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BDBM50018006 CHEMBL3289672::US9238653, Table 5, Compound 49

SMILES: Cc1cc(Nc2cc(F)c(c(F)c2)C(F)(F)F)n2nc(nc2n1)C(F)(F)F

InChI Key: InChIKey=JEEOGRYTTNEULC-UHFFFAOYSA-N

Data: 5 IC50

PDB links: 3 PDB IDs match this monomer.

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 5 hits for monomerid = 50018006   
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
Dihydroorotate Dehydrogenase (DHODH)


(Plasmodium falciparum)
BDBM50018006
PNG
(CHEMBL3289672 | US9238653, Table 5, Compound 49)
Show SMILES Cc1cc(Nc2cc(F)c(c(F)c2)C(F)(F)F)n2nc(nc2n1)C(F)(F)F
Show InChI InChI=1S/C14H7F8N5/c1-5-2-9(27-12(23-5)25-11(26-27)14(20,21)22)24-6-3-7(15)10(8(16)4-6)13(17,18)19/h2-4,24H,1H3
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US Patent
n/an/a 22n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM; MMV MEDICINES FOR MALARIA VENTURE; UNIVERSITY OF WASHINGTON

US Patent


Assay Description
For studying inhibition of Plasmodium or human DHODH enzyme, two assays that are in routine use are described, for example, in Baldwin, et al. (2002)...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50018006
PNG
(CHEMBL3289672 | US9238653, Table 5, Compound 49)
Show SMILES Cc1cc(Nc2cc(F)c(c(F)c2)C(F)(F)F)n2nc(nc2n1)C(F)(F)F
Show InChI InChI=1S/C14H7F8N5/c1-5-2-9(27-12(23-5)25-11(26-27)14(20,21)22)24-6-3-7(15)10(8(16)4-6)13(17,18)19/h2-4,24H,1H3
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Article
PubMed
n/an/a 1.60E+3n/an/an/an/an/an/a



University of Texas Southwestern Medical Center at Dallas

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged human DHODH (amino acid residues 30 to 396) expressed in Escherichia coli BL21 cells assessed as orotic acid pro...


J Med Chem 57: 5381-94 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate dehydrogenase


(Mus musculus)
BDBM50018006
PNG
(CHEMBL3289672 | US9238653, Table 5, Compound 49)
Show SMILES Cc1cc(Nc2cc(F)c(c(F)c2)C(F)(F)F)n2nc(nc2n1)C(F)(F)F
Show InChI InChI=1S/C14H7F8N5/c1-5-2-9(27-12(23-5)25-11(26-27)14(20,21)22)24-6-3-7(15)10(8(16)4-6)13(17,18)19/h2-4,24H,1H3
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Article
PubMed
n/an/a 88n/an/an/an/an/an/a



University of Texas Southwestern Medical Center at Dallas

Curated by ChEMBL


Assay Description
Inhibition of mouse DHODH (amino acid residues 30 to 396) expressed in Escherichia coli BL21 cells assessed as orotic acid production using dihydroor...


J Med Chem 57: 5381-94 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate Dehydrogenase (DHODH)


(Rattus norvegicus (rat))
BDBM50018006
PNG
(CHEMBL3289672 | US9238653, Table 5, Compound 49)
Show SMILES Cc1cc(Nc2cc(F)c(c(F)c2)C(F)(F)F)n2nc(nc2n1)C(F)(F)F
Show InChI InChI=1S/C14H7F8N5/c1-5-2-9(27-12(23-5)25-11(26-27)14(20,21)22)24-6-3-7(15)10(8(16)4-6)13(17,18)19/h2-4,24H,1H3
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n/an/a 49n/an/an/an/an/an/a



University of Texas Southwestern Medical Center at Dallas

Curated by ChEMBL


Assay Description
Inhibition of rat DHODH (amino acid residues 30 to 396) expressed in Escherichia coli BL21 cells assessed as orotic acid production using dihydroorot...


J Med Chem 57: 5381-94 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50018006
PNG
(CHEMBL3289672 | US9238653, Table 5, Compound 49)
Show SMILES Cc1cc(Nc2cc(F)c(c(F)c2)C(F)(F)F)n2nc(nc2n1)C(F)(F)F
Show InChI InChI=1S/C14H7F8N5/c1-5-2-9(27-12(23-5)25-11(26-27)14(20,21)22)24-6-3-7(15)10(8(16)4-6)13(17,18)19/h2-4,24H,1H3
PDB
MMDB

Reactome pathway
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PC cid
PC sid
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PDB
Article
PubMed
n/an/a 2.10E+3n/an/an/an/an/an/a



University of Texas Southwestern Medical Center at Dallas

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His6-tagged human DHODH (amino acid residues 30 to 396) expressed in Escherichia coli BL21 cells assessed as orotic acid pro...


J Med Chem 57: 5381-94 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)