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Compile Data Set for Download or QSAR

Found 50 hits with Last Name = 'fast' and Initial = 'w'   
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
Nitric oxide synthase, inducible


(Mus musculus (mouse))
BDBM50061231
PNG
(2-Amino-5-(N'-propyl-guanidino)-pentanoic acid | C...)
Show SMILES CCCNC(=N)NCCCC([NH3+])C([O-])=O
Show InChI InChI=1S/C9H20N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h7H,2-6,10H2,1H3,(H,14,15)(H3,11,12,13)
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1.80n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity against recombinant inducible nitric oxide synthase (iNOS) from mouse


J Med Chem 40: 3869-70 (1998)


Article DOI: 10.1021/jm970550g
BindingDB Entry DOI: 10.7270/Q2C829ZT
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50138983
PNG
((S)-2-Amino-5-(2-methyl-isothioureido)-pentanoic a...)
Show SMILES CSC(N)=NCCC[C@H](N)C(O)=O |r,w:4.4|
Show InChI InChI=1S/C7H15N3O2S/c1-13-7(9)10-4-2-3-5(8)6(11)12/h5H,2-4,8H2,1H3,(H2,9,10)(H,11,12)/t5-/m0/s1
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50n/an/an/an/an/an/an/an/a



The University of Texas



Assay Description
Inhibition assay using DDAH-1 and nNOS.


Biochemistry 48: 8624-35 (2009)


Article DOI: 10.1021/bi9007098
BindingDB Entry DOI: 10.7270/Q29C6W1P
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50061231
PNG
(2-Amino-5-(N'-propyl-guanidino)-pentanoic acid | C...)
Show SMILES CCCNC(=N)NCCCC([NH3+])C([O-])=O
Show InChI InChI=1S/C9H20N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h7H,2-6,10H2,1H3,(H,14,15)(H3,11,12,13)
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57n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity against neuronal nitric oxide synthase(nNOS)


J Med Chem 40: 3869-70 (1998)


Article DOI: 10.1021/jm970550g
BindingDB Entry DOI: 10.7270/Q2C829ZT
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50061230
PNG
(1-Acetyl-4-(N'-allyl-guanidino)-butyl-ammonium)
Show SMILES CC(=O)C([NH3+])CCCNC(=N)NCC=C
Show InChI InChI=1S/C10H20N4O/c1-3-6-13-10(12)14-7-4-5-9(11)8(2)15/h3,9H,1,4-7,11H2,2H3,(H3,12,13,14)/p+1
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200n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity against neuronal nitric oxide synthase(nNOS)


J Med Chem 40: 3869-70 (1998)


Article DOI: 10.1021/jm970550g
BindingDB Entry DOI: 10.7270/Q2C829ZT
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50061232
PNG
(2-Amino-5-(N'-prop-2-ynyl-guanidino)-pentanoic aci...)
Show SMILES [NH3+]C(CCCNC(=N)NCC#C)C([O-])=O
Show InChI InChI=1S/C9H16N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h1,7H,3-6,10H2,(H,14,15)(H3,11,12,13)
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430n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity against neuronal nitric oxide synthase(nNOS)


J Med Chem 40: 3869-70 (1998)


Article DOI: 10.1021/jm970550g
BindingDB Entry DOI: 10.7270/Q2C829ZT
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Mus musculus (mouse))
BDBM50061232
PNG
(2-Amino-5-(N'-prop-2-ynyl-guanidino)-pentanoic aci...)
Show SMILES [NH3+]C(CCCNC(=N)NCC#C)C([O-])=O
Show InChI InChI=1S/C9H16N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h1,7H,3-6,10H2,(H,14,15)(H3,11,12,13)
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620n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity against recombinant inducible nitric oxide synthase (iNOS) from mouse


J Med Chem 40: 3869-70 (1998)


Article DOI: 10.1021/jm970550g
BindingDB Entry DOI: 10.7270/Q2C829ZT
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Rattus norvegicus (rat))
BDBM92901
PNG
(ADMA, 3)
Show SMILES CN(C)C(N)=NCCC[C@H](N)C(O)=O |r,w:5.5|
Show InChI InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1
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700n/an/an/an/an/an/an/an/a



The University of Texas



Assay Description
Inhibition assay using DDAH-1 and nNOS.


