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Compile Data Set for Download or QSAR

Found 347 hits with Last Name = 'charman' and Initial = 'wn'   
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
Cystinyl aminopeptidase


(Homo sapiens)
BDBM50331048
PNG
(CHEMBL1277437 | ethyl 2-acetamido-7-hydroxy-4-(qui...)
Show SMILES CCOC(=O)C1=C(NC(C)=O)Oc2cc(O)ccc2C1c1cnc2ccccc2c1
Show InChI InChI=1S/C23H20N2O5/c1-3-29-23(28)21-20(15-10-14-6-4-5-7-18(14)24-12-15)17-9-8-16(27)11-19(17)30-22(21)25-13(2)26/h4-12,20,27H,3H2,1-2H3,(H,25,26)
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30n/an/an/an/an/an/an/an/a



Monash Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins


J Med Chem 57: 1368-77 (2014)

More data for this
Ligand-Target Pair
Cystinyl aminopeptidase


(Homo sapiens)
BDBM50449010
PNG
(CHEMBL3125960)
Show SMILES CCOC(=O)C1C(c2cnc3ccccc3c2)c2ccc(O)cc2OC1=N
Show InChI InChI=1S/C21H18N2O4/c1-2-26-21(25)19-18(13-9-12-5-3-4-6-16(12)23-11-13)15-8-7-14(24)10-17(15)27-20(19)22/h3-11,18-19,22,24H,2H2,1H3
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360n/an/an/an/an/an/an/an/a



Monash Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins


J Med Chem 57: 1368-77 (2014)

More data for this
Ligand-Target Pair
Cystinyl aminopeptidase


(Homo sapiens)
BDBM50449026
PNG
(CHEMBL3125936)
Show SMILES CCOC(=O)C1=C(NC(C)=O)Oc2cc(O)ccc2C1c1cccnc1
Show InChI InChI=1S/C19H18N2O5/c1-3-25-19(24)17-16(12-5-4-8-20-10-12)14-7-6-13(23)9-15(14)26-18(17)21-11(2)22/h4-10,16,23H,3H2,1-2H3,(H,21,22)
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480n/an/an/an/an/an/an/an/a



Monash Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins


J Med Chem 57: 1368-77 (2014)

More data for this
Ligand-Target Pair
Cystinyl aminopeptidase


(Homo sapiens)
BDBM50449000
PNG
(CHEMBL3125942)
Show SMILES CCOC(=O)C1C(c2ccc(O)cc2OC1=N)c1ccnc2ccccc12
Show InChI InChI=1S/C21H18N2O4/c1-2-26-21(25)19-18(14-9-10-23-16-6-4-3-5-13(14)16)15-8-7-12(24)11-17(15)27-20(19)22/h3-11,18-19,22,24H,2H2,1H3
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900n/an/an/an/an/an/an/an/a



Monash Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins


J Med Chem 57: 1368-77 (2014)

More data for this
Ligand-Target Pair
Cystinyl aminopeptidase


(Homo sapiens)
BDBM50449033
PNG
(CHEMBL3125949)
Show SMILES CCCOC(=O)C1C(c2cccnc2)c2ccc(O)cc2OC1=N
Show InChI InChI=1S/C18H18N2O4/c1-2-8-23-18(22)16-15(11-4-3-7-20-10-11)13-6-5-12(21)9-14(13)24-17(16)19/h3-7,9-10,15-16,19,21H,2,8H2,1H3
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1.60E+3n/an/an/an/an/an/an/an/a



Monash Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins


J Med Chem 57: 1368-77 (2014)

More data for this
Ligand-Target Pair
Cystinyl aminopeptidase


(Homo sapiens)
BDBM50449029
PNG
(CHEMBL3125954)
Show SMILES Oc1ccc2C(C(C(=O)OCc3ccccc3)C(=N)Oc2c1)c1cccnc1
Show InChI InChI=1S/C22H18N2O4/c23-21-20(22(26)27-13-14-5-2-1-3-6-14)19(15-7-4-10-24-12-15)17-9-8-16(25)11-18(17)28-21/h1-12,19-20,23,25H,13H2
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1.70E+3n/an/an/an/an/an/an/an/a



