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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Dihydroorotate dehydrogenase (quinone), mitochondrial' and Ligand = 'BDBM50096200'   
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
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))
BDBM50096200
PNG
(CHEMBL3593806)
Show SMILES CC(=O)Nc1ccc(COc2ccc(cc2)-c2ccc(cc2)-c2nc3c(cc(C)cc3[nH]2)C(O)=O)cc1
Show InChI InChI=1S/C33H48N6O6/c1-5-21(2)30-29(41)20-38-17-11-9-15-28(38)33(44)35-25(13-8-10-16-34-22(3)40)31(42)36-26(32(43)37-30)18-23-19-39(45-4)27-14-7-6-12-24(23)27/h6-7,12,14,19,21,25-26,28,30H,5,8-11,13,15-18,20H2,1-4H3,(H,34,40)(H,35,44)(H,36,42)(H,37,43)/t21?,25-,26-,28+,30-/m0/s1
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n/an/a 13n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2021.114094
BindingDB Entry DOI: 10.7270/Q29P35PG
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))
BDBM50096200
PNG
(CHEMBL3593806)
Show SMILES CC(=O)Nc1ccc(COc2ccc(cc2)-c2ccc(cc2)-c2nc3c(cc(C)cc3[nH]2)C(O)=O)cc1
Show InChI InChI=1S/C33H48N6O6/c1-5-21(2)30-29(41)20-38-17-11-9-15-28(38)33(44)35-25(13-8-10-16-34-22(3)40)31(42)36-26(32(43)37-30)18-23-19-39(45-4)27-14-7-6-12-24(23)27/h6-7,12,14,19,21,25-26,28,30H,5,8-11,13,15-18,20H2,1-4H3,(H,34,40)(H,35,44)(H,36,42)(H,37,43)/t21?,25-,26-,28+,30-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 13n/an/an/an/an/an/a



University of Malaya

Curated by ChEMBL


Assay Description
Inhibition of DHODH (unknown origin) using L-DHO, DUQ, DCIP as substrate preincubated for 30 mins followed by substrate addition measured after 20 mi...


Bioorg Med Chem 23: 4669-80 (2015)


Article DOI: 10.1016/j.bmc.2015.05.051
BindingDB Entry DOI: 10.7270/Q2S75J2K
More data for this
Ligand-Target Pair