Biochemistry 48: 8624-35 (2009)


Article DOI: 10.1021/bi9007098
BindingDB Entry DOI: 10.7270/Q29C6W1P
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Bos taurus (bovine))
BDBM50061232
PNG
(2-Amino-5-(N'-prop-2-ynyl-guanidino)-pentanoic aci...)
Show SMILES [NH3+]C(CCCNC(=N)NCC#C)C([O-])=O
Show InChI InChI=1S/C9H16N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h1,7H,3-6,10H2,(H,14,15)(H3,11,12,13)
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810n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity against Endothelial nitric oxide synthase


J Med Chem 40: 3869-70 (1998)


Article DOI: 10.1021/jm970550g
BindingDB Entry DOI: 10.7270/Q2C829ZT
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50072297
PNG
((S)-5-Acetimidoylamino-2-amino-pent | (S)-5-Acetim...)
Show SMILES CC(N)=NCCC[C@H](N)C(O)=O |r,w:3.3|
Show InChI InChI=1S/C7H15N3O2/c1-5(8)10-4-2-3-6(9)7(11)12/h6H,2-4,9H2,1H3,(H2,8,10)(H,11,12)/t6-/m0/s1
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1.70E+3n/an/an/an/an/an/an/an/a



The University of Texas



Assay Description
Inhibition assay using DDAH-1 and nNOS.


Biochemistry 48: 8624-35 (2009)


Article DOI: 10.1021/bi9007098
BindingDB Entry DOI: 10.7270/Q29C6W1P
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM92900
PNG
(CHEMBL1835117 | L-Arginine, 2 | NMMA, 2)
Show SMILES CN=C(N)NCCC[C@H](N)C(O)=O |r,w:1.0|
Show InChI InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1
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2.00E+3n/an/an/an/an/an/an/an/a



The University of Texas



Assay Description
Inhibition assay using DDAH-1 and nNOS.


Biochemistry 48: 8624-35 (2009)


Article DOI: 10.1021/bi9007098
BindingDB Entry DOI: 10.7270/Q29C6W1P
More data for this
Ligand-Target Pair
Acylase


(Pseudomonas aeruginosa (g-Proteobacteria))
BDBM152689
PNG
(1-Hexylboronic acid (C6-B(OH)2))
Show SMILES CCCCCCB(O)O
Show InChI InChI=1S/C6H15BO2/c1-2-3-4-5-6-7(8)9/h8-9H,2-6H2,1H3
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2.10E+3n/an/an/an/an/an/a8.0n/a



The University of Texas



Assay Description
Briefly, stock solutions of the colorimetric PvdQ substrate (4-nitrophenyl dodecanoate) were prepared in methanol and stock solutions of each n-alkyl...


Biochemistry 53: 6679-86 (2014)


Article DOI: 10.1021/bi501086s
BindingDB Entry DOI: 10.7270/Q2M907DK
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Mus musculus (mouse))
BDBM50061230
PNG
(1-Acetyl-4-(N'-allyl-guanidino)-butyl-ammonium)
Show SMILES CC(=O)C([NH3+])CCCNC(=N)NCC=C
Show InChI InChI=1S/C10H20N4O/c1-3-6-13-10(12)14-7-4-5-9(11)8(2)15/h3,9H,1,4-7,11H2,2H3,(H3,12,13,14)/p+1
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2.10E+3n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity against recombinant inducible nitric oxide synthase (iNOS) from mouse


J Med Chem 40: 3869-70 (1998)


Article DOI: 10.1021/jm970550g
BindingDB Entry DOI: 10.7270/Q2C829ZT
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50254450
PNG
((S)-2-Amino-5-propionimidoylamino-pentanoic acid |...)
Show SMILES CCC(N)=NCCC[C@H](N)C(O)=O |r,w:4.4|
Show InChI InChI=1S/C8H17N3O2/c1-2-7(10)11-5-3-4-6(9)8(12)13/h6H,2-5,9H2,1H3,(H2,10,11)(H,12,13)/t6-/m0/s1
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3.00E+3n/an/an/an/an/an/an/an/a



The University of Texas



Assay Description
Inhibition assay using DDAH-1 and nNOS.


