BioLiP

PDB

BioLiP

PDB CCD ID:

R49

Number of entries in BioLiP:

Chemical formula:

C30 H31 N7 O

InChI:

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

InChIKey:

MKHUGLZLKVCOGF-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(Nc3ccc(Nc1c2cc(N)ccc2ncc1)cc3)Nc5cc(nn5c4cccc(c4)C)C(C)(C)C
OpenEye OEToolkits 1.5.0	Cc1cccc(c1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3ccc(cc3)Nc4ccnc5c4cc(cc5)N
CACTVS 3.341	Cc1cccc(c1)n2nc(cc2NC(=O)Nc3ccc(Nc4ccnc5ccc(N)cc45)cc3)C(C)(C)C

Name:

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

ChEMBL:

CHEMBL570904

ZINC:

ZINC000045260236

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).