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Compile Data Set for Download or QSAR

Found 20 hits from Drexel University   
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
Arginase-2, mitochondrial


(Homo sapiens (Human))
BDBM50350311
PNG
(CHEMBL1812661)
Show SMILES [NH3+][C@@H](CCCCB(O)O)C([O-])=O
Show InChI InChI=1/C6H14BNO4/c8-5(6(9)10)3-1-2-4-7(11)12/h5,11-12H,1-4,8H2,(H,9,10)/t5-/s2
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8.5n/an/an/an/an/an/an/an/a



Drexel University

Curated by ChEMBL


Assay Description
Binding affinity to human arginase 2


J Med Chem 54: 5432-43 (2011)


Article DOI: 10.1021/jm200443b
BindingDB Entry DOI: 10.7270/Q2TH8N21
More data for this
Ligand-Target Pair
Arginase


(Plasmodium falciparum)
BDBM50350311
PNG
(CHEMBL1812661)
Show SMILES [NH3+][C@@H](CCCCB(O)O)C([O-])=O
Show InChI InChI=1/C6H14BNO4/c8-5(6(9)10)3-1-2-4-7(11)12/h5,11-12H,1-4,8H2,(H,9,10)/t5-/s2
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1.00E+4n/an/an/an/an/an/an/an/a



Drexel University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum arginase using L-arginine as substrate by colorimetric assay


J Med Chem 54: 5432-43 (2011)


Article DOI: 10.1021/jm200443b
BindingDB Entry DOI: 10.7270/Q2TH8N21
More data for this
Ligand-Target Pair
Arginase


(Plasmodium falciparum)
BDBM50350309
PNG
(CHEMBL1812662)
Show SMILES CC([NH3+])(CCCCB(O)O)C([O-])=O
Show InChI InChI=1/C7H16BNO4/c1-7(9,6(10)11)4-2-3-5-8(12)13/h12-13H,2-5,9H2,1H3,(H,10,11)
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2.60E+5n/an/an/an/an/an/an/an/a



Drexel University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum arginase using L-arginine as substrate by colorimetric assay


J Med Chem 54: 5432-43 (2011)


Article DOI: 10.1021/jm200443b
BindingDB Entry DOI: 10.7270/Q2TH8N21
More data for this
Ligand-Target Pair
Arginase


(Plasmodium falciparum)
BDBM50350310
PNG
(CHEMBL1812663)
Show SMILES [NH3+]C(CCCCB(O)O)(C(F)F)C([O-])=O
Show InChI InChI=1/C7H14BF2NO4/c9-5(10)7(11,6(12)13)3-1-2-4-8(14)15/h5,14-15H,1-4,11H2,(H,12,13)
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2.00E+6n/an/an/an/an/an/an/an/a



Drexel University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum arginase using L-arginine as substrate by colorimetric assay


J Med Chem 54: 5432-43 (2011)


Article DOI: 10.1021/jm200443b
BindingDB Entry DOI: 10.7270/Q2TH8N21
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM218671
PNG
(US9289400, ES609)
Show SMILES CC(N)CCc1ccccc1Cl
Show InChI InChI=1/C10H14ClN/c1-8(12)6-7-9-4-2-3-5-10(9)11/h2-5,8H,6-7,12H2,1H3
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n/an/a 293n/an/an/an/an/an/a



Drexel University

US Patent


Assay Description
Functional efficacy was determined by assessing the ability of PBZI and ES609 to inhibit monoamine transporter uptake activity.


US Patent US9289400 (2016)


BindingDB Entry DOI: 10.7270/Q29S1PWN
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM25164
PNG
(2,2,2-trifluoro-1-[5-({3-phenyl-5H,6H,7H,8H-imidaz...)
Show SMILES FC(F)(F)C(=O)c1ccc(s1)C(=O)N1CCn2c(C1)ncc2-c1ccccc1
Show InChI InChI=1S/C19H14F3N3O2S/c20-19(21,22)17(26)14-6-7-15(28-14)18(27)24-8-9-25-13(10-23-16(25)11-24)12-4-2-1-3-5-12/h1-7,10H,8-9,11H2
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n/an/a 367n/an/an/an/an/an/a



Drexel University

Curated by ChEMBL


Assay Description
Inhibition of human HDAC4 catalytic domain (residues Thr648-Thr1057) expressed in Escherichia coli BL21using fluorogenic substrate by fluorescence as...