Biochemistry 48: 8624-35 (2009)


Article DOI: 10.1021/bi9007098
BindingDB Entry DOI: 10.7270/Q29C6W1P
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Bos taurus (bovine))
BDBM50061230
PNG
(1-Acetyl-4-(N'-allyl-guanidino)-butyl-ammonium)
Show SMILES CC(=O)C([NH3+])CCCNC(=N)NCC=C
Show InChI InChI=1S/C10H20N4O/c1-3-6-13-10(12)14-7-4-5-9(11)8(2)15/h3,9H,1,4-7,11H2,2H3,(H3,12,13,14)/p+1
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3.10E+3n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity against Endothelial nitric oxide synthase


J Med Chem 40: 3869-70 (1998)


Article DOI: 10.1021/jm970550g
BindingDB Entry DOI: 10.7270/Q2C829ZT
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Bos taurus (bovine))
BDBM50030279
PNG
(2-Amino-5-(N'-methyl-guanidino)-pentanoic acid | C...)
Show SMILES CNC(=N)NCCCC(N)C(O)=O
Show InChI InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)
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5.90E+3n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity against Endothelial nitric oxide synthase


J Med Chem 40: 3869-70 (1998)


Article DOI: 10.1021/jm970550g
BindingDB Entry DOI: 10.7270/Q2C829ZT
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Mus musculus (mouse))
BDBM50061233
PNG
(2-Amino-5-(N'-ethyl-guanidino)-pentanoic acid | CH...)
Show SMILES CCNC(=N)NCCCC([NH3+])C([O-])=O
Show InChI InChI=1S/C8H18N4O2/c1-2-11-8(10)12-5-3-4-6(9)7(13)14/h6H,2-5,9H2,1H3,(H,13,14)(H3,10,11,12)
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6.10E+3n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity against recombinant inducible nitric oxide synthase (iNOS) from mouse


J Med Chem 40: 3869-70 (1998)


Article DOI: 10.1021/jm970550g
BindingDB Entry DOI: 10.7270/Q2C829ZT
More data for this
Ligand-Target Pair
N(G),N(G)-dimethylarginine dimethylaminohydrolase 1


(Homo sapiens (Human))
BDBM92904
PNG
(nNOS and DDAH inhibitor, 14)
Show SMILES CCCCC(N)=NCCC[C@H](N)C(O)=O |r,w:6.6|
Show InChI InChI=1S/C10H21N3O2/c1-2-3-6-9(12)13-7-4-5-8(11)10(14)15/h8H,2-7,11H2,1H3,(H2,12,13)(H,14,15)/t8-/m0/s1
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7.50E+3n/an/an/an/an/an/an/an/a



The University of Texas



Assay Description
Inhibition assay using DDAH-1 and nNOS.


Biochemistry 48: 8624-35 (2009)


Article DOI: 10.1021/bi9007098
BindingDB Entry DOI: 10.7270/Q29C6W1P
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Bos taurus (bovine))
BDBM50061231
PNG
(2-Amino-5-(N'-propyl-guanidino)-pentanoic acid | C...)
Show SMILES CCCNC(=N)NCCCC([NH3+])C([O-])=O
Show InChI InChI=1S/C9H20N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h7H,2-6,10H2,1H3,(H,14,15)(H3,11,12,13)
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8.50E+3n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity against Endothelial nitric oxide synthase


J Med Chem 40: 3869-70 (1998)


Article DOI: 10.1021/jm970550g
BindingDB Entry DOI: 10.7270/Q2C829ZT
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Bos taurus (bovine))
BDBM50061233
PNG
(2-Amino-5-(N'-ethyl-guanidino)-pentanoic acid | CH...)
Show SMILES CCNC(=N)NCCCC([NH3+])C([O-])=O
Show InChI InChI=1S/C8H18N4O2/c1-2-11-8(10)12-5-3-4-6(9)7(13)14/h6H,2-5,9H2,1H3,(H,13,14)(H3,10,11,12)
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9.50E+3n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity against Endothelial nitric oxide synthase


J Med Chem 40: 3869-70 (1998)


Article DOI: 10.1021/jm970550g
BindingDB Entry DOI: 10.7270/Q2C829ZT
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50030279
PNG
(2-Amino-5-(N'-methyl-guanidino)-pentanoic acid | C...)
Show SMILES CNC(=N)NCCCC(N)C(O)=O
Show InChI InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)
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1.00E+4n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity against neuronal nitric oxide synthase(nNOS)


J Med Chem 40: 3869-70 (1998)


