BioLiP

PDB

BioLiP

PDB CCD ID:

VJH

Number of entries in BioLiP:

Chemical formula:

C29 H31 F N10 O

InChI:

InChI=1S/C29H31FN10O/c1-19-13-27(38-37-19)35-26-16-25(21-17-31-40(18-21)12-11-39(2)3)34-29(36-26)33-23-9-7-20(8-10-23)14-28(41)32-24-6-4-5-22(30)15-24/h4-10,13,15-18H,11-12,14H2,1-3H3,(H,32,41)(H3,33,34,35,36,37,38)

InChIKey:

PVCJCKVFTUXUMC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc([nH]n1)Nc2cc(nc(n2)Nc3ccc(cc3)CC(=O)Nc4cccc(c4)F)c5cnn(c5)CCN(C)C
CACTVS 3.385	CN(C)CCn1cc(cn1)c2cc(Nc3[nH]nc(C)c3)nc(Nc4ccc(CC(=O)Nc5cccc(F)c5)cc4)n2

Name:

2-[4-[[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-[(3-methyl-1~{H}-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]-~{N}-(3-fluorophenyl)ethanamide

ChEMBL:

CHEMBL5092920

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).