BioLiP

PDB

BioLiP

PDB CCD ID:

FVJ

Number of entries in BioLiP:

Chemical formula:

C25 H28 Cl F N6

InChI:

InChI=1S/C25H28ClFN6/c1-14-9-18(10-15(2)23(14)27)13-33-21-12-19(26)11-20(22-16(3)30-31-17(22)4)24(21)29-25(33)32-7-5-28-6-8-32/h9-12,28H,5-8,13H2,1-4H3,(H,30,31)

InChIKey:

SVULJAPKAMXBBJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1cc(cc(c1F)C)Cn2c3cc(cc(c3nc2N4CCNCC4)c5c([nH]nc5C)C)Cl
CACTVS 3.385	Cc1[nH]nc(C)c1c2cc(Cl)cc3n(Cc4cc(C)c(F)c(C)c4)c(nc23)N5CCNCC5
ACDLabs 12.01	n4c2c(c1c(nnc1C)C)cc(cc2n(Cc3cc(c(c(C)c3)F)C)c4N5CCNCC5)Cl

Name:

6-chloro-4-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-(piperazin-1-yl)-1H-benzimidazole

ChEMBL:

CHEMBL4217599

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).