Monash Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins


J Med Chem 57: 1368-77 (2014)

More data for this
Ligand-Target Pair
Cystinyl aminopeptidase


(Homo sapiens)
BDBM50449011
PNG
(CHEMBL1604159)
Show SMILES CCOC(=O)C1C(c2cccnc2)c2ccc(O)cc2OC1=N
Show InChI InChI=1S/C17H16N2O4/c1-2-22-17(21)15-14(10-4-3-7-19-9-10)12-6-5-11(20)8-13(12)23-16(15)18/h3-9,14-15,18,20H,2H2,1H3
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1.80E+3n/an/an/an/an/an/an/an/a



Monash Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins


J Med Chem 57: 1368-77 (2014)

More data for this
Ligand-Target Pair
Cystinyl aminopeptidase


(Homo sapiens)
BDBM50449032
PNG
(CHEMBL3125950)
Show SMILES CCCCOC(=O)C1C(c2cccnc2)c2ccc(O)cc2OC1=N
Show InChI InChI=1S/C19H20N2O4/c1-2-3-9-24-19(23)17-16(12-5-4-8-21-11-12)14-7-6-13(22)10-15(14)25-18(17)20/h4-8,10-11,16-17,20,22H,2-3,9H2,1H3
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2.60E+3n/an/an/an/an/an/an/an/a



Monash Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins


J Med Chem 57: 1368-77 (2014)

More data for this
Ligand-Target Pair
Cystinyl aminopeptidase


(Homo sapiens)
BDBM50449008
PNG
(CHEMBL3125965)
Show SMILES CCOC(=O)C1C(c2ccccn2)c2ccc(O)cc2OC1=N
Show InChI InChI=1S/C17H16N2O4/c1-2-22-17(21)15-14(12-5-3-4-8-19-12)11-7-6-10(20)9-13(11)23-16(15)18/h3-9,14-15,18,20H,2H2,1H3
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2.90E+3n/an/an/an/an/an/an/an/a



Monash Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins


J Med Chem 57: 1368-77 (2014)

More data for this
Ligand-Target Pair
Cystinyl aminopeptidase


(Homo sapiens)
BDBM50449007
PNG
(CHEMBL3125966)
Show SMILES CCOC(=O)C1C(c2cc3ccccc3cn2)c2ccc(O)cc2OC1=N
Show InChI InChI=1S/C21H18N2O4/c1-2-26-21(25)19-18(15-8-7-14(24)10-17(15)27-20(19)22)16-9-12-5-3-4-6-13(12)11-23-16/h3-11,18-19,22,24H,2H2,1H3
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3.00E+3n/an/an/an/an/an/an/an/a



Monash Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins


J Med Chem 57: 1368-77 (2014)

More data for this
Ligand-Target Pair
Cystinyl aminopeptidase


(Homo sapiens)
BDBM50449004
PNG
(CHEMBL3125937)
Show SMILES CCOC(=O)C1C(c2cccc(c2)C#N)c2ccc(O)cc2OC1=N
Show InChI InChI=1S/C19H16N2O4/c1-2-24-19(23)17-16(12-5-3-4-11(8-12)10-20)14-7-6-13(22)9-15(14)25-18(17)21/h3-9,16-17,21-22H,2H2,1H3
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3.20E+3n/an/an/an/an/an/an/an/a



Monash Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins


J Med Chem 57: 1368-77 (2014)

More data for this
Ligand-Target Pair
Cystinyl aminopeptidase


(Homo sapiens)
BDBM50449001
PNG
(CHEMBL3125941)
Show SMILES CCOC(=O)C1C(c2ccncc2)c2ccc(O)cc2OC1=N
Show InChI InChI=1S/C17H16N2O4/c1-2-22-17(21)15-14(10-5-7-19-8-6-10)12-4-3-11(20)9-13(12)23-16(15)18/h3-9,14-15,18,20H,2H2,1H3
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3.70E+3n/an/an/an/an/an/an/an/a



Monash Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins


J Med Chem 57: 1368-77 (2014)

