BioLiP

PDB

BioLiP

PDB CCD ID:

1BU

Number of entries in BioLiP:

Chemical formula:

C29 H30 N8 O

InChI:

InChI=1S/C29H30N8O/c1-18-6-5-7-22(14-18)37-26(16-25(36-37)29(2,3)4)35-28(38)34-21-11-9-20(10-12-21)33-27-23-15-19(30)8-13-24(23)31-17-32-27/h5-17H,30H2,1-4H3,(H,31,32,33)(H2,34,35,38)

InChIKey:

ZKESOLNZMJUNTF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Cc1cccc(c1)n2nc(cc2NC(=O)Nc3ccc(Nc4ncnc5ccc(N)cc45)cc3)C(C)(C)C
OpenEye OEToolkits 1.5.0	Cc1cccc(c1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3ccc(cc3)Nc4c5cc(ccc5ncn4)N
ACDLabs 10.04	O=C(Nc3ccc(Nc2ncnc1c2cc(N)cc1)cc3)Nc5cc(nn5c4cccc(c4)C)C(C)(C)C

Name:

1-{4-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea;
1-[4-(6-Amino-quinazolin-4-ylamino)-phenyl]-3-(5-tert-butyl-2-m-tolyl-2H-pyrazol-3-yl)-urea

ChEMBL:

CHEMBL497033

ZINC:

ZINC000039273318

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).