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Compile Data Set for Download or QSAR

Found 113 hits with Last Name = 'yamani' and Initial = 'a'   
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
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50117542
PNG
(2-Amino-4-[1-(hydroxycarbamoylmethyl-carbamoyl)-3-...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(=O)NO
Show InChI InChI=1S/C13H24N4O6/c1-7(2)5-9(12(20)15-6-11(19)17-23)16-10(18)4-3-8(14)13(21)22/h7-9,23H,3-6,14H2,1-2H3,(H,15,20)(H,16,18)(H,17,19)(H,21,22)/t8-,9-/m0/s1
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2.50E+3n/an/an/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL




Bioorg Med Chem Lett 12: 2553-6 (2002)


BindingDB Entry DOI: 10.7270/Q2057F8Z
More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50118638
PNG
(2-[(S)-2-((S)-4-Amino-4-carboxy-butyrylamino)-4-me...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C17H32N6O6/c1-9(2)8-12(22-13(24)6-5-10(18)15(26)27)14(25)23-11(16(28)29)4-3-7-21-17(19)20/h9-12H,3-8,18H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)(H,28,29)(H4,19,20,21)/t10-,11-,12-/m0/s1
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6.40E+3n/an/an/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound was tested against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata


Bioorg Med Chem Lett 12: 2703-5 (2002)


BindingDB Entry DOI: 10.7270/Q2MS3S34
More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50118640
PNG
((S)-2-Amino-4-[1-((S)-(S)-2-amino-1-carboxy-ethylc...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)N[C@@H](CN)C(O)=O
Show InChI InChI=1S/C14H26N4O6/c1-7(2)5-9(12(20)18-10(6-15)14(23)24)17-11(19)4-3-8(16)13(21)22/h7-10H,3-6,15-16H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)(H,23,24)/t8-,9-,10-/m0/s1
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7.20E+3n/an/an/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
In vitro binding affinity for Histamine H3 receptor


Bioorg Med Chem Lett 12: 2703-5 (2002)


BindingDB Entry DOI: 10.7270/Q2MS3S34
More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50118642
PNG
(5-Amino-2-[(S)-2-((S)-4-amino-4-carboxy-butyrylami...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)N[C@@H](CCCN)C(O)=O
Show InChI InChI=1S/C16H30N4O6/c1-9(2)8-12(19-13(21)6-5-10(18)15(23)24)14(22)20-11(16(25)26)4-3-7-17/h9-12H,3-8,17-18H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/t10-,11-,12-/m0/s1
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1.00E+4n/an/an/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL




Bioorg Med Chem Lett 12: 2703-5 (2002)


BindingDB Entry DOI: 10.7270/Q2MS3S34
More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50118643
PNG
((S)-2-Amino-4-[1-((S)-(S)-3-amino-1-carboxy-propyl...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)N[C@@H](CCN)C(O)=O
Show InChI InChI=1S/C15H28N4O6/c1-8(2)7-11(13(21)19-10(5-6-16)15(24)25)18-12(20)4-3-9(17)14(22)23/h8-11H,3-7,16-17H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)/t9-,10-,11-/m0/s1
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1.04E+4n/an/an/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL




Bioorg Med Chem Lett 12: 2703-5 (2002)


BindingDB Entry DOI: 10.7270/Q2MS3S34
More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50118644
PNG
((S)-2-Amino-4-[1-((S)-(S)-1-carboxy-2-hydroxy-ethy...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)N[C@@H](CO)C(O)=O
Show InChI InChI=1S/C14H25N3O7/c1-7(2)5-9(12(20)17-10(6-18)14(23)24)16-11(19)4-3-8(15)13(21)22/h7-10,18H,3-6,15H2,1-2H3,(H,16,19)(H,17,20)(H,21,22)(H,23,24)/t8-,9-,10-/m0/s1
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1.40E+4n/an/an/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound was tested against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata


Bioorg Med Chem Lett 12: 2703-5 (2002)


BindingDB Entry DOI: 10.7270/Q2MS3S34
More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50118638
PNG
(2-[(S)-2-((S)-4-Amino-4-carboxy-butyrylamino)-4-me...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C17H32N6O6/c1-9(2)8-12(22-13(24)6-5-10(18)15(26)27)14(25)23-11(16(28)29)4-3-7-21-17(19)20/h9-12H,3-8,18H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)(H,28,29)(H4,19,20,21)/t10-,11-,12-/m0/s1
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1.70E+4n/an/an/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound was tested against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata


Bioorg Med Chem Lett 12: 2703-5 (2002)


BindingDB Entry DOI: 10.7270/Q2MS3S34
More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50117544
PNG
(2-amino-4-(1-dihydroxyboronylmethylcarbamoyl-3-met...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCB(O)O
Show InChI InChI=1S/C12H24BN3O6/c1-7(2)5-9(11(18)15-6-13(21)22)16-10(17)4-3-8(14)12(19)20/h7-9,21-22H,3-6,14H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t8-,9-/m0/s1
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1.80E+4n/an/an/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Inhibition constant of the compound was evaluated against enzyme Glutathionylspermidine Synthetase wild-type enzyme


Bioorg Med Chem Lett 12: 2553-6 (2002)


BindingDB Entry DOI: 10.7270/Q2057F8Z
More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50118640
PNG
((S)-2-Amino-4-[1-((S)-(S)-2-amino-1-carboxy-ethylc...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)N[C@@H](CN)C(O)=O
Show InChI InChI=1S/C14H26N4O6/c1-7(2)5-9(12(20)18-10(6-15)14(23)24)17-11(19)4-3-8(16)13(21)22/h7-10H,3-6,15-16H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)(H,23,24)/t8-,9-,10-/m0/s1
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2.10E+4n/an/an/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound was tested against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata


Bioorg Med Chem Lett 12: 2703-5 (2002)


BindingDB Entry DOI: 10.7270/Q2MS3S34
More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50118643
PNG
((S)-2-Amino-4-[1-((S)-(S)-3-amino-1-carboxy-propyl...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)N[C@@H](CCN)C(O)=O
Show InChI InChI=1S/C15H28N4O6/c1-8(2)7-11(13(21)19-10(5-6-16)15(24)25)18-12(20)4-3-9(17)14(22)23/h8-11H,3-7,16-17H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)/t9-,10-,11-/m0/s1
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2.40E+4n/an/an/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL




Bioorg Med Chem Lett 12: 2703-5 (2002)


BindingDB Entry DOI: 10.7270/Q2MS3S34
More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50118644
PNG
((S)-2-Amino-4-[1-((S)-(S)-1-carboxy-2-hydroxy-ethy...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)N[C@@H](CO)C(O)=O
Show InChI InChI=1S/C14H25N3O7/c1-7(2)5-9(12(20)17-10(6-18)14(23)24)16-11(19)4-3-8(15)13(21)22/h7-10,18H,3-6,15H2,1-2H3,(H,16,19)(H,17,20)(H,21,22)(H,23,24)/t8-,9-,10-/m0/s1
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2.50E+4n/an/an/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound was tested against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata


Bioorg Med Chem Lett 12: 2703-5 (2002)


BindingDB Entry DOI: 10.7270/Q2MS3S34
More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50118641
PNG
(6-Amino-2-[(S)-2-((S)-4-amino-4-carboxy-butyrylami...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C17H32N4O6/c1-10(2)9-13(20-14(22)7-6-11(19)16(24)25)15(23)21-12(17(26)27)5-3-4-8-18/h10-13H,3-9,18-19H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)(H,26,27)/t11-,12-,13-/m0/s1
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2.70E+4n/an/an/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL




Bioorg Med Chem Lett 12: 2703-5 (2002)


BindingDB Entry DOI: 10.7270/Q2MS3S34
More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50118639
PNG
(6-(4-Amino-butylamino)-2-[(S)-2-((S)-4-amino-4-car...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)N[C@@H](CCCCNCCCCN)C(O)=O
Show InChI InChI=1S/C21H41N5O6/c1-14(2)13-17(25-18(27)9-8-15(23)20(29)30)19(28)26-16(21(31)32)7-3-5-11-24-12-6-4-10-22/h14-17,24H,3-13,22-23H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)(H,31,32)/t15-,16-,17-/m0/s1
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3.20E+4n/an/an/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound was tested against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata


Bioorg Med Chem Lett 12: 2703-5 (2002)


