BioLiP

PDB

BioLiP

PDB CCD ID:

4LP

Number of entries in BioLiP:

Chemical formula:

C28 H26 F N5 O3

InChI:

InChI=1S/C28H26FN5O3/c1-28(2)23-19(32(27(28)36)15-17-9-10-17)11-12-20(24(23)29)33-16-22(37-3)26(35)25(31-33)21-13-14-30-34(21)18-7-5-4-6-8-18/h4-8,11-14,16-17H,9-10,15H2,1-3H3

InChIKey:

GKNWEXDLAOKVLQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CC1(c2c(ccc(c2F)N3C=C(C(=O)C(=N3)c4ccnn4c5ccccc5)OC)N(C1=O)CC6CC6)C
CACTVS 3.385	COC1=CN(N=C(C1=O)c2ccnn2c3ccccc3)c4ccc5N(CC6CC6)C(=O)C(C)(C)c5c4F

Name:

1-(cyclopropylmethyl)-4-fluoranyl-5-[5-methoxy-4-oxidanylidene-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]-3,3-dimethyl-indol-2-one

ChEMBL:

CHEMBL3629735

ZINC:

ZINC000199555111

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).