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6 similar compounds to monomer 50115162

Compile data set for download or QSAR
Wt: 242.2
BDBM50081594
Wt: 372.8
BDBM50115131
Wt: 340.4
BDBM50115140
Wt: 310.3
BDBM50115151
Wt: 332.8
BDBM50115159
Wt: 326.4
BDBM50170718

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 15 hits for monomerid = 50081594,50115131,50115140,50115151,50115159,50170718   
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
Nitric-oxide synthase, endothelial


(Sus scrofa)
BDBM50081594
PNG
(6-Phenyl-5,6,7,8-tetrahydro-pteridine-2,4-diamine ...)
Show SMILES Nc1nc(N)c2NC(CNc2n1)c1ccccc1
Show InChI InChI=1/C12H14N6/c13-10-9-11(18-12(14)17-10)15-6-8(16-9)7-4-2-1-3-5-7/h1-5,8,16H,6H2,(H5,13,14,15,17,18)
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n/an/a 6.00E+3n/an/an/an/an/an/a



Julius-Maximilians University Würzburg

Curated by ChEMBL


Assay Description
Inhibitory activity against Nitric oxide synthase (derived from porcine brain cerebellum)


J Med Chem 42: 4108-21 (1999)


Article DOI: 10.1021/jm981129a
BindingDB Entry DOI: 10.7270/Q27H1HSV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50115131
PNG
(6-(4-Chloro-phenyl)-N*4*-cyclohexylmethyl-5,6,7,8-...)
Show SMILES Nc1nc(NCC2CCCCC2)c2NC(CNc2n1)c1ccc(Cl)cc1
Show InChI InChI=1/C19H25ClN6/c20-14-8-6-13(7-9-14)15-11-23-18-16(24-15)17(25-19(21)26-18)22-10-12-4-2-1-3-5-12/h6-9,12,15,24H,1-5,10-11H2,(H4,21,22,23,25,26)
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n/an/a 2.14E+5n/an/an/an/an/an/a



Sanofi-Aventis

Curated by ChEMBL


Assay Description
Inhibitory activity against human Nitric oxide synthase-II with 2 uM H4Bip for 30 min


J Med Chem 48: 4783-92 (2005)


Article DOI: 10.1021/jm050007x
BindingDB Entry DOI: 10.7270/Q28W3CTH
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50115140
PNG
(6-(4-Methoxy-phenyl)-4-piperidin-1-yl-5,6,7,8-tetr...)
Show SMILES COc1ccc(cc1)C1CNc2nc(N)nc(N3CCCCC3)c2N1
Show InChI InChI=1/C18H24N6O/c1-25-13-7-5-12(6-8-13)14-11-20-16-15(21-14)17(23-18(19)22-16)24-9-3-2-4-10-24/h5-8,14,21H,2-4,9-11H2,1H3,(H3,19,20,22,23)
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n/an/a 4.20E+4n/an/an/an/an/an/a



Aventis Pharma

Curated by ChEMBL


Assay Description
Inhibitory activity against human neuronal nitric oxide synthase (NOS-I)


J Med Chem 45: 2923-41 (2002)


Article DOI: 10.1021/jm020074g
BindingDB Entry DOI: 10.7270/Q2571BBK
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50115151
PNG
(6-Phenyl-4-piperidin-1-yl-5,6,7,8-tetrahydro-pteri...)
Show SMILES Nc1nc2NCC(Nc2c(n1)N1CCCCC1)c1ccccc1
Show InChI InChI=1/C17H22N6/c18-17-21-15-14(16(22-17)23-9-5-2-6-10-23)20-13(11-19-15)12-7-3-1-4-8-12/h1,3-4,7-8,13,20H,2,5-6,9-11H2,(H3,18,19,21,22)
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n/an/a 6.00E+3n/an/an/an/an/an/a



Aventis Pharma

Curated by ChEMBL


Assay Description
Inhibitory activity against human neuronal nitric oxide synthase (NOS-I)


J Med Chem 45: 2923-41 (2002)


Article DOI: 10.1021/jm020074g
BindingDB Entry DOI: 10.7270/Q2571BBK
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50081594
PNG
(6-Phenyl-5,6,7,8-tetrahydro-pteridine-2,4-diamine ...)
Show SMILES Nc1nc(N)c2NC(CNc2n1)c1ccccc1
Show InChI InChI=1/C12H14N6/c13-10-9-11(18-12(14)17-10)15-6-8(16-9)7-4-2-1-3-5-7/h1-5,8,16H,6H2,(H5,13,14,15,17,18)
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n/an/a 6.00E+3n/an/an/an/an/an/a



Aventis Pharma

Curated by ChEMBL


Assay Description
Inhibitory activity against human neuronal nitric oxide synthase (NOS-I)


J Med Chem 45: 2923-41 (2002)