BindingDB Entry DOI: 10.7270/Q2MS3S34
More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50118645
PNG
(2-[(S)-2-((S)-4-Amino-4-carboxy-butyrylamino)-4-me...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)N[C@@H](CCCCNCCCN)C(O)=O
Show InChI InChI=1S/C20H39N5O6/c1-13(2)12-16(24-17(26)8-7-14(22)19(28)29)18(27)25-15(20(30)31)6-3-4-10-23-11-5-9-21/h13-16,23H,3-12,21-22H2,1-2H3,(H,24,26)(H,25,27)(H,28,29)(H,30,31)/t14-,15-,16-/m0/s1
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3.30E+4n/an/an/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Tested against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata


Bioorg Med Chem Lett 12: 2703-5 (2002)


BindingDB Entry DOI: 10.7270/Q2MS3S34
More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50118642
PNG
(5-Amino-2-[(S)-2-((S)-4-amino-4-carboxy-butyrylami...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)N[C@@H](CCCN)C(O)=O
Show InChI InChI=1S/C16H30N4O6/c1-9(2)8-12(19-13(21)6-5-10(18)15(23)24)14(22)20-11(16(25)26)4-3-7-17/h9-12H,3-8,17-18H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/t10-,11-,12-/m0/s1
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3.90E+4n/an/an/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL




Bioorg Med Chem Lett 12: 2703-5 (2002)


BindingDB Entry DOI: 10.7270/Q2MS3S34
More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50118641
PNG
(6-Amino-2-[(S)-2-((S)-4-amino-4-carboxy-butyrylami...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C17H32N4O6/c1-10(2)9-13(20-14(22)7-6-11(19)16(24)25)15(23)21-12(17(26)27)5-3-4-8-18/h10-13H,3-9,18-19H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)(H,26,27)/t11-,12-,13-/m0/s1
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4.80E+4n/an/an/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL




Bioorg Med Chem Lett 12: 2703-5 (2002)


BindingDB Entry DOI: 10.7270/Q2MS3S34
More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50118645
PNG
(2-[(S)-2-((S)-4-Amino-4-carboxy-butyrylamino)-4-me...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)N[C@@H](CCCCNCCCN)C(O)=O
Show InChI InChI=1S/C20H39N5O6/c1-13(2)12-16(24-17(26)8-7-14(22)19(28)29)18(27)25-15(20(30)31)6-3-4-10-23-11-5-9-21/h13-16,23H,3-12,21-22H2,1-2H3,(H,24,26)(H,25,27)(H,28,29)(H,30,31)/t14-,15-,16-/m0/s1
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5.90E+4n/an/an/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL




Bioorg Med Chem Lett 12: 2703-5 (2002)


BindingDB Entry DOI: 10.7270/Q2MS3S34
More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50117547
PNG
(2-Amino-4-[3-methyl-1-(phosphonomethyl-carbamoyl)-...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCP(O)(O)=O
Show InChI InChI=1S/C12H24N3O7P/c1-7(2)5-9(11(17)14-6-23(20,21)22)15-10(16)4-3-8(13)12(18)19/h7-9H,3-6,13H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)(H2,20,21,22)/t8-,9-/m0/s1
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6.00E+4n/an/an/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Inhibition constant of the compound was evaluated against enzyme Glutathionylspermidine Synthetase wild-type enzyme


Bioorg Med Chem Lett 12: 2553-6 (2002)


BindingDB Entry DOI: 10.7270/Q2057F8Z
More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50117544
PNG
(2-amino-4-(1-dihydroxyboronylmethylcarbamoyl-3-met...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCB(O)O
Show InChI InChI=1S/C12H24BN3O6/c1-7(2)5-9(11(18)15-6-13(21)22)16-10(17)4-3-8(14)12(19)20/h7-9,21-22H,3-6,14H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t8-,9-/m0/s1
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8.10E+4n/an/an/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Concentration of the compound required for the inhibition of enzyme Glutathionylspermidine Synthetase wild-type enzyme


Bioorg Med Chem Lett 12: 2553-6 (2002)


BindingDB Entry DOI: 10.7270/Q2057F8Z
More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50118639
PNG
(6-(4-Amino-butylamino)-2-[(S)-2-((S)-4-amino-4-car...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)N[C@@H](CCCCNCCCCN)C(O)=O
Show InChI InChI=1S/C21H41N5O6/c1-14(2)13-17(25-18(27)9-8-15(23)20(29)30)19(28)26-16(21(31)32)7-3-5-11-24-12-6-4-10-22/h14-17,24H,3-13,22-23H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)(H,31,32)/t15-,16-,17-/m0/s1
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8.60E+4n/an/an/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound was tested against glutathionylspermidine synthetase (GspS) in Crithidia fasciculata


