BioLiP

PDB

BioLiP

PDB CCD ID:

6ZK

Number of entries in BioLiP:

Chemical formula:

C25 H19 Br N6 O

InChI:

InChI=1S/C25H19BrN6O/c26-21-15-30-32-23(29-14-16-2-1-11-28-13-16)12-22(31-25(21)32)19-7-3-17(4-8-19)18-5-9-20(10-6-18)24(27)33/h1-13,15,29H,14H2,(H2,27,33)

InChIKey:

BNCZSQHEMDOHNQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	c1cc(cnc1)CNc2cc(nc3n2ncc3Br)c4ccc(cc4)c5ccc(cc5)C(=O)N
CACTVS 3.385	NC(=O)c1ccc(cc1)c2ccc(cc2)c3cc(NCc4cccnc4)n5ncc(Br)c5n3

Name:

4-[4-[3-bromanyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide

ChEMBL:

CHEMBL4103466

ZINC:

ZINC000584904902

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).