BioLiP

PDB

BioLiP

PDB CCD ID:

4T3

Number of entries in BioLiP:

Chemical formula:

C17 H21 N7 S

InChI:

InChI=1S/C17H21N7S/c18-11-3-6-24(7-4-11)17-19-12-5-8-25-15(12)16(21-17)20-14-9-13(22-23-14)10-1-2-10/h5,8-11H,1-4,6-7,18H2,(H2,19,20,21,22,23)

InChIKey:

DNTNKJATBLJMII-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1csc2c1nc(nc2Nc3cc([nH]n3)C4CC4)N5CCC(CC5)N
CACTVS 3.385	NC1CCN(CC1)c2nc(Nc3cc([nH]n3)C4CC4)c5sccc5n2
ACDLabs 12.01	c23c(nc(N1CCC(CC1)N)nc2ccs3)Nc5cc(C4CC4)nn5

Name:

2-(4-aminopiperidin-1-yl)-N-(5-cyclopropyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine

ChEMBL:

CHEMBL3580949

ZINC:

ZINC000263620369

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).