More data for this
Ligand-Target Pair
Cystinyl aminopeptidase


(Homo sapiens)
BDBM50449030
PNG
(CHEMBL3125952)
Show SMILES COCCOC(=O)C1C(c2cccnc2)c2ccc(O)cc2OC1=N
Show InChI InChI=1S/C18H18N2O5/c1-23-7-8-24-18(22)16-15(11-3-2-6-20-10-11)13-5-4-12(21)9-14(13)25-17(16)19/h2-6,9-10,15-16,19,21H,7-8H2,1H3
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4.00E+3n/an/an/an/an/an/an/an/a



Monash Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins


J Med Chem 57: 1368-77 (2014)

More data for this
Ligand-Target Pair
Cystinyl aminopeptidase


(Homo sapiens)
BDBM50449034
PNG
(CHEMBL3125948)
Show SMILES COC(=O)C1C(c2cccnc2)c2ccc(O)cc2OC1=N
Show InChI InChI=1S/C16H14N2O4/c1-21-16(20)14-13(9-3-2-6-18-8-9)11-5-4-10(19)7-12(11)22-15(14)17/h2-8,13-14,17,19H,1H3
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4.90E+3n/an/an/an/an/an/an/an/a



Monash Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins


J Med Chem 57: 1368-77 (2014)

More data for this
Ligand-Target Pair
Cystinyl aminopeptidase


(Homo sapiens)
BDBM50448996
PNG
(CHEMBL3125931)
Show SMILES Oc1cccc(c1)C1[C-](C#N)C(=[NH2+])Oc2cc(ccc12)[N+]([O-])=O
Show InChI InChI=1S/C16H10N3O4/c17-8-13-15(9-2-1-3-11(20)6-9)12-5-4-10(19(21)22)7-14(12)23-16(13)18/h1-7,15,18,20H/q-1/p+1
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5.00E+3n/an/an/an/an/an/an/an/a



Monash Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins


J Med Chem 57: 1368-77 (2014)

More data for this
Ligand-Target Pair
Cystinyl aminopeptidase


(Homo sapiens)
BDBM50448998
PNG
(CHEMBL3125944)
Show SMILES CCOC(=O)C1C(c2ccc(cc2)N(C)C)c2ccc(O)cc2OC1=N
Show InChI InChI=1S/C20H22N2O4/c1-4-25-20(24)18-17(12-5-7-13(8-6-12)22(2)3)15-10-9-14(23)11-16(15)26-19(18)21/h5-11,17-18,21,23H,4H2,1-3H3
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5.30E+3n/an/an/an/an/an/an/an/a



Monash Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins


J Med Chem 57: 1368-77 (2014)

More data for this
Ligand-Target Pair
Cystinyl aminopeptidase


(Homo sapiens)
BDBM50449028
PNG
(CHEMBL3125932)
Show SMILES CCOC(=O)C1C(c2cccnc2)c2cc(Cl)c(O)cc2OC1=N
Show InChI InChI=1S/C17H15ClN2O4/c1-2-23-17(22)15-14(9-4-3-5-20-8-9)10-6-11(18)12(21)7-13(10)24-16(15)19/h3-8,14-15,19,21H,2H2,1H3
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5.60E+3n/an/an/an/an/an/an/an/a



Monash Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins


J Med Chem 57: 1368-77 (2014)

More data for this
Ligand-Target Pair
Cystinyl aminopeptidase


(Homo sapiens)
BDBM50448997
PNG
(CHEMBL3125945)
Show SMILES CCOC(=O)C1C(c2ccc(OC)c(OC)c2)c2ccc(O)cc2OC1=N
Show InChI InChI=1S/C20H21NO6/c1-4-26-20(23)18-17(11-5-8-14(24-2)16(9-11)25-3)13-7-6-12(22)10-15(13)27-19(18)21/h5-10,17-18,21-22H,4H2,1-3H3
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6.20E+3n/an/an/an/an/an/an/an/a



Monash Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins


J Med Chem 57: 1368-77 (2014)

