BioLiP

PDB

BioLiP

PDB CCD ID:

L51

Number of entries in BioLiP:

Chemical formula:

C30 H31 N7 O

InChI:

InChI=1S/C30H31N7O/c1-19-8-11-23(12-9-19)37-28(18-27(36-37)30(2,3)4)35-29(38)34-22-7-5-6-21(17-22)33-26-14-15-32-25-13-10-20(31)16-24(25)26/h5-18H,31H2,1-4H3,(H,32,33)(H2,34,35,38)

InChIKey:

VOLXCNVOKHMTKN-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(Nc3cccc(Nc1c2cc(N)ccc2ncc1)c3)Nc5cc(nn5c4ccc(cc4)C)C(C)(C)C
OpenEye OEToolkits 1.5.0	Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3cccc(c3)Nc4ccnc5c4cc(cc5)N
CACTVS 3.341	Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3cccc(Nc4ccnc5ccc(N)cc45)c3)C(C)(C)C

Name:

1-{3-[(6-aminoquinolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea

ChEMBL:

CHEMBL570427

ZINC:

ZINC000045259200

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).