Article DOI: 10.1021/jm020074g
BindingDB Entry DOI: 10.7270/Q2571BBK
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50115159
PNG
(6-(4-Chloro-phenyl)-N*4*,N*4*-diethyl-5,6,7,8-tetr...)
Show SMILES CCN(CC)c1nc(N)nc2NCC(Nc12)c1ccc(Cl)cc1
Show InChI InChI=1/C16H21ClN6/c1-3-23(4-2)15-13-14(21-16(18)22-15)19-9-12(20-13)10-5-7-11(17)8-6-10/h5-8,12,20H,3-4,9H2,1-2H3,(H3,18,19,21,22)
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n/an/a 8.00E+3n/an/an/an/an/an/a



Aventis Pharma

Curated by ChEMBL


Assay Description
Inhibitory activity against human neuronal nitric oxide synthase (NOS-I)


J Med Chem 45: 2923-41 (2002)


Article DOI: 10.1021/jm020074g
BindingDB Entry DOI: 10.7270/Q2571BBK
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Homo sapiens (Human))
BDBM50115131
PNG
(6-(4-Chloro-phenyl)-N*4*-cyclohexylmethyl-5,6,7,8-...)
Show SMILES Nc1nc(NCC2CCCCC2)c2NC(CNc2n1)c1ccc(Cl)cc1
Show InChI InChI=1/C19H25ClN6/c20-14-8-6-13(7-9-14)15-11-23-18-16(24-15)17(25-19(21)26-18)22-10-12-4-2-1-3-5-12/h6-9,12,15,24H,1-5,10-11H2,(H4,21,22,23,25,26)
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n/an/a 3.17E+4n/an/an/an/an/an/a



Sanofi-Aventis

Curated by ChEMBL


Assay Description
Inhibitory activity against human Nitric oxide synthase-III with 2 uM H4Bip for 30 min


J Med Chem 48: 4783-92 (2005)


Article DOI: 10.1021/jm050007x
BindingDB Entry DOI: 10.7270/Q28W3CTH
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50170718
PNG
(6-Phenyl-N*4*,N*4*-dipropyl-5,6,7,8-tetrahydro-pte...)
Show SMILES CCCN(CCC)c1nc(N)nc2NCC(Nc12)c1ccccc1
Show InChI InChI=1/C18H26N6/c1-3-10-24(11-4-2)17-15-16(22-18(19)23-17)20-12-14(21-15)13-8-6-5-7-9-13/h5-9,14,21H,3-4,10-12H2,1-2H3,(H3,19,20,22,23)
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n/an/a 2.30E+5n/an/an/an/an/an/a



Sanofi-Aventis

Curated by ChEMBL


Assay Description
Inhibitory activity against human Nitric oxide synthase-II with 2 uM H4Bip for 30 min


J Med Chem 48: 4783-92 (2005)


Article DOI: 10.1021/jm050007x
BindingDB Entry DOI: 10.7270/Q28W3CTH
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50115159
PNG
(6-(4-Chloro-phenyl)-N*4*,N*4*-diethyl-5,6,7,8-tetr...)
Show SMILES CCN(CC)c1nc(N)nc2NCC(Nc12)c1ccc(Cl)cc1
Show InChI InChI=1/C16H21ClN6/c1-3-23(4-2)15-13-14(21-16(18)22-15)19-9-12(20-13)10-5-7-11(17)8-6-10/h5-8,12,20H,3-4,9H2,1-2H3,(H3,18,19,21,22)
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n/an/a 3.07E+5n/an/an/an/an/an/a



Sanofi-Aventis

Curated by ChEMBL


Assay Description
Inhibitory activity against human Nitric oxide synthase-II with 2 uM H4Bip for 30 min


J Med Chem 48: 4783-92 (2005)


Article DOI: 10.1021/jm050007x
BindingDB Entry DOI: 10.7270/Q28W3CTH
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50170718
PNG
(6-Phenyl-N*4*,N*4*-dipropyl-5,6,7,8-tetrahydro-pte...)
Show SMILES CCCN(CCC)c1nc(N)nc2NCC(Nc12)c1ccccc1
Show InChI InChI=1/C18H26N6/c1-3-10-24(11-4-2)17-15-16(22-18(19)23-17)20-12-14(21-15)13-8-6-5-7-9-13/h5-9,14,21H,3-4,10-12H2,1-2H3,(H3,19,20,22,23)
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n/an/a 1.57E+4n/an/an/an/an/an/a



Sanofi-Aventis

Curated by ChEMBL


Assay Description
Inhibitory activity against human Nitric oxide synthase-I with 2 uM H4Bip for 30 min


J Med Chem 48: 4783-92 (2005)


