BioLiP

PDB

BioLiP

PDB CCD ID:

EE7

Number of entries in BioLiP:

Chemical formula:

C32 H36 F4 N8 O S

InChI:

InChI=1S/C32H36F4N8OS/c1-21-22(2-3-28-26(21)14-24(18-37)44(28)13-10-41-8-11-43(12-9-41)29(45)17-33)19-42-6-4-23(5-7-42)40-30-27-15-25(16-32(34,35)36)46-31(27)39-20-38-30/h2-3,14-15,20,23H,4-13,16-17,19H2,1H3,(H,38,39,40)

InChIKey:

LEXHBKLOMBAPDX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1c(CN2CCC(CC2)Nc3ncnc4sc(CC(F)(F)F)cc34)ccc5n(CCN6CCN(CC6)C(=O)CF)c(cc15)C#N
OpenEye OEToolkits 2.0.6	Cc1c(ccc2c1cc(n2CCN3CCN(CC3)C(=O)CF)C#N)CN4CCC(CC4)Nc5c6cc(sc6ncn5)CC(F)(F)F
ACDLabs 12.01	c56c(c(NC1CCN(CC1)Cc2ccc3c(c2C)cc(n3CCN4CCN(CC4)C(=O)CF)C#N)ncn5)cc(s6)CC(F)(F)F

Name:

1-{2-[4-(fluoroacetyl)piperazin-1-yl]ethyl}-4-methyl-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile

ChEMBL:

CHEMBL4211318

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).