BioLiP

PDB

BioLiP

PDB CCD ID:

JNJ

Number of entries in BioLiP:

Chemical formula:

C27 H22 F2 N8 O2

InChI:

InChI=1S/C27H22F2N8O2/c1-35(2)13-22-32-9-10-36(22)14-3-5-16(20(28)12-14)17-6-7-18-24(27(31)38)33-37(25(18)23(17)29)15-4-8-21-19(11-15)26(30)34-39-21/h3-12H,13H2,1-2H3,(H2,30,34)(H2,31,38)

InChIKey:

MGUDDBRJHXFTEY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CN(C)Cc1nccn1c2ccc(c(F)c2)c3ccc4c(nn(c5ccc6onc(N)c6c5)c4c3F)C(N)=O
ACDLabs 10.04	Fc2cc(n1ccnc1CN(C)C)ccc2c3ccc4c(c3F)n(nc4C(=O)N)c6cc5c(onc5N)cc6
OpenEye OEToolkits 1.5.0	CN(C)Cc1nccn1c2ccc(c(c2)F)c3ccc4c(c3F)n(nc4C(=O)N)c5ccc6c(c5)c(no6)N

Name:

1-(3-amino-1,2-benzisoxazol-5-yl)-6-(4-{2-[(dimethylamino)methyl]-1H-imidazol-1-yl}-2-fluorophenyl)-7-fluoro-1H-indazole-3-carboxamide;
1-(3-Aminobenzo[d]isoxazol-5-yl)-6-[4-(2-dimethylaminomethylimidazol-1-yl)-2-fluorophenyl]-7-fluoro-1H-indazole-3-carboxylic Acid Amide

ChEMBL:

CHEMBL398870

ZINC:

ZINC000016052516

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).