNC(c1cccc(c1)c2cnc3n2nc(cc3)c4ccc(c(c4)OC)O)O
OpenEye OEToolkits 1.9.2	CN(C)CCN[C@@H](c1cccc(c1)c2cnc3n2nc(cc3)c4ccc(c(c4)OC)O)O
CACTVS 3.385	COc1cc(ccc1O)c2ccc3ncc(n3n2)c4cccc(c4)[CH](O)NCCN(C)C

Name:

4-(3-{3-[(R)-{[2-(dimethylamino)ethyl]amino}(hydroxy)methyl]phenyl}imidazo[1,2-b]pyridazin-6-yl)-2-methoxyphenol

ZINC:

ZINC000098208408

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).