BioLiP

PDB

BioLiP

PDB CCD ID:

FGF

Number of entries in BioLiP:

Chemical formula:

C25 H30 N8 O4

InChI:

InChI=1S/C25H30N8O4/c1-31-7-8-32(23(35)15-31)14-18-10-17-4-3-6-33(24(17)29-21(18)16-34)25(36)30-22-11-20(27-5-9-37-2)19(12-26)13-28-22/h10-11,13,16H,3-9,14-15H2,1-2H3,(H2,27,28,30,36)

InChIKey:

BHKDKKZMPODMIQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COCCNc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc23)ncc1C#N
OpenEye OEToolkits 2.0.6	CN1CCN(C(=O)C1)Cc2cc3c(nc2C=O)N(CCC3)C(=O)Nc4cc(c(cn4)C#N)NCCOC

Name:

N-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-7-methanoyl-6-[(4-methyl-2-oxidanylidene-piperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;
Roblitinib;
FGF-401

ChEMBL:

CHEMBL3908979

DrugBank:

DB16845

ZINC:

ZINC000644165879

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).