More data for this
Ligand-Target Pair
Cystinyl aminopeptidase


(Homo sapiens)
BDBM50448999
PNG
(CHEMBL1338272)
Show SMILES CCOC(=O)[C-]1C(c2ccc(cc2)[N+]([O-])=O)c2ccc(O)cc2OC1=[NH2+]
Show InChI InChI=1S/C18H15N2O6/c1-2-25-18(22)16-15(10-3-5-11(6-4-10)20(23)24)13-8-7-12(21)9-14(13)26-17(16)19/h3-9,15,19,21H,2H2,1H3/q-1/p+1
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7.70E+3n/an/an/an/an/an/an/an/a



Monash Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins


J Med Chem 57: 1368-77 (2014)

More data for this
Ligand-Target Pair
Cystinyl aminopeptidase


(Homo sapiens)
BDBM50449027
PNG
(CHEMBL3125934)
Show SMILES CCOC(=O)C1C(c2cccnc2)c2cccc(O)c2OC1=N
Show InChI InChI=1S/C17H16N2O4/c1-2-22-17(21)14-13(10-5-4-8-19-9-10)11-6-3-7-12(20)15(11)23-16(14)18/h3-9,13-14,18,20H,2H2,1H3
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9.80E+3n/an/an/an/an/an/an/an/a



Monash Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins


J Med Chem 57: 1368-77 (2014)

More data for this
Ligand-Target Pair
Cystinyl aminopeptidase


(Homo sapiens)
BDBM50449002
PNG
(CHEMBL3125940)
Show SMILES CCOC(=O)C1C(c2ccc(cc2)C#N)c2ccc(O)cc2OC1=N
Show InChI InChI=1S/C19H16N2O4/c1-2-24-19(23)17-16(12-5-3-11(10-20)4-6-12)14-8-7-13(22)9-15(14)25-18(17)21/h3-9,16-17,21-22H,2H2,1H3
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1.10E+4n/an/an/an/an/an/an/an/a



Monash Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins


J Med Chem 57: 1368-77 (2014)

More data for this
Ligand-Target Pair
Cystinyl aminopeptidase


(Homo sapiens)
BDBM50449031
PNG
(CHEMBL3125951)
Show SMILES CC(C)(C)OC(=O)C1C(c2cccnc2)c2ccc(O)cc2OC1=N
Show InChI InChI=1S/C19H20N2O4/c1-19(2,3)25-18(23)16-15(11-5-4-8-21-10-11)13-7-6-12(22)9-14(13)24-17(16)20/h4-10,15-16,20,22H,1-3H3
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1.19E+4n/an/an/an/an/an/an/an/a



Monash Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins


J Med Chem 57: 1368-77 (2014)

More data for this
Ligand-Target Pair
Cystinyl aminopeptidase


(Homo sapiens)
BDBM50449003
PNG
(CHEMBL3125938)
Show SMILES CCOC(=O)C1C(c2ccc(O)cc2OC1=N)c1c(Cl)ccnc1Cl
Show InChI InChI=1S/C17H14Cl2N2O4/c1-2-24-17(23)14-12(13-10(18)5-6-21-15(13)19)9-4-3-8(22)7-11(9)25-16(14)20/h3-7,12,14,20,22H,2H2,1H3
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1.40E+4n/an/an/an/an/an/an/an/a



Monash Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins


J Med Chem 57: 1368-77 (2014)

More data for this
Ligand-Target Pair
Cystinyl aminopeptidase


(Homo sapiens)
BDBM50449005
PNG
(CHEMBL1511289)
Show SMILES CCOC(=O)C1C(c2cccc(Cl)c2)c2ccc(O)cc2OC1=N
Show InChI InChI=1S/C18H16ClNO4/c1-2-23-18(22)16-15(10-4-3-5-11(19)8-10)13-7-6-12(21)9-14(13)24-17(16)20/h3-9,15-16,20-21H,2H2,1H3
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3.50E+4n/an/an/an/an/an/an/an/a



Monash Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins


J Med Chem 57: 1368-77 (2014)