Article DOI: 10.1021/jm970550g
BindingDB Entry DOI: 10.7270/Q2C829ZT
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Mus musculus (mouse))
BDBM50030279
PNG
(2-Amino-5-(N'-methyl-guanidino)-pentanoic acid | C...)
Show SMILES CNC(=N)NCCCC(N)C(O)=O
Show InChI InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)
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1.40E+4n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity against recombinant inducible nitric oxide synthase (iNOS) from mouse


J Med Chem 40: 3869-70 (1998)


Article DOI: 10.1021/jm970550g
BindingDB Entry DOI: 10.7270/Q2C829ZT
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Rattus norvegicus (rat))
BDBM50061233
PNG
(2-Amino-5-(N'-ethyl-guanidino)-pentanoic acid | CH...)
Show SMILES CCNC(=N)NCCCC([NH3+])C([O-])=O
Show InChI InChI=1S/C8H18N4O2/c1-2-11-8(10)12-5-3-4-6(9)7(13)14/h6H,2-5,9H2,1H3,(H,13,14)(H3,10,11,12)
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1.60E+4n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity against neuronal nitric oxide synthase(nNOS)


J Med Chem 40: 3869-70 (1998)


Article DOI: 10.1021/jm970550g
BindingDB Entry DOI: 10.7270/Q2C829ZT
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM92904
PNG
(nNOS and DDAH inhibitor, 14)
Show SMILES CCCCC(N)=NCCC[C@H](N)C(O)=O |r,w:6.6|
Show InChI InChI=1S/C10H21N3O2/c1-2-3-6-9(12)13-7-4-5-8(11)10(14)15/h8H,2-7,11H2,1H3,(H2,12,13)(H,14,15)/t8-/m0/s1
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2.00E+4n/an/an/an/an/an/an/an/a



The University of Texas



Assay Description
Inhibition assay using DDAH-1 and nNOS.


Biochemistry 48: 8624-35 (2009)


Article DOI: 10.1021/bi9007098
BindingDB Entry DOI: 10.7270/Q29C6W1P
More data for this
Ligand-Target Pair
N(G),N(G)-dimethylarginine dimethylaminohydrolase 1


(Homo sapiens (Human))
BDBM50254450
PNG
((S)-2-Amino-5-propionimidoylamino-pentanoic acid |...)
Show SMILES CCC(N)=NCCC[C@H](N)C(O)=O |r,w:4.4|
Show InChI InChI=1S/C8H17N3O2/c1-2-7(10)11-5-3-4-6(9)8(12)13/h6H,2-5,9H2,1H3,(H2,10,11)(H,12,13)/t6-/m0/s1
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5.20E+4n/an/an/an/an/an/an/an/a



The University of Texas



Assay Description
Inhibition assay using DDAH-1 and nNOS.


Biochemistry 48: 8624-35 (2009)


Article DOI: 10.1021/bi9007098
BindingDB Entry DOI: 10.7270/Q29C6W1P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
N(G),N(G)-dimethylarginine dimethylaminohydrolase 1


(Homo sapiens (Human))
BDBM92905
PNG
(DDAH Inhibitor, 15)
Show SMILES CCCCCC(N)=NCCC[C@H](N)C(O)=O |r,w:7.7|
Show InChI InChI=1S/C11H23N3O2/c1-2-3-4-7-10(13)14-8-5-6-9(12)11(15)16/h9H,2-8,12H2,1H3,(H2,13,14)(H,15,16)/t9-/m0/s1
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1.10E+5n/an/an/an/an/an/an/an/a



The University of Texas



Assay Description
Inhibition assay using DDAH-1 and nNOS.


Biochemistry 48: 8624-35 (2009)


Article DOI: 10.1021/bi9007098
BindingDB Entry DOI: 10.7270/Q29C6W1P
More data for this
Ligand-Target Pair
N(G),N(G)-dimethylarginine dimethylaminohydrolase 1


(Homo sapiens (Human))
BDBM92900
PNG
(CHEMBL1835117 | L-Arginine, 2 | NMMA, 2)
Show SMILES CN=C(N)NCCC[C@H](N)C(O)=O |r,w:1.0|
Show InChI InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1
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1.31E+5n/an/an/an/an/an/an/an/a



The University of Texas



Assay Description
Inhibition assay using DDAH-1 and nNOS.


