BioLiP

PDB

BioLiP

PDB CCD ID:

S59

Number of entries in BioLiP:

Chemical formula:

C21 H20 F N7

InChI:

InChI=1S/C21H20FN7/c1-14(15-3-5-18(22)6-4-15)26-19-9-16(17-11-25-29(2)13-17)10-20(27-19)28-21-12-23-7-8-24-21/h3-14H,1-2H3,(H2,24,26,27,28)/t14-/m0/s1

InChIKey:

UQTPDWDAYHAZNT-AWEZNQCLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	C[C@@H](c1ccc(cc1)F)Nc2cc(cc(n2)Nc3cnccn3)c4cnn(c4)C
CACTVS 3.385	C[CH](Nc1cc(cc(Nc2cnccn2)n1)c3cnn(C)c3)c4ccc(F)cc4
CACTVS 3.385	C[C@H](Nc1cc(cc(Nc2cnccn2)n1)c3cnn(C)c3)c4ccc(F)cc4
OpenEye OEToolkits 3.1.0.0	CC(c1ccc(cc1)F)Nc2cc(cc(n2)Nc3cnccn3)c4cnn(c4)C

Name:

Ilginatinib;
~{N}6-[(1~{S})-1-(4-fluorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)-~{N}2-pyrazin-2-yl-pyridine-2,6-diamine

ChEMBL:

CHEMBL4303389

DrugBank:

DB12784

ZINC:

ZINC000068245917

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).