Bioorg Med Chem Lett 12: 2703-5 (2002)


BindingDB Entry DOI: 10.7270/Q2MS3S34
More data for this
Ligand-Target Pair
Glutathionylspermidine synthase


(Crithidia fasciculata)
BDBM50117546
PNG
(2-Amino-4-[1-(carbamoylmethyl-carbamoyl)-3-methyl-...)
Show SMILES CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(N)=O
Show InChI InChI=1S/C13H24N4O5/c1-7(2)5-9(12(20)16-6-10(15)18)17-11(19)4-3-8(14)13(21)22/h7-9H,3-6,14H2,1-2H3,(H2,15,18)(H,16,20)(H,17,19)(H,21,22)/t8-,9-/m0/s1
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n/an/a 0n/an/an/an/an/an/a



University of Antwerp (UIA)

Curated by ChEMBL


Assay Description
Inhibitory activity against amidase free Glutathionylspermidine Synthetase mutant (C79A)


Bioorg Med Chem Lett 12: 2553-6 (2002)


BindingDB Entry DOI: 10.7270/Q2057F8Z
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 2


(Homo sapiens (Human))
BDBM342461
PNG
(US9776988, Example 21)
Show SMILES COc1cc(CCc2cc(n[nH]2)-c2nc3ccc(cc3[nH]2)N2CCN(CC2)C(=O)N2CCOCC2)cc(OC)c1
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n/an/a 0.950n/an/an/an/an/an/a



Celon Pharma S.A.

US Patent




US Patent US9776988 (2017)


BindingDB Entry DOI: 10.7270/Q27946S6
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 2


(Homo sapiens (Human))
BDBM342487
PNG
(US9776988, Example 3)
Show SMILES COc1cc(CCc2cc(n[nH]2)-c2nc3ccc(cc3[nH]2)C(=O)NC2CCOCC2)cc(OC)c1
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Celon Pharma S.A.

US Patent




US Patent US9776988 (2017)


BindingDB Entry DOI: 10.7270/Q27946S6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50182869
PNG
(CHEMBL439521 | N-((S)-2-amino-3-((S)-1-((S)-1-((2S...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[nH]1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cc(cc(c1)-c1nnn[nH]1)-c1nnn[nH]1
Show InChI InChI=1S/C34H44N18O6/c1-16(2)10-24(39-32(56)25(17(3)4)40-30(54)22(35)15-36-34(58)29-45-51-52-46-29)31(55)38-23(11-18-8-6-5-7-9-18)26(53)33(57)37-21-13-19(27-41-47-48-42-27)12-20(14-21)28-43-49-50-44-28/h5-9,12-14,16-17,22-26,53H,10-11,15,35H2,1-4H3,(H,36,58)(H,37,57)(H,38,55)(H,39,56)(H,40,54)(H,41,42,47,48)(H,43,44,49,50)(H,45,46,51,52)/t22-,23-,24-,25-,26+/m0/s1
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Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 18: 1649-53 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.058
BindingDB Entry DOI: 10.7270/Q2PV6M6V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50182869
PNG
(CHEMBL439521 | N-((S)-2-amino-3-((S)-1-((S)-1-((2S...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[nH]1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cc(cc(c1)-c1nnn[nH]1)-c1nnn[nH]1
Show InChI InChI=1S/C34H44N18O6/c1-16(2)10-24(39-32(56)25(17(3)4)40-30(54)22(35)15-36-34(58)29-45-51-52-46-29)31(55)38-23(11-18-8-6-5-7-9-18)26(53)33(57)37-21-13-19(27-41-47-48-42-27)12-20(14-21)28-43-49-50-44-28/h5-9,12-14,16-17,22-26,53H,10-11,15,35H2,1-4H3,(H,36,58)(H,37,57)(H,38,55)(H,39,56)(H,40,54)(H,41,42,47,48)(H,43,44,49,50)(H,45,46,51,52)/t22-,23-,24-,25-,26+/m0/s1
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Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 by FRET assay


Bioorg Med Chem Lett 18: 1643-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.056
BindingDB Entry DOI: 10.7270/Q2J38S96
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 2


(Homo sapiens (Human))
BDBM342463
PNG
(US9776988, Example 27)
Show SMILES COc1cc(CCc2cc(n[nH]2)-c2nc3ccc(cc3[nH]2)-c2ccn(CCN3CCOCC3)n2)cc(OC)c1
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n/an/a 1.26n/an/an/an/an/an/a



Celon Pharma S.A.