Biochemistry 48: 8624-35 (2009)


Article DOI: 10.1021/bi9007098
BindingDB Entry DOI: 10.7270/Q29C6W1P
More data for this
Ligand-Target Pair
N(G),N(G)-dimethylarginine dimethylaminohydrolase 1


(Homo sapiens (Human))
BDBM92900
PNG
(CHEMBL1835117 | L-Arginine, 2 | NMMA, 2)
Show SMILES CN=C(N)NCCC[C@H](N)C(O)=O |r,w:1.0|
Show InChI InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1
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2.90E+5n/an/an/an/an/an/an/an/a



The University of Texas



Assay Description
Inhibition assay using DDAH-1 and nNOS.


Biochemistry 48: 8624-35 (2009)


Article DOI: 10.1021/bi9007098
BindingDB Entry DOI: 10.7270/Q29C6W1P
More data for this
Ligand-Target Pair
Acylase


(Pseudomonas aeruginosa (g-Proteobacteria))
BDBM50067884
PNG
(1-BUTANE BORONIC ACID | Borinic acid derivative | ...)
Show SMILES CCCCB(O)O
Show InChI InChI=1S/C4H11BO2/c1-2-3-4-5(6)7/h6-7H,2-4H2,1H3
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5.50E+5n/an/an/an/an/an/a8.0n/a



The University of Texas



Assay Description
Briefly, stock solutions of the colorimetric PvdQ substrate (4-nitrophenyl dodecanoate) were prepared in methanol and stock solutions of each n-alkyl...


Biochemistry 53: 6679-86 (2014)


Article DOI: 10.1021/bi501086s
BindingDB Entry DOI: 10.7270/Q2M907DK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
N(G),N(G)-dimethylarginine dimethylaminohydrolase 1


(Homo sapiens (Human))
BDBM50404858
PNG
(CHEMBL351569)
Show SMILES CCc1nc2ccccc2[nH]1
Show InChI InChI=1S/C9H10N2/c1-2-9-10-7-5-3-4-6-8(7)11-9/h3-6H,2H2,1H3,(H,10,11)
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8.00E+5n/an/an/an/an/an/an/an/a



University of Texas

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant His6-tagged DDAH1 expressed in Escherichia coli BL21(DE3) using Nomega,Nomega-dimethyl-L-arginine as subs...


Bioorg Med Chem 20: 5550-8 (2012)


Article DOI: 10.1016/j.bmc.2012.07.022
BindingDB Entry DOI: 10.7270/Q2416ZBJ
More data for this
Ligand-Target Pair
N(G),N(G)-dimethylarginine dimethylaminohydrolase 1


(Homo sapiens (Human))
BDBM50072297
PNG
((S)-5-Acetimidoylamino-2-amino-pent | (S)-5-Acetim...)
Show SMILES CC(N)=NCCC[C@H](N)C(O)=O |r,w:3.3|
Show InChI InChI=1S/C7H15N3O2/c1-5(8)10-4-2-3-6(9)7(11)12/h6H,2-4,9H2,1H3,(H2,8,10)(H,11,12)/t6-/m0/s1
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9.90E+5n/an/an/an/an/an/an/an/a



The University of Texas



Assay Description
Inhibition assay using DDAH-1 and nNOS.


Biochemistry 48: 8624-35 (2009)


Article DOI: 10.1021/bi9007098
BindingDB Entry DOI: 10.7270/Q29C6W1P
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Rattus norvegicus (rat))
BDBM92903
PNG
(L-Citrulline, 4)
Show SMILES N[C@@H](CCCNC(N)=O)C(O)=O
Show InChI InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
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>1.00E+6n/an/an/an/an/an/an/an/a



The University of Texas



Assay Description
Inhibition assay using DDAH-1 and nNOS.


Biochemistry 48: 8624-35 (2009)


Article DOI: 10.1021/bi9007098
BindingDB Entry DOI: 10.7270/Q29C6W1P
More data for this
Ligand-Target Pair
N(G),N(G)-dimethylarginine dimethylaminohydrolase 1


(Homo sapiens (Human))
BDBM92900
PNG
(CHEMBL1835117 | L-Arginine, 2 | NMMA, 2)
Show SMILES CN=C(N)NCCC[C@H](N)C(O)=O |r,w:1.0|
Show InChI InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1
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1.20E+6n/an/an/an/an/an/an/an/a



The University of Texas



Assay Description
Inhibition assay using DDAH-1 and nNOS.