More data for this
Ligand-Target Pair
Cystinyl aminopeptidase


(Homo sapiens)
BDBM50449006
PNG
(CHEMBL3125967)
Show SMILES CCOC(=O)C1C(c2ccc(O)cc2OC1=N)c1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C18H16N2O6/c1-2-25-18(22)16-15(11-5-3-4-6-13(11)20(23)24)12-8-7-10(21)9-14(12)26-17(16)19/h3-9,15-16,19,21H,2H2,1H3
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4.20E+4n/an/an/an/an/an/an/an/a



Monash Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins


J Med Chem 57: 1368-77 (2014)

More data for this
Ligand-Target Pair
Cystinyl aminopeptidase


(Homo sapiens)
BDBM50449009
PNG
(CHEMBL1303063)
Show SMILES COc1ccc(cc1OC)C1C(C#N)C(=N)Oc2cc(O)ccc12
Show InChI InChI=1S/C18H16N2O4/c1-22-14-6-3-10(7-16(14)23-2)17-12-5-4-11(21)8-15(12)24-18(20)13(17)9-19/h3-8,13,17,20-21H,1-2H3
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5.00E+4n/an/an/an/an/an/an/an/a



Monash Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins


J Med Chem 57: 1368-77 (2014)

More data for this
Ligand-Target Pair
Cystinyl aminopeptidase


(Homo sapiens)
BDBM50449024
PNG
(CHEMBL3125961)
Show SMILES COc1cccc(c1)C1C(C#N)C(=N)Oc2cc(O)ccc12
Show InChI InChI=1S/C17H14N2O3/c1-21-12-4-2-3-10(7-12)16-13-6-5-11(20)8-15(13)22-17(19)14(16)9-18/h2-8,14,16,19-20H,1H3
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>1.00E+5n/an/an/an/an/an/an/an/a



Monash Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins


J Med Chem 57: 1368-77 (2014)

More data for this
Ligand-Target Pair
Cystinyl aminopeptidase


(Homo sapiens)
BDBM50449025
PNG
(CHEMBL1276538)
Show SMILES COc1ccc(cc1)C1C(C#N)C(=N)Oc2cc(O)ccc12
Show InChI InChI=1S/C17H14N2O3/c1-21-12-5-2-10(3-6-12)16-13-7-4-11(20)8-15(13)22-17(19)14(16)9-18/h2-8,14,16,19-20H,1H3
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>1.00E+5n/an/an/an/an/an/an/an/a



Monash Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins


J Med Chem 57: 1368-77 (2014)

More data for this
Ligand-Target Pair
Cystinyl aminopeptidase


(Homo sapiens)
BDBM50449014
PNG
(CHEMBL3125943)
Show SMILES CCOC(=O)C1C(c2ccc(cc2)-c2ccccn2)c2ccc(O)cc2OC1=N
Show InChI InChI=1S/C23H20N2O4/c1-2-28-23(27)21-20(17-11-10-16(26)13-19(17)29-22(21)24)15-8-6-14(7-9-15)18-5-3-4-12-25-18/h3-13,20-21,24,26H,2H2,1H3
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>1.00E+5n/an/an/an/an/an/an/an/a



Monash Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins


J Med Chem 57: 1368-77 (2014)

More data for this
Ligand-Target Pair
Cystinyl aminopeptidase


(Homo sapiens)
BDBM50449013
PNG
(CHEMBL3125935)
Show SMILES CCOC(=O)C1C(c2cccnc2)c2ccc3ccccc3c2OC1=N
Show InChI InChI=1S/C21H18N2O3/c1-2-25-21(24)18-17(14-7-5-11-23-12-14)16-10-9-13-6-3-4-8-15(13)19(16)26-20(18)22/h3-12,17-18,22H,2H2,1H3
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>1.00E+5n/an/an/an/an/an/an/an/a



Monash Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins


J Med Chem 57: 1368-77 (2014)

More data for this
Ligand-Target Pair
Cystinyl aminopeptidase


(Homo sapiens)
BDBM50449012
PNG
(CHEMBL1406709)
Show SMILES CCOC(=O)C1C(c2cccnc2)c2c(OC1=N)ccc1ccccc21
Show InChI InChI=1S/C21H18N2O3/c1-2-25-21(24)19-17(14-7-5-11-23-12-14)18-15-8-4-3-6-13(15)9-10-16(18)26-20(19)22/h3-12,17,19,22H,2H2,1H3
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>1.00E+5n/an/an/an/an/an/an/an/a



