SEQ2FUN

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C15 H14 N4 S

InChI:

InChI=1S/C15H14N4S/c1-9-5-7-10(8-6-9)20-12-4-2-3-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)

InChIKey:

UOJFGEAPSYQDIP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Cc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1
ACDLabs 10.04	n3c2c(c(Sc1ccc(cc1)C)ccc2)c(nc3N)N
OpenEye OEToolkits 1.5.0	Cc1ccc(cc1)Sc2cccc3c2c(nc(n3)N)N

Name:

5-[(4-METHYLPHENYL)SULFANYL]-2,4-QUINAZOLINEDIAMINE

ChEMBL:

DrugBank:

ZINC:

ZINC000000172633

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).