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BDBM19729 8-{[(2S)-2-(methoxymethyl)pyrrolidine-1-]sulfonyl}-3,3-dimethyl-2H,3H,4H,10H-pyrimido[1,2-a]indol-10-one::WAY-207890

SMILES: COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N3CC(C)(C)CN=C3C(=O)c2c1

InChI Key: InChIKey=ZOZALKWQMYXXPW-ZDUSSCGKSA-N

Data: 1 KI  2 ITC

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 19729   
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
Caspase-3


(Homo sapiens (human))
BDBM19729
PNG
(8-{[(2S)-2-(methoxymethyl)pyrrolidine-1-]sulfonyl}...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N3CC(C)(C)CN=C3C(=O)c2c1
Show InChI InChI=1S/C19H25N3O4S/c1-19(2)11-20-18-17(23)15-9-14(6-7-16(15)21(18)12-19)27(24,25)22-8-4-5-13(22)10-26-3/h6-7,9,13H,4-5,8,10-12H2,1-3H3/t13-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
265n/an/an/an/an/an/an/an/a



Wyeth Research



Assay Description
Enzyme activities with or without inhibitors were measured using a fluorescence assay. The formation of the cleavage product AFC was monitored for 90...


Biochemistry 46: 9462-71 (2007)


Article DOI: 10.1021/bi7000505
BindingDB Entry DOI: 10.7270/Q2610XM2
More data for this
Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 2 hits for monomerid = 19729
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
Caspase-3

(Homo sapiens (human))
BDBM19729
JPEG
(8-{[(2S)-2-(methoxymethyl)pyrrolidine-1-]sulfonyl}...)
GoogleScholar
PDB
PC cid
PC sid
-11.0-8.18-2.758.107.2025



Wyeth Research





Biochemistry 46: 9462-71 (2007)

Caspase-3|IST-1 Complex

(Homo sapiens (human))
BDBM19729
JPEG
(8-{[(2S)-2-(methoxymethyl)pyrrolidine-1-]sulfonyl}...)
GoogleScholar
PC cid
PC sid
-8.94-4.27-4.666.567.2025



Wyeth Research





Biochemistry 46: 9462-71 (2007)