BioLiP

PDB

BioLiP

PDB CCD ID:

UI1

Number of entries in BioLiP:

Chemical formula:

C23 H21 N7 O

InChI:

InChI=1S/C23H21N7O/c24-13-14-2-6-18(7-3-14)29-22(31)17-10-15-4-5-16(21(25)26)11-19(15)20(12-17)30-23-27-8-1-9-28-23/h1-12H,13,24H2,(H3,25,26)(H,29,31)(H,27,28,30)

InChIKey:

CSWQJKHBMACTGB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cnc(nc1)Nc2cc(cc3c2cc(cc3)C(=N)N)C(=O)Nc4ccc(cc4)CN
CACTVS 3.385	NCc1ccc(NC(=O)c2cc(Nc3ncccn3)c4cc(ccc4c2)C(N)=N)cc1
ACDLabs 12.01	NCc1ccc(cc1)NC(=O)c1cc(Nc2ncccn2)c2cc(ccc2c1)C(=N)N

Name:

6-[(Z)-AMINO(IMINO)METHYL]-N-[4-(AMINOMETHYL)PHENYL]-4-(PYRIMIDIN-2-YLAMINO)-2-NAPHTHAMIDE

ChEMBL:

CHEMBL104166

DrugBank:

DB03082

ZINC:

ZINC000005940890

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).