Monash Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins


J Med Chem 57: 1368-77 (2014)

More data for this
Ligand-Target Pair
Cystinyl aminopeptidase


(Homo sapiens)
BDBM50449023
PNG
(CHEMBL3125962)
Show SMILES COc1cc(OC)cc(c1)C1C(C#N)C(=N)Oc2cc(O)ccc12
Show InChI InChI=1S/C18H16N2O4/c1-22-12-5-10(6-13(8-12)23-2)17-14-4-3-11(21)7-16(14)24-18(20)15(17)9-19/h3-8,15,17,20-21H,1-2H3
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>1.00E+5n/an/an/an/an/an/an/an/a



Monash Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins


J Med Chem 57: 1368-77 (2014)

More data for this
Ligand-Target Pair
Cystinyl aminopeptidase


(Homo sapiens)
BDBM50449022
PNG
(CHEMBL1403937)
Show SMILES COc1cc(cc(OC)c1OC)C1C(C#N)C(=N)Oc2cc(O)ccc12
Show InChI InChI=1S/C19H18N2O5/c1-23-15-6-10(7-16(24-2)18(15)25-3)17-12-5-4-11(22)8-14(12)26-19(21)13(17)9-20/h4-8,13,17,21-22H,1-3H3
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>1.00E+5n/an/an/an/an/an/an/an/a



Monash Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins


J Med Chem 57: 1368-77 (2014)

More data for this
Ligand-Target Pair
Cystinyl aminopeptidase


(Homo sapiens)
BDBM50449021
PNG
(CHEMBL1556216)
Show SMILES Oc1ccc2C(C(C#N)C(=N)Oc2c1)c1cccnc1
Show InChI InChI=1S/C15H11N3O2/c16-7-12-14(9-2-1-5-18-8-9)11-4-3-10(19)6-13(11)20-15(12)17/h1-6,8,12,14,17,19H
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>1.00E+5n/an/an/an/an/an/an/an/a



Monash Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins


J Med Chem 57: 1368-77 (2014)

More data for this
Ligand-Target Pair
Cystinyl aminopeptidase


(Homo sapiens)
BDBM50449020
PNG
(CHEMBL3125963)
Show SMILES CN(C)c1ccc(cc1)C1C(C#N)C(=N)Oc2cc(O)ccc12
Show InChI InChI=1S/C18H17N3O2/c1-21(2)12-5-3-11(4-6-12)17-14-8-7-13(22)9-16(14)23-18(20)15(17)10-19/h3-9,15,17,20,22H,1-2H3
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>1.00E+5n/an/an/an/an/an/an/an/a



Monash Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins


J Med Chem 57: 1368-77 (2014)

More data for this
Ligand-Target Pair
Cystinyl aminopeptidase


(Homo sapiens)
BDBM50449019
PNG
(CHEMBL1603587)
Show SMILES CCOC(=O)C1C(c2ccccc2)c2ccc(O)cc2OC1=N
Show InChI InChI=1S/C18H17NO4/c1-2-22-18(21)16-15(11-6-4-3-5-7-11)13-9-8-12(20)10-14(13)23-17(16)19/h3-10,15-16,19-20H,2H2,1H3
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>1.00E+5n/an/an/an/an/an/an/an/a



Monash Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins


J Med Chem 57: 1368-77 (2014)

More data for this
Ligand-Target Pair
Cystinyl aminopeptidase


(Homo sapiens)
BDBM50449018
PNG
(CHEMBL3125964)
Show SMILES CCOC(=O)C1C(c2ccc(O)cc2OC1=N)c1ccccc1C#N
Show InChI InChI=1S/C19H16N2O4/c1-2-24-19(23)17-16(13-6-4-3-5-11(13)10-20)14-8-7-12(22)9-15(14)25-18(17)21/h3-9,16-17,21-22H,2H2,1H3
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>1.00E+5n/an/an/an/an/an/an/an/a



Monash Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins


J Med Chem 57: 1368-77 (2014)