Bioorg Med Chem Lett 21: 5854-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.100
BindingDB Entry DOI: 10.7270/Q2KS6RZR
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50354831
PNG
(CHEMBL1833976)
Show SMILES CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCC(=O)C(F)(F)F)NC(=O)[C@H]2CCCN2C1=O
Show InChI InChI=1/C30H41F3N4O6/c1-4-18(2)25-29(42)37-16-8-10-23(37)28(41)34-21(9-6-5-7-11-24(38)30(31,32)33)26(39)35-22(27(40)36-25)17-19-12-14-20(43-3)15-13-19/h12-15,18,21-23,25H,4-11,16-17H2,1-3H3,(H,34,41)(H,35,39)(H,36,40)/t18-,21+,22-,23-,25+/s2
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n/an/a 370n/an/an/an/an/an/a



Drexel University

Curated by ChEMBL


Assay Description
Inhibition of HDAC8


Bioorg Med Chem Lett 21: 5854-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.100
BindingDB Entry DOI: 10.7270/Q2KS6RZR
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM218672
PNG
(US9289400, PBZI)
Show SMILES CCCN1CCC2C1CCc1ccc(O)cc21
Show InChI InChI=1/C15H21NO/c1-2-8-16-9-7-13-14-10-12(17)5-3-11(14)4-6-15(13)16/h3,5,10,13,15,17H,2,4,6-9H2,1H3
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n/an/a 860n/an/an/an/an/an/a



Drexel University

US Patent


Assay Description
Functional efficacy was determined by assessing the ability of PBZI and ES609 to inhibit monoamine transporter uptake activity.


US Patent US9289400 (2016)


BindingDB Entry DOI: 10.7270/Q29S1PWN
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50121062
PNG
(9,9,9-TRIFLUORO-8-OXO-N-PHENYLNONANAMIDE | 9,9,9-T...)
Show SMILES FC(F)(F)C(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C15H18F3NO2/c16-15(17,18)13(20)10-6-1-2-7-11-14(21)19-12-8-4-3-5-9-12/h3-5,8-9H,1-2,6-7,10-11H2,(H,19,21)
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n/an/a 1.50E+3n/an/an/an/an/an/a



Drexel University

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 assessed as substrate deacetylation using N-acetyl-L-Arg-LHis-L-Lys(epsilon-acetyl)-L-Lys(epsilon-acetyl)-coumarin as substrate p...


Bioorg Med Chem Lett 21: 5854-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.100
BindingDB Entry DOI: 10.7270/Q2KS6RZR
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM218672
PNG
(US9289400, PBZI)
Show SMILES CCCN1CCC2C1CCc1ccc(O)cc21
Show InChI InChI=1/C15H21NO/c1-2-8-16-9-7-13-14-10-12(17)5-3-11(14)4-6-15(13)16/h3,5,10,13,15,17H,2,4,6-9H2,1H3
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n/an/a 1.61E+3n/an/an/an/an/an/a



Drexel University

US Patent


Assay Description
Functional efficacy was determined by assessing the ability of PBZI and ES609 to inhibit monoamine transporter uptake activity.


US Patent US9289400 (2016)


BindingDB Entry DOI: 10.7270/Q29S1PWN
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM218671
PNG
(US9289400, ES609)
Show SMILES CC(N)CCc1ccccc1Cl
Show InChI InChI=1/C10H14ClN/c1-8(12)6-7-9-4-2-3-5-10(9)11/h2-5,8H,6-7,12H2,1H3
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n/an/a 8.52E+3n/an/an/an/an/an/a



Drexel University

US Patent


Assay Description
Functional efficacy was determined by assessing the ability of PBZI and ES609 to inhibit monoamine transporter uptake activity.


US Patent US9289400 (2016)


BindingDB Entry DOI: 10.7270/Q29S1PWN
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM218672
PNG
(US9289400, PBZI)
Show SMILES CCCN1CCC2C1CCc1ccc(O)cc21
Show InChI InChI=1/C15H21NO/c1-2-8-16-9-7-13-14-10-12(17)5-3-11(14)4-6-15(13)16/h3,5,10,13,15,17H,2,4,6-9H2,1H3
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n/an/a 1.38E+4n/an/an/an/an/an/a



Drexel University

US Patent


Assay Description
Functional efficacy was determined by assessing the ability of PBZI and ES609 to inhibit monoamine transporter uptake activity.


US Patent US9289400 (2016)


BindingDB Entry DOI: 10.7270/Q29S1PWN
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM218671
PNG
(US9289400, ES609)
Show SMILES CC(N)CCc1ccccc1Cl
Show InChI InChI=1/C10H14ClN/c1-8(12)6-7-9-4-2-3-5-10(9)11/h2-5,8H,6-7,12H2,1H3
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n/an/a 3.59E+4n/an/an/an/an/an/a



Drexel University

US Patent


Assay Description
Functional efficacy was determined by assessing the ability of PBZI and ES609 to inhibit monoamine transporter uptake activity.


US Patent US9289400 (2016)


BindingDB Entry DOI: 10.7270/Q29S1PWN
More data for this
Ligand-Target Pair
Acetylpolyamine amidohydrolase (APAH)


(Mycoplana ramosa (Gram-negative bacterium))
BDBM50121062
PNG
(9,9,9-TRIFLUORO-8-OXO-N-PHENYLNONANAMIDE | 9,9,9-T...)
Show SMILES FC(F)(F)C(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C15H18F3NO2/c16-15(17,18)13(20)10-6-1-2-7-11-14(21)19-12-8-4-3-5-9-12/h3-5,8-9H,1-2,6-7,10-11H2,(H,19,21)
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n/an/a 1.10E+5n/an/an/an/an/an/a



Drexel University

Curated by ChEMBL


Assay Description
Inhibition of Mycoplana ramosa acetylpolyamine amidohydrolase assessed as substrate deacetylation using L-Lys(epsilon-acetyl)-coumarin as substrate p...