US Patent




US Patent US9776988 (2017)


BindingDB Entry DOI: 10.7270/Q27946S6
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 2


(Homo sapiens (Human))
BDBM342456
PNG
(US9776988, Example 14)
Show SMILES COc1cc(CCc2cc(n[nH]2)-c2nc3cc(CN4CCN(CCN5CCOCC5)CC4)ccc3[nH]2)cc(OC)c1
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Celon Pharma S.A.

US Patent




US Patent US9776988 (2017)


BindingDB Entry DOI: 10.7270/Q27946S6
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 2


(Homo sapiens (Human))
BDBM339992
PNG
(US9776988, Example 18)
Show SMILES CCN1CCN(CC1)c1ccc2[nH]c(nc2c1)-c1cc(CCc2cc(OC)cc(OC)c2)[nH]n1
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n/an/a 2.05n/an/an/an/an/an/a



Celon Pharma S.A.

US Patent




US Patent US9776988 (2017)


BindingDB Entry DOI: 10.7270/Q27946S6
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 2


(Homo sapiens (Human))
BDBM340025
PNG
(US9776988, Example 8)
Show SMILES COc1cc(CCc2cc(n[nH]2)-c2nc3cc(ccc3[nH]2)C(=O)N2CCN(C)CC2)cc(OC)c1
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n/an/a 2.13n/an/an/an/an/an/a



Celon Pharma S.A.

US Patent




US Patent US9776988 (2017)


BindingDB Entry DOI: 10.7270/Q27946S6
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 2


(Homo sapiens (Human))
BDBM342472
PNG
(US9776988, Example 4)
Show SMILES COc1cc(CCc2cc(n[nH]2)-c2nc3ccc(cc3[nH]2)C(=O)NCCN2CCOCC2)cc(OC)c1
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n/an/a 2.18n/an/an/an/an/an/a



Celon Pharma S.A.

US Patent




US Patent US9776988 (2017)


BindingDB Entry DOI: 10.7270/Q27946S6
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 2


(Homo sapiens (Human))
BDBM340013
PNG
(US9776988, Example 2)
Show SMILES COc1cc(CCc2cc(n[nH]2)-c2nc3cc(ccc3[nH]2)C(=O)N2CCOCC2)cc(OC)c1
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n/an/a 2.19n/an/an/an/an/an/a



Celon Pharma S.A.

US Patent




US Patent US9776988 (2017)


BindingDB Entry DOI: 10.7270/Q27946S6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50188338
PNG
(CHEMBL411711 | N-((2S,5S)-5-((S)-1-((1R,2S)-1-(3-(...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[nH]1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C36H48N14O6/c1-20(2)28(42-32(52)25(37)19-38-36(56)31-45-49-50-46-31)34(54)41-27(17-22-12-7-4-8-13-22)33(53)40-26(16-21-10-5-3-6-11-21)29(51)35(55)39-24-15-9-14-23(18-24)30-43-47-48-44-30/h3,5-6,9-11,14-15,18,20,22,25-29,51H,4,7-8,12-13,16-17,19,37H2,1-2H3,(H,38,56)(H,39,55)(H,40,53)(H,41,54)(H,42,52)(H,43,44,47,48)(H,45,46,49,50)/t25-,26-,27-,28-,29+/m0/s1
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Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1


Bioorg Med Chem Lett 16: 4354-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.046
BindingDB Entry DOI: 10.7270/Q26M36F4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50188338
PNG
(CHEMBL411711 | N-((2S,5S)-5-((S)-1-((1R,2S)-1-(3-(...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[nH]1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C36H48N14O6/c1-20(2)28(42-32(52)25(37)19-38-36(56)31-45-49-50-46-31)34(54)41-27(17-22-12-7-4-8-13-22)33(53)40-26(16-21-10-5-3-6-11-21)29(51)35(55)39-24-15-9-14-23(18-24)30-43-47-48-44-30/h3,5-6,9-11,14-15,18,20,22,25-29,51H,4,7-8,12-13,16-17,19,37H2,1-2H3,(H,38,56)(H,39,55)(H,40,53)(H,41,54)(H,42,52)(H,43,44,47,48)(H,45,46,49,50)/t25-,26-,27-,28-,29+/m0/s1
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Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET assay


Bioorg Med Chem 18: 3175-86 (2010)


Article DOI: 10.1016/j.bmc.2010.03.032
BindingDB Entry DOI: 10.7270/Q26M36ZV
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM342461
PNG
(US9776988, Example 21)
Show SMILES COc1cc(CCc2cc(n[nH]2)-c2nc3ccc(cc3[nH]2)N2CCN(CC2)C(=O)N2CCOCC2)cc(OC)c1
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n/an/a 3.52n/an/an/an/an/an/a



Celon Pharma S.A.

