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BDBM40347 2-(1,3-diketo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide::2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide::2-[1,3-bis(oxidanylidene)-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]ethanamide::MLS000058710::SMR000067215::cid_2997841

SMILES: O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1ccc(cc1)S(=O)(=O)NC1=NCCCCC1

InChI Key: InChIKey=UGEAOHAHWYPTFF-UHFFFAOYSA-N

Data: 1 IC50

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 40347   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Factor XIIa


(Homo sapiens (Human))
BDBM40347
PNG
(2-(1,3-diketo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N...)
Show SMILES O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1ccc(cc1)S(=O)(=O)NC1=NCCCCC1
Show InChI InChI=1S/C22H26N4O5S/c27-20(14-26-21(28)17-6-3-4-7-18(17)22(26)29)24-15-9-11-16(12-10-15)32(30,31)25-19-8-2-1-5-13-23-19/h3-4,9-12,17-18H,1-2,5-8,13-14H2,(H,23,25)(H,24,27)
PDB

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UniProtKB/SwissProt

antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
PCBioAssay
n/an/a>5.00E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2BC3WZZ
More data for this
Ligand-Target Pair