BioLiP

PDB

BioLiP

PDB CCD ID:

BKD

Number of entries in BioLiP:

Chemical formula:

C20 H22 N4 O

InChI:

InChI=1S/C20H22N4O/c1-13(25)23-10-8-19-17(12-23)20(22-24(19)11-14-5-6-14)16-3-2-4-18-15(16)7-9-21-18/h2-4,7,9,14,21H,5-6,8,10-12H2,1H3

InChIKey:

MPXKOIKIRQBXKT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)N1CCc2n(CC3CC3)nc(c2C1)c4cccc5[nH]ccc45
OpenEye OEToolkits 2.0.6	CC(=O)N1CCc2c(c(nn2CC3CC3)c4cccc5c4cc[nH]5)C1
ACDLabs 12.01	C5C(Cn4c1CCN(C(C)=O)Cc1c(c2c3c(ccc2)ncc3)n4)C5

Name:

1-[1-(cyclopropylmethyl)-3-(1H-indol-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one

ChEMBL:

CHEMBL4207043

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).