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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Transitional endoplasmic reticulum ATPase' and Ligand = 'BDBM50468112'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Transitional endoplasmic reticulum ATPase


(Homo sapiens (Human))
BDBM50468112
PNG
(CHEMBL4277404 | US11247985, Table 3.63)
Show SMILES CC(C)N1CCN(CC1)C1(CNC2CCN(CC2)c2cccc(c2)-c2cc3cc(F)ccc3[nH]2)COC1
Show InChI InChI=1S/C30H40FN5O/c1-22(2)34-12-14-36(15-13-34)30(20-37-21-30)19-32-26-8-10-35(11-9-26)27-5-3-4-23(17-27)29-18-24-16-25(31)6-7-28(24)33-29/h3-7,16-18,22,26,32-33H,8-15,19-21H2,1-2H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 41n/an/an/an/an/an/a


TBA

Assay Description
To optimize p97 inhibitors, the C-5 trifluoromethylated trifluoromethylated indole 12 was generated as a promising lead structure. In the ADP-Glo ass...


Citation and Details

BindingDB Entry DOI: 10.7270/Q25Q509B
More data for this
Ligand-Target Pair
Transitional endoplasmic reticulum ATPase


(Homo sapiens (Human))
BDBM50468112
PNG
(CHEMBL4277404 | US11247985, Table 3.63)
Show SMILES CC(C)N1CCN(CC1)C1(CNC2CCN(CC2)c2cccc(c2)-c2cc3cc(F)ccc3[nH]2)COC1
Show InChI InChI=1S/C30H40FN5O/c1-22(2)34-12-14-36(15-13-34)30(20-37-21-30)19-32-26-8-10-35(11-9-26)27-5-3-4-23(17-27)29-18-24-16-25(31)6-7-28(24)33-29/h3-7,16-18,22,26,32-33H,8-15,19-21H2,1-2H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 90n/an/an/an/an/an/a



University of Pittsburgh Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2 (DE3) using 100 uM ATP as substrate after...


ACS Med Chem Lett 9: 1075-1081 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00372
BindingDB Entry DOI: 10.7270/Q23F4SBJ
More data for this
Ligand-Target Pair