Biochemistry 48: 8624-35 (2009)


Article DOI: 10.1021/bi9007098
BindingDB Entry DOI: 10.7270/Q29C6W1P
More data for this
Ligand-Target Pair
N(G),N(G)-dimethylarginine dimethylaminohydrolase 1


(Homo sapiens (Human))
BDBM92900
PNG
(CHEMBL1835117 | L-Arginine, 2 | NMMA, 2)
Show SMILES CN=C(N)NCCC[C@H](N)C(O)=O |r,w:1.0|
Show InChI InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1
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1.40E+6n/an/an/an/an/an/an/an/a



The University of Texas



Assay Description
Inhibition assay using DDAH-1 and nNOS.


Biochemistry 48: 8624-35 (2009)


Article DOI: 10.1021/bi9007098
BindingDB Entry DOI: 10.7270/Q29C6W1P
More data for this
Ligand-Target Pair
N(G),N(G)-dimethylarginine dimethylaminohydrolase 1


(Homo sapiens (Human))
BDBM50421231
PNG
(CHEMBL2087646)
Show SMILES NCCSc1nc2ccccc2o1
Show InChI InChI=1S/C9H10N2OS/c10-5-6-13-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5-6,10H2
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1.70E+6n/an/an/an/an/an/an/an/a



University of Texas

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant His6-tagged DDAH1 expressed in Escherichia coli BL21(DE3) using Nomega,Nomega-dimethyl-L-arginine as subs...


Bioorg Med Chem 20: 5550-8 (2012)


Article DOI: 10.1016/j.bmc.2012.07.022
BindingDB Entry DOI: 10.7270/Q2416ZBJ
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Rattus norvegicus (rat))
BDBM92905
PNG
(DDAH Inhibitor, 15)
Show SMILES CCCCCC(N)=NCCC[C@H](N)C(O)=O |r,w:7.7|
Show InChI InChI=1S/C11H23N3O2/c1-2-3-4-7-10(13)14-8-5-6-9(12)11(15)16/h9H,2-8,12H2,1H3,(H2,13,14)(H,15,16)/t9-/m0/s1
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>1.90E+6n/an/an/an/an/an/an/an/a



The University of Texas



Assay Description
Inhibition assay using DDAH-1 and nNOS.


Biochemistry 48: 8624-35 (2009)


Article DOI: 10.1021/bi9007098
BindingDB Entry DOI: 10.7270/Q29C6W1P
More data for this
Ligand-Target Pair
Acylase


(Pseudomonas aeruginosa (g-Proteobacteria))
BDBM152687
PNG
(1-Ethylboronic acid (C2-B(OH)2))
Show SMILES CCB(O)O
Show InChI InChI=1S/C2H7BO2/c1-2-3(4)5/h4-5H,2H2,1H3
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2.00E+6n/an/an/an/an/an/a8.0n/a



The University of Texas



Assay Description
Briefly, stock solutions of the colorimetric PvdQ substrate (4-nitrophenyl dodecanoate) were prepared in methanol and stock solutions of each n-alkyl...


Biochemistry 53: 6679-86 (2014)


Article DOI: 10.1021/bi501086s
BindingDB Entry DOI: 10.7270/Q2M907DK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
N(G),N(G)-dimethylarginine dimethylaminohydrolase 1


(Homo sapiens (Human))
BDBM92903
PNG
(L-Citrulline, 4)
Show SMILES N[C@@H](CCCNC(N)=O)C(O)=O
Show InChI InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
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3.70E+6n/an/an/an/an/an/an/an/a



The University of Texas



Assay Description
Inhibition assay using DDAH-1 and nNOS.


Biochemistry 48: 8624-35 (2009)


Article DOI: 10.1021/bi9007098
BindingDB Entry DOI: 10.7270/Q29C6W1P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acylase


(Pseudomonas aeruginosa (g-Proteobacteria))
BDBM152688
PNG
(1-Propylboronic acid (C3-B(OH)2))
Show SMILES CCCB(O)O
Show InChI InChI=1S/C3H9BO2/c1-2-3-4(5)6/h5-6H,2-3H2,1H3
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4.70E+6n/an/an/an/an/an/a8.0n/a



The University of Texas



Assay Description
Briefly, stock solutions of the colorimetric PvdQ substrate (4-nitrophenyl dodecanoate) were prepared in methanol and stock solutions of each n-alkyl...


