BioLiP

PDB

BioLiP

PDB CCD ID:

MH4

Number of entries in BioLiP:

Chemical formula:

C29 H33 N9 O

InChI:

InChI=1S/C29H33N9O/c1-19-16-20(10-11-30-19)17-31-28(39)26-24-9-4-21-18-32-29(34-25(21)27(24)37(3)35-26)33-22-5-7-23(8-6-22)38-14-12-36(2)13-15-38/h5-8,10-11,16,18H,4,9,12-15,17H2,1-3H3,(H,31,39)(H,32,33,34)

InChIKey:

BMPXFYMECYEYOL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	Cc1cc(ccn1)CNC(=O)c2c3c(n(n2)C)-c4c(cnc(n4)Nc5ccc(cc5)N6CCN(CC6)C)CC3
CACTVS 3.352	CN1CCN(CC1)c2ccc(Nc3ncc4CCc5c(nn(C)c5c4n3)C(=O)NCc6ccnc(C)c6)cc2
ACDLabs 10.04	O=C(NCc1ccnc(c1)C)c4nn(c3c2nc(ncc2CCc34)Nc5ccc(cc5)N6CCN(C)CC6)C

Name:

1-METHYL-8-{[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]AMINO}-N-[(2-METHYLPYRIDIN-4-YL)METHYL]-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE

ChEMBL:

CHEMBL1169805

ZINC:

ZINC000053226666

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).