Bioorg Med Chem Lett 21: 5854-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.100
BindingDB Entry DOI: 10.7270/Q2KS6RZR
More data for this
Ligand-Target Pair
Arginase-1


(Homo sapiens (Human))
BDBM50354832
PNG
(CHEMBL1834160)
Show SMILES N[C@@H](CCCCC=O)C(O)=O
Show InChI InChI=1/C7H13NO3/c8-6(7(10)11)4-2-1-3-5-9/h5-6H,1-4,8H2,(H,10,11)/t6-/s2
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n/an/an/a 6.00E+4n/an/an/an/an/a



Drexel University

Curated by ChEMBL


Assay Description
Displacement of [14C-guanidino]-L-arginine from human recombinant full length arginase 1 expressed in Escherichia coli BL21(DE3) by fixed point assay


Bioorg Med Chem Lett 21: 5854-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.100
BindingDB Entry DOI: 10.7270/Q2KS6RZR
More data for this
Ligand-Target Pair
Arginase-1


(Homo sapiens (Human))
BDBM50350311
PNG
(CHEMBL1812661)
Show SMILES [NH3+][C@@H](CCCCB(O)O)C([O-])=O
Show InChI InChI=1/C6H14BNO4/c8-5(6(9)10)3-1-2-4-7(11)12/h5,11-12H,1-4,8H2,(H,9,10)/t5-/s2
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n/an/an/a 18n/an/an/an/an/a



Drexel University

Curated by ChEMBL


Assay Description
Binding affinity to human arginase 1 using L-arginine as substrate by surface plasmon resonance assay


J Med Chem 54: 5432-43 (2011)


Article DOI: 10.1021/jm200443b
BindingDB Entry DOI: 10.7270/Q2TH8N21
More data for this
Ligand-Target Pair
Arginase-1


(Homo sapiens (Human))
BDBM50350310
PNG
(CHEMBL1812663)
Show SMILES [NH3+]C(CCCCB(O)O)(C(F)F)C([O-])=O
Show InChI InChI=1/C7H14BF2NO4/c9-5(10)7(11,6(12)13)3-1-2-4-8(14)15/h5,14-15H,1-4,11H2,(H,12,13)
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n/an/an/a 3.40E+4n/an/an/an/an/a



Drexel University

Curated by ChEMBL


Assay Description
Binding affinity to human arginase 1 using L-arginine as substrate by surface plasmon resonance assay


J Med Chem 54: 5432-43 (2011)


Article DOI: 10.1021/jm200443b
BindingDB Entry DOI: 10.7270/Q2TH8N21
More data for this
Ligand-Target Pair
Arginase-1


(Homo sapiens (Human))
BDBM50350311
PNG
(CHEMBL1812661)
Show SMILES [NH3+][C@@H](CCCCB(O)O)C([O-])=O
Show InChI InChI=1/C6H14BNO4/c8-5(6(9)10)3-1-2-4-7(11)12/h5,11-12H,1-4,8H2,(H,9,10)/t5-/s2
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n/an/an/a 5n/an/an/an/an/a



Drexel University

Curated by ChEMBL


Assay Description
Binding affinity to human arginase 1


J Med Chem 54: 5432-43 (2011)


Article DOI: 10.1021/jm200443b
BindingDB Entry DOI: 10.7270/Q2TH8N21
More data for this
Ligand-Target Pair
Arginase-1


(Homo sapiens (Human))
BDBM50350309
PNG
(CHEMBL1812662)
Show SMILES CC([NH3+])(CCCCB(O)O)C([O-])=O
Show InChI InChI=1/C7H16BNO4/c1-7(9,6(10)11)4-2-3-5-8(12)13/h12-13H,2-5,9H2,1H3,(H,10,11)
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n/an/an/a 880n/an/an/an/an/a



Drexel University

Curated by ChEMBL


Assay Description
Binding affinity to human arginase 1 using L-arginine as substrate by surface plasmon resonance assay


J Med Chem 54: 5432-43 (2011)


Article DOI: 10.1021/jm200443b
BindingDB Entry DOI: 10.7270/Q2TH8N21
More data for this
Ligand-Target Pair
Arginase


(Plasmodium falciparum)
BDBM50350311
PNG
(CHEMBL1812661)
Show SMILES [NH3+][C@@H](CCCCB(O)O)C([O-])=O
Show InChI InChI=1/C6H14BNO4/c8-5(6(9)10)3-1-2-4-7(11)12/h5,11-12H,1-4,8H2,(H,9,10)/t5-/s2
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n/an/an/a 1.10E+4n/an/an/an/an/a



Drexel University

Curated by ChEMBL


Assay Description
Binding affinity to Plasmodium falciparum arginase


J Med Chem 54: 5432-43 (2011)


Article DOI: 10.1021/jm200443b
BindingDB Entry DOI: 10.7270/Q2TH8N21
More data for this
Ligand-Target Pair