Article DOI: 10.1021/jm050007x
BindingDB Entry DOI: 10.7270/Q28W3CTH
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Homo sapiens (Human))
BDBM50115159
PNG
(6-(4-Chloro-phenyl)-N*4*,N*4*-diethyl-5,6,7,8-tetr...)
Show SMILES CCN(CC)c1nc(N)nc2NCC(Nc12)c1ccc(Cl)cc1
Show InChI InChI=1/C16H21ClN6/c1-3-23(4-2)15-13-14(21-16(18)22-15)19-9-12(20-13)10-5-7-11(17)8-6-10/h5-8,12,20H,3-4,9H2,1-2H3,(H3,18,19,21,22)
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n/an/a 5.67E+4n/an/an/an/an/an/a



Sanofi-Aventis

Curated by ChEMBL


Assay Description
Inhibitory activity against human Nitric oxide synthase-III with 2 uM H4Bip for 30 min


J Med Chem 48: 4783-92 (2005)


Article DOI: 10.1021/jm050007x
BindingDB Entry DOI: 10.7270/Q28W3CTH
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Homo sapiens (Human))
BDBM50170718
PNG
(6-Phenyl-N*4*,N*4*-dipropyl-5,6,7,8-tetrahydro-pte...)
Show SMILES CCCN(CCC)c1nc(N)nc2NCC(Nc12)c1ccccc1
Show InChI InChI=1/C18H26N6/c1-3-10-24(11-4-2)17-15-16(22-18(19)23-17)20-12-14(21-15)13-8-6-5-7-9-13/h5-9,14,21H,3-4,10-12H2,1-2H3,(H3,19,20,22,23)
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n/an/a 4.81E+4n/an/an/an/an/an/a



Sanofi-Aventis

Curated by ChEMBL


Assay Description
Inhibitory activity against human Nitric oxide synthase-III with 2 uM H4Bip for 30 min


J Med Chem 48: 4783-92 (2005)


Article DOI: 10.1021/jm050007x
BindingDB Entry DOI: 10.7270/Q28W3CTH
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50115159
PNG
(6-(4-Chloro-phenyl)-N*4*,N*4*-diethyl-5,6,7,8-tetr...)
Show SMILES CCN(CC)c1nc(N)nc2NCC(Nc12)c1ccc(Cl)cc1
Show InChI InChI=1/C16H21ClN6/c1-3-23(4-2)15-13-14(21-16(18)22-15)19-9-12(20-13)10-5-7-11(17)8-6-10/h5-8,12,20H,3-4,9H2,1-2H3,(H3,18,19,21,22)
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n/an/a 1.40E+4n/an/an/an/an/an/a



Sanofi-Aventis

Curated by ChEMBL


Assay Description
Inhibitory activity against human Nitric oxide synthase-I with 2 uM H4Bip for 30 min


J Med Chem 48: 4783-92 (2005)


Article DOI: 10.1021/jm050007x
BindingDB Entry DOI: 10.7270/Q28W3CTH
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50115131
PNG
(6-(4-Chloro-phenyl)-N*4*-cyclohexylmethyl-5,6,7,8-...)
Show SMILES Nc1nc(NCC2CCCCC2)c2NC(CNc2n1)c1ccc(Cl)cc1
Show InChI InChI=1/C19H25ClN6/c20-14-8-6-13(7-9-14)15-11-23-18-16(24-15)17(25-19(21)26-18)22-10-12-4-2-1-3-5-12/h6-9,12,15,24H,1-5,10-11H2,(H4,21,22,23,25,26)
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n/an/a 3.68E+3n/an/an/an/an/an/a



Sanofi-Aventis

Curated by ChEMBL


Assay Description
Inhibitory activity against human Nitric oxide synthase-I with 2 uM H4Bip for 30 min


J Med Chem 48: 4783-92 (2005)


Article DOI: 10.1021/jm050007x
BindingDB Entry DOI: 10.7270/Q28W3CTH
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50115131
PNG
(6-(4-Chloro-phenyl)-N*4*-cyclohexylmethyl-5,6,7,8-...)
Show SMILES Nc1nc(NCC2CCCCC2)c2NC(CNc2n1)c1ccc(Cl)cc1
Show InChI InChI=1/C19H25ClN6/c20-14-8-6-13(7-9-14)15-11-23-18-16(24-15)17(25-19(21)26-18)22-10-12-4-2-1-3-5-12/h6-9,12,15,24H,1-5,10-11H2,(H4,21,22,23,25,26)
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n/an/a 5.00E+3n/an/an/an/an/an/a



Aventis Pharma

Curated by ChEMBL


Assay Description
Inhibitory activity against human neuronal nitric oxide synthase (NOS-I)


J Med Chem 45: 2923-41 (2002)


Article DOI: 10.1021/jm020074g
BindingDB Entry DOI: 10.7270/Q2571BBK
More data for this
Ligand-Target Pair