More data for this
Ligand-Target Pair
Cystinyl aminopeptidase


(Homo sapiens)
BDBM50449015
PNG
(CHEMBL3125939)
Show SMILES CCOC(=O)C1C(c2ccc(Cl)cc2)c2ccc(O)cc2OC1=N
Show InChI InChI=1S/C18H16ClNO4/c1-2-23-18(22)16-15(10-3-5-11(19)6-4-10)13-8-7-12(21)9-14(13)24-17(16)20/h3-9,15-16,20-21H,2H2,1H3
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>1.00E+5n/an/an/an/an/an/an/an/a



Monash Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins


J Med Chem 57: 1368-77 (2014)

More data for this
Ligand-Target Pair
Cystinyl aminopeptidase


(Homo sapiens)
BDBM50449016
PNG
(CHEMBL1435420)
Show SMILES CCOC(=O)C1C(c2ccc(Br)cc2)c2ccc(O)cc2OC1=N
Show InChI InChI=1S/C18H16BrNO4/c1-2-23-18(22)16-15(10-3-5-11(19)6-4-10)13-8-7-12(21)9-14(13)24-17(16)20/h3-9,15-16,20-21H,2H2,1H3
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>1.00E+5n/an/an/an/an/an/an/an/a



Monash Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins


J Med Chem 57: 1368-77 (2014)

More data for this
Ligand-Target Pair
Cystinyl aminopeptidase


(Homo sapiens)
BDBM50449017
PNG
(CHEMBL1604644)
Show SMILES CCOC(=O)C1C(c2ccc(C)cc2)c2ccc(O)cc2OC1=N
Show InChI InChI=1S/C19H19NO4/c1-3-23-19(22)17-16(12-6-4-11(2)5-7-12)14-9-8-13(21)10-15(14)24-18(17)20/h4-10,16-17,20-21H,3H2,1-2H3
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>1.00E+5n/an/an/an/an/an/an/an/a



Monash Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Inhibition of IRAP in HEKT cells assessed as hydrolysis of L-leucine-4-methyl-7-coumarinylamide after 30 mins


J Med Chem 57: 1368-77 (2014)

More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50035218
PNG
(CHEMBL61 | PODOFILOX | Podophyllinic acid lactone ...)
Show SMILES COc1cc(cc(OC)c1OC)[C@H]1[C@@H]2[C@H](COC2=O)[C@@H](O)c2cc3OCOc3cc12
Show InChI InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Monash University (Parkville campus)

Curated by ChEMBL


Assay Description
Inhibition of human glucocorticoid receptor


Antimicrob Agents Chemother 53: 2824-33 (2009)

More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Plasmodium falciparum)
BDBM50345406
PNG
(CHEMBL1784574 | N-(4-tert-Butyl-3-fluorophenyl)-5-...)
Show SMILES Cc1cc(Nc2ccc(c(F)c2)C(C)(C)C)n2ncnc2n1
Show InChI InChI=1S/C16H18FN5/c1-10-7-14(22-15(20-10)18-9-19-22)21-11-5-6-12(13(17)8-11)16(2,3)4/h5-9,21H,1-4H3
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n/an/a 35n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as subs...


J Med Chem 54: 3935-49 (2011)

More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Plasmodium falciparum)
BDBM24400
PNG
(5-methyl-N-(naphthalen-2-yl)-[1,2,4]triazolo[1,5-a...)
Show SMILES Cc1cc(Nc2ccc3ccccc3c2)n2ncnc2n1
Show InChI InChI=1S/C16H13N5/c1-11-8-15(21-16(19-11)17-10-18-21)20-14-7-6-12-4-2-3-5-13(12)9-14/h2-10,20H,1H3
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n/an/a 47n/an/an/an/a8.020



University of Washington at Seattle



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


J Med Chem 52: 1864-72 (2009)

More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Plasmodium falciparum)
BDBM24413
PNG
(JMC521864 Compund DSM2 | N-(anthracen-2-yl)-5-meth...)
Show SMILES Cc1cc(Nc2ccc3cc4ccccc4cc3c2)n2ncnc2n1
Show InChI InChI=1S/C20H15N5/c1-13-8-19(25-20(23-13)21-12-22-25)24-18-7-6-16-9-14-4-2-3-5-15(14)10-17(16)11-18/h2-12,24H,1H3
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n/an/a 56n/an/an/an/a8.020