Biochemistry 53: 6679-86 (2014)


Article DOI: 10.1021/bi501086s
BindingDB Entry DOI: 10.7270/Q2M907DK
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50289509
PNG
(amino(prop-2-ynylamino)methaniminium)
Show SMILES NC(=[NH2+])NCC#C
Show InChI InChI=1S/C4H7N3/c1-2-3-7-4(5)6/h1H,3H2,(H4,5,6,7)/p+1
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1.20E+7n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition against neuronal nitric oxide synthase (nNOS) from bovine brain was determined


Bioorg Med Chem Lett 7: 1449-1454 (1997)


Article DOI: 10.1016/S0960-894X(97)00241-2
BindingDB Entry DOI: 10.7270/Q2XP75FF
More data for this
Ligand-Target Pair
Metallo-beta-lactamase VIM-2


(Pseudomonas aeruginosa (g-Proteobacteria))
BDBM50240870
PNG
(CHEMBL4068259)
Show SMILES Nc1cccc(c1)-c1cc(nc(c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C13H10N2O4/c14-9-3-1-2-7(4-9)8-5-10(12(16)17)15-11(6-8)13(18)19/h1-6H,14H2,(H,16,17)(H,18,19)
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n/an/a 210n/an/an/an/an/an/a



University of California at San Diego

Curated by ChEMBL


Assay Description
Binding affinity at 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT in rat brain.


J Med Chem 60: 7267-7283 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00407
BindingDB Entry DOI: 10.7270/Q2P27185
More data for this
Ligand-Target Pair
Metallo-beta-lactamase type 2


(Serratia marcescens)
BDBM50240870
PNG
(CHEMBL4068259)
Show SMILES Nc1cccc(c1)-c1cc(nc(c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C13H10N2O4/c14-9-3-1-2-7(4-9)8-5-10(12(16)17)15-11(6-8)13(18)19/h1-6H,14H2,(H,16,17)(H,18,19)
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n/an/a 240n/an/an/an/an/an/a



University of California at San Diego

Curated by ChEMBL


Assay Description
Inhibition of Serratia marcescens IMP1 expressed in Escherichia coli BL21(DE3) using chromacef as substrate preincubated for 10 mins followed by subs...


J Med Chem 60: 7267-7283 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00407
BindingDB Entry DOI: 10.7270/Q2P27185
More data for this
Ligand-Target Pair
Metallo-beta-lactamase VIM-2


(Pseudomonas aeruginosa (g-Proteobacteria))
BDBM26116
PNG
(CHEMBL284104 | Dipicolinate | pyridine carboxylate...)
Show SMILES OC(=O)c1cccc(n1)C(O)=O
Show InChI InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)
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n/an/a 1.66E+3n/an/an/an/an/an/a



University of California at San Diego

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa VIM2 expressed in Escherichia coli BL21(DE3) using chromacef as substrate preincubated for 10 mins followed by s...


J Med Chem 60: 7267-7283 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00407
BindingDB Entry DOI: 10.7270/Q2P27185
More data for this
Ligand-Target Pair
Metallo-beta-lactamase type 2


(Serratia marcescens)
BDBM26116
PNG
(CHEMBL284104 | Dipicolinate | pyridine carboxylate...)
Show SMILES OC(=O)c1cccc(n1)C(O)=O
Show InChI InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)
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n/an/a 3.03E+3n/an/an/an/an/an/a



University of California at San Diego

Curated by ChEMBL


Assay Description
Binding affinity at 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT in rat brain.


J Med Chem 60: 7267-7283 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00407
BindingDB Entry DOI: 10.7270/Q2P27185
More data for this
Ligand-Target Pair
N(G),N(G)-dimethylarginine dimethylaminohydrolase 1


(Homo sapiens (Human))
BDBM50242405
PNG
((2S)-2-amino-4-sulfanylbutanoic acid | CHEMBL46966...)
Show SMILES N[C@@H](CCS)C(O)=O |r|
Show InChI InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1
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n/an/a 6.40E+5n/an/an/an/an/an/a



University of Texas

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DDAH1


J Biol Chem 282: 34684-92 (2007)


Article DOI: 10.1074/jbc.M707231200
BindingDB Entry DOI: 10.7270/Q2F47NZ3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
N(G),N(G)-dimethylarginine dimethylaminohydrolase 1


(Homo sapiens (Human))
BDBM50404858
PNG
(CHEMBL351569)
Show SMILES CCc1nc2ccccc2[nH]1
Show InChI InChI=1S/C9H10N2/c1-2-9-10-7-5-3-4-6-8(7)11-9/h3-6H,2H2,1H3,(H,10,11)
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n/an/a 1.40E+6n/an/an/an/an/an/a



University of Texas

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His6-tagged DDAH1 expressed in Escherichia coli BL21(DE3) using Nomega,Nomega-dimethyl-L-arginine as substrate after ...


