BioLiP

PDB

BioLiP

PDB CCD ID:

VK5

Number of entries in BioLiP:

Chemical formula:

C32 H35 N9 O

InChI:

InChI=1S/C32H35N9O/c1-20-14-26(29-21(2)37-40(7)22(29)3)15-34-30(20)31-35-36-32(42-31)39(6)18-24-10-13-28-33-16-27(41(28)19-24)25-11-8-23(9-12-25)17-38(4)5/h8-16,19H,17-18H2,1-7H3

InChIKey:

CZIXXCVLEHVEBZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(cnc1c2nnc(o2)N(C)Cc3ccc4ncc(n4c3)c5ccc(cc5)CN(C)C)c6c(nn(c6C)C)C
CACTVS 3.385	CN(C)Cc1ccc(cc1)c2cnc3ccc(CN(C)c4oc(nn4)c5ncc(cc5C)c6c(C)nn(C)c6C)cn23

Name:

~{N}-[[3-[4-[(dimethylamino)methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methyl]-~{N}-methyl-5-[3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyridin-2-yl]-1,3,4-oxadiazol-2-amine

ChEMBL:

CHEMBL4879190

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).