University of Washington at Seattle



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


J Med Chem 52: 1864-72 (2009)

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


(Plasmodium falciparum)
BDBM50345441
PNG
(5-Methyl-N-(5,6,7,8-tetrahydronaphthalen-2yl)-[1,2...)
Show SMILES Cc1cc(Nc2ccc3CCCCc3c2)n2ncnc2n1
Show InChI InChI=1S/C16H17N5/c1-11-8-15(21-16(19-11)17-10-18-21)20-14-7-6-12-4-2-3-5-13(12)9-14/h6-10,20H,2-5H2,1H3
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n/an/a 64n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as subs...


J Med Chem 54: 3935-49 (2011)

More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Plasmodium falciparum)
BDBM28843
PNG
(N-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-[1...)
Show SMILES Cc1cc(Nc2ccc(c(F)c2)C(F)(F)F)n2ncnc2n1
Show InChI InChI=1S/C13H9F4N5/c1-7-4-11(22-12(20-7)18-6-19-22)21-8-2-3-9(10(14)5-8)13(15,16)17/h2-6,21H,1H3
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n/an/a 77n/an/an/an/an/an/a



University of Washington at Seattle



Assay Description
The assays were carried out by using a colorimetric DCIP method, which uses the colorimetric reagent 2, 6-dichlorophenolindophenol as the final elect...


J Med Chem 52: 1864-72 (2009)

More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Plasmodium falciparum)
BDBM50345420
PNG
(CHEMBL1784561 | N-(4-tert-Butylphenyl)-5-methyl-[1...)
Show SMILES Cc1cc(Nc2ccc(cc2)C(C)(C)C)n2ncnc2n1
Show InChI InChI=1S/C16H19N5/c1-11-9-14(21-15(19-11)17-10-18-21)20-13-7-5-12(6-8-13)16(2,3)4/h5-10,20H,1-4H3
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n/an/a 78n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as subs...


J Med Chem 54: 3935-49 (2011)

More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Plasmodium falciparum)
BDBM50345385
PNG
(CHEMBL1784580 | N-(Benzo[b]thiophen-5-yl)-5-methyl...)
Show SMILES Cc1cc(Nc2ccc3sccc3c2)n2ncnc2n1
Show InChI InChI=1S/C14H11N5S/c1-9-6-13(19-14(17-9)15-8-16-19)18-11-2-3-12-10(7-11)4-5-20-12/h2-8,18H,1H3
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n/an/a 90n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as subs...


J Med Chem 54: 3935-49 (2011)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50305505
PNG
(CHEMBL227855 | OZ-209 | dispiro[adamantane-2,2'-[1...)
Show SMILES NC[C@H]1CC[C@]2(CC1)OO[C@@]1(O2)C2CC3CC(C2)CC1C3
Show InChI InChI=1S/C17H27NO3/c18-10-11-1-3-16(4-2-11)19-17(21-20-16)14-6-12-5-13(8-14)9-15(17)7-12/h11-15H,1-10,18H2/t11-,12?,13?,14?,15?,16+,17-
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MMDB

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n/an/a 110n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 20: 563-6 (2010)

More data for this
Ligand-Target Pair
Dihydroorotate Dehydrogenase (DHODH)


(Plasmodium falciparum)
BDBM50345414
PNG
(CHEMBL1784567 | N-(4-Pentafluorosulfenylphenyl)-5-...)
Show SMILES Cc1cc(Nc2ccc(cc2)S(F)(F)(F)(F)F)n2ncnc2n1
Show InChI InChI=1S/C12H10F5N5S/c1-8-6-11(22-12(20-8)18-7-19-22)21-9-2-4-10(5-3-9)23(13,14,15,16)17/h2-7,21H,1H3
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n/an/a 130n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as subs...


J Med Chem 54: 3935-49 (2011)

More data for this
Ligand-Target Pair
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