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BDBM349937 5-(4-((2S,5S)-2-(4-chlorobenzyl)-4,5-dimethylpiperazin-1-yl)piperidin-1-yl)-4H-1,2,4-triazol-3-amine ::US10208020, Example 27

SMILES: C[C@H]1CN([C@@H](Cc2ccc(Cl)cc2)CN1C)C1CCN(CC1)c1nnc(N)[nH]1

InChI Key: InChIKey=JERNDHHBRFFTNX-KSSFIOAISA-N

Data: 2 IC50

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 2 hits for monomerid = 349937   
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
Chitinase 1


(Homo sapiens (Human))
BDBM349937
PNG
(5-(4-((2S,5S)-2-(4-chlorobenzyl)-4,5-dimethylpiper...)
Show SMILES C[C@H]1CN([C@@H](Cc2ccc(Cl)cc2)CN1C)C1CCN(CC1)c1nnc(N)[nH]1
Show InChI InChI=1S/C20H30ClN7/c1-14-12-28(17-7-9-27(10-8-17)20-23-19(22)24-25-20)18(13-26(14)2)11-15-3-5-16(21)6-4-15/h3-6,14,17-18H,7-13H2,1-2H3,(H3,22,23,24,25)/t14-,18-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
Article
US Patent
n/an/a 5.50E+3n/an/an/an/an/an/a



OncoArendi Therapeutics S.A.

US Patent


Assay Description
An enzymatic assay with recombinant human CHIT1 was used in order to establish inhibitory activity of the compounds (Boot et al., 2001, JBC: 276). Th...


US Patent US10208020 (2019)


Article DOI: 10.1021/jm050736c
BindingDB Entry DOI: 10.7270/Q2RR21C4
More data for this
Ligand-Target Pair
Acidic mammalian chitinase (AMCase)


(Homo sapiens (Human))
BDBM349937
PNG
(5-(4-((2S,5S)-2-(4-chlorobenzyl)-4,5-dimethylpiper...)
Show SMILES C[C@H]1CN([C@@H](Cc2ccc(Cl)cc2)CN1C)C1CCN(CC1)c1nnc(N)[nH]1
Show InChI InChI=1S/C20H30ClN7/c1-14-12-28(17-7-9-27(10-8-17)20-23-19(22)24-25-20)18(13-26(14)2)11-15-3-5-16(21)6-4-15/h3-6,14,17-18H,7-13H2,1-2H3,(H3,22,23,24,25)/t14-,18-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
Article
US Patent
n/an/a<100n/an/an/an/an/an/a



OncoArendi Therapeutics S.A.

US Patent


Assay Description
An enzymatic assay with recombinant human AMCase was used in order to establish inhibitory activity of the compounds (Boot et al., 2001, JBC: 276). T...


US Patent US10208020 (2019)


Article DOI: 10.1021/jm050736c
BindingDB Entry DOI: 10.7270/Q2RR21C4
More data for this
Ligand-Target Pair