Bioorg Med Chem 20: 5550-8 (2012)


Article DOI: 10.1016/j.bmc.2012.07.022
BindingDB Entry DOI: 10.7270/Q2416ZBJ
More data for this
Ligand-Target Pair
N(G),N(G)-dimethylarginine dimethylaminohydrolase 1


(Homo sapiens (Human))
BDBM50421231
PNG
(CHEMBL2087646)
Show SMILES NCCSc1nc2ccccc2o1
Show InChI InChI=1S/C9H10N2OS/c10-5-6-13-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5-6,10H2
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n/an/a 2.70E+6n/an/an/an/an/an/a



University of Texas

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His6-tagged DDAH1 expressed in Escherichia coli BL21(DE3) using Nomega,Nomega-dimethyl-L-arginine as substrate after ...


Bioorg Med Chem 20: 5550-8 (2012)


Article DOI: 10.1016/j.bmc.2012.07.022
BindingDB Entry DOI: 10.7270/Q2416ZBJ
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM92900
PNG
(CHEMBL1835117 | L-Arginine, 2 | NMMA, 2)
Show SMILES CN=C(N)NCCC[C@H](N)C(O)=O |r,w:1.0|
Show InChI InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1
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n/an/an/an/an/an/an/an/an/a



The University of Texas



Assay Description
Inhibition assay using DDAH-1 and nNOS.


Biochemistry 48: 8624-35 (2009)


Article DOI: 10.1021/bi9007098
BindingDB Entry DOI: 10.7270/Q29C6W1P
More data for this
Ligand-Target Pair
N(G),N(G)-dimethylarginine dimethylaminohydrolase 1


(Homo sapiens (Human))
BDBM50138983
PNG
((S)-2-Amino-5-(2-methyl-isothioureido)-pentanoic a...)
Show SMILES CSC(N)=NCCC[C@H](N)C(O)=O |r,w:4.4|
Show InChI InChI=1S/C7H15N3O2S/c1-13-7(9)10-4-2-3-5(8)6(11)12/h5H,2-4,8H2,1H3,(H2,9,10)(H,11,12)/t5-/m0/s1
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n/an/an/an/an/an/an/an/an/a



The University of Texas



Assay Description
Inhibition assay using DDAH-1 and nNOS.


Biochemistry 48: 8624-35 (2009)


Article DOI: 10.1021/bi9007098
BindingDB Entry DOI: 10.7270/Q29C6W1P
More data for this
Ligand-Target Pair
N(G),N(G)-dimethylarginine dimethylaminohydrolase 1


(Homo sapiens (Human))
BDBM92901
PNG
(ADMA, 3)
Show SMILES CN(C)C(N)=NCCC[C@H](N)C(O)=O |r,w:5.5|
Show InChI InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1
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n/an/an/an/an/an/an/an/an/a



The University of Texas



Assay Description
Inhibition assay using DDAH-1 and nNOS.


Biochemistry 48: 8624-35 (2009)


Article DOI: 10.1021/bi9007098
BindingDB Entry DOI: 10.7270/Q29C6W1P
More data for this
Ligand-Target Pair
N(G),N(G)-dimethylarginine dimethylaminohydrolase 1


(Homo sapiens (Human))
BDBM92900
PNG
(CHEMBL1835117 | L-Arginine, 2 | NMMA, 2)
Show SMILES CN=C(N)NCCC[C@H](N)C(O)=O |r,w:1.0|
Show InChI InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1
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n/an/an/an/an/an/an/an/an/a



The University of Texas



Assay Description
Inhibition assay using DDAH-1 and nNOS.


Biochemistry 48: 8624-35 (2009)


Article DOI: 10.1021/bi9007098
BindingDB Entry DOI: 10.7270/Q29C6W1P
More data for this
Ligand-Target Pair