BioLiP

PDB

BioLiP

PDB CCD ID:

FE6

Number of entries in BioLiP:

Chemical formula:

C12 H8 Br Cl F N5

InChI:

InChI=1S/C12H8BrClFN5/c13-7-2-1-6(9(15)3-7)5-20-11-8(4-17-20)10(14)18-12(16)19-11/h1-4H,5H2,(H2,16,18,19)

InChIKey:

UKBISIPKUKNJKU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1nc(Cl)c2cnn(Cc3ccc(Br)cc3F)c2n1
OpenEye OEToolkits 2.0.7	c1cc(c(cc1Br)F)Cn2c3c(cn2)c(nc(n3)N)Cl

Name:

1-[(4-bromanyl-2-fluoranyl-phenyl)methyl]-4-chloranyl-pyrazolo[3,4-d]pyrimidin-6-amine

ChEMBL:

CHEMBL5266569

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).