BioLiP

PDB

BioLiP

PDB CCD ID:

2EA

Number of entries in BioLiP:

Chemical formula:

C25 H22 N4 O

InChI:

InChI=1S/C25H22N4O/c26-22(10-21-14-29-25-4-2-1-3-24(21)25)16-30-23-11-20(13-28-15-23)17-5-6-19-12-27-8-7-18(19)9-17/h1-9,11-15,21-22H,10,16,26H2/t21?,22-/m0/s1

InChIKey:

BUCZDJYEOAQTHL-KEKNWZKVSA-N

SMILES:

Software	SMILES
CACTVS 3.341	N[C@H](COc1cncc(c1)c2ccc3cnccc3c2)C[C@H]4C=Nc5ccccc45
CACTVS 3.341	N[CH](COc1cncc(c1)c2ccc3cnccc3c2)C[CH]4C=Nc5ccccc45
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)C(C=N2)C[C@@H](COc3cc(cnc3)c4ccc5cnccc5c4)N
ACDLabs 10.04	n2ccc1cc(ccc1c2)c5cc(OCC(N)CC3c4ccccc4N=C3)cnc5
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)C(C=N2)CC(COc3cc(cnc3)c4ccc5cnccc5c4)N

Name:

(1S)-2-(1H-INDOL-3-YL)-1-{[(5-ISOQUINOLIN-6-YLPYRIDIN-3-YL)OXY]METHYL}ETHYLAMINE

DrugBank:

DB06959

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).