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SMILES: O=C(N1CCC2(C1)CCOCC2)c1cnc(NCc2cncnc2)nc1

InChI Key: InChIKey=VLUQXQHQMGCAIZ-UHFFFAOYSA-N

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 3 hits for monomerid = 480968   
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
Pantetheinase


(Homo sapiens (Human))
BDBM480968
PNG
(US10906888, Example 185)
Show SMILES O=C(N1CCC2(C1)CCOCC2)c1cnc(NCc2cncnc2)nc1
Show InChI InChI=1S/C18H22N6O2/c25-16(24-4-1-18(12-24)2-5-26-6-3-18)15-10-22-17(23-11-15)21-9-14-7-19-13-20-8-14/h7-8,10-11,13H,1-6,9,12H2,(H,21,22,23)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 7.71n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
The test inhibitors were solubilized in DMSO to a stock concentration of 30 mM. On the day of the assay, dose response plates were prepared by diluti...


US Patent US10906888 (2021)


BindingDB Entry DOI: 10.7270/Q2QN69WB
More data for this
Ligand-Target Pair
Biotinidase


(Homo sapiens)
BDBM480968
PNG
(US10906888, Example 185)
Show SMILES O=C(N1CCC2(C1)CCOCC2)c1cnc(NCc2cncnc2)nc1
Show InChI InChI=1S/C18H22N6O2/c25-16(24-4-1-18(12-24)2-5-26-6-3-18)15-10-22-17(23-11-15)21-9-14-7-19-13-20-8-14/h7-8,10-11,13H,1-6,9,12H2,(H,21,22,23)
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.10E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal FLAG/His6-tagged human biotinidase expressed in COS cells using biotinyl-7-amino-4-trifluoromethylcoumarin as substrate prei...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair
Pantetheinase


(Homo sapiens (Human))
BDBM480968
PNG
(US10906888, Example 185)
Show SMILES O=C(N1CCC2(C1)CCOCC2)c1cnc(NCc2cncnc2)nc1
Show InChI InChI=1S/C18H22N6O2/c25-16(24-4-1-18(12-24)2-5-26-6-3-18)15-10-22-17(23-11-15)21-9-14-7-19-13-20-8-14/h7-8,10-11,13H,1-6,9,12H2,(H,21,22,23)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7.70n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as sub...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01849
BindingDB Entry DOI: 10.7270/Q2XD15K6
More data for this
Ligand-Target Pair