US Patent




US Patent US9776988 (2017)


BindingDB Entry DOI: 10.7270/Q27946S6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50157441
PNG
(5-((2R,3S)-3-((S)-2-((S)-2-((S)-2-amino-3-(2H-tetr...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[nH]1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C34H44N10O10/c1-16(2)10-24(39-30(48)25(17(3)4)40-28(46)22(35)15-36-32(50)27-41-43-44-42-27)29(47)38-23(11-18-8-6-5-7-9-18)26(45)31(49)37-21-13-19(33(51)52)12-20(14-21)34(53)54/h5-9,12-14,16-17,22-26,45H,10-11,15,35H2,1-4H3,(H,36,50)(H,37,49)(H,38,47)(H,39,48)(H,40,46)(H,51,52)(H,53,54)(H,41,42,43,44)/t22-,23-,24-,25-,26+/m0/s1
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Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 by FRET assay


Bioorg Med Chem Lett 18: 1643-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.056
BindingDB Entry DOI: 10.7270/Q2J38S96
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50157441
PNG
(5-((2R,3S)-3-((S)-2-((S)-2-((S)-2-amino-3-(2H-tetr...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[nH]1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C34H44N10O10/c1-16(2)10-24(39-30(48)25(17(3)4)40-28(46)22(35)15-36-32(50)27-41-43-44-42-27)29(47)38-23(11-18-8-6-5-7-9-18)26(45)31(49)37-21-13-19(33(51)52)12-20(14-21)34(53)54/h5-9,12-14,16-17,22-26,45H,10-11,15,35H2,1-4H3,(H,36,50)(H,37,49)(H,38,47)(H,39,48)(H,40,46)(H,51,52)(H,53,54)(H,41,42,43,44)/t22-,23-,24-,25-,26+/m0/s1
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Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 18: 1649-53 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.058
BindingDB Entry DOI: 10.7270/Q2PV6M6V
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM339992
PNG
(US9776988, Example 18)
Show SMILES CCN1CCN(CC1)c1ccc2[nH]c(nc2c1)-c1cc(CCc2cc(OC)cc(OC)c2)[nH]n1
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Celon Pharma S.A.

US Patent




US Patent US9776988 (2017)


BindingDB Entry DOI: 10.7270/Q27946S6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50182871
PNG
(CHEMBL381826 | N-((2S,5S)-5-((S)-1-((1R,2S)-1-(3-(...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[nH]1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C33H44N14O6/c1-17(2)13-24(38-31(51)25(18(3)4)39-29(49)22(34)16-35-33(53)28-42-46-47-43-28)30(50)37-23(14-19-9-6-5-7-10-19)26(48)32(52)36-21-12-8-11-20(15-21)27-40-44-45-41-27/h5-12,15,17-18,22-26,48H,13-14,16,34H2,1-4H3,(H,35,53)(H,36,52)(H,37,50)(H,38,51)(H,39,49)(H,40,41,44,45)(H,42,43,46,47)/t22-,23-,24-,25-,26+/m0/s1
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Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET assay


Bioorg Med Chem 18: 3175-86 (2010)


Article DOI: 10.1016/j.bmc.2010.03.032
BindingDB Entry DOI: 10.7270/Q26M36ZV
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50182871
PNG
(CHEMBL381826 | N-((2S,5S)-5-((S)-1-((1R,2S)-1-(3-(...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[nH]1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C33H44N14O6/c1-17(2)13-24(38-31(51)25(18(3)4)39-29(49)22(34)16-35-33(53)28-42-46-47-43-28)30(50)37-23(14-19-9-6-5-7-10-19)26(48)32(52)36-21-12-8-11-20(15-21)27-40-44-45-41-27/h5-12,15,17-18,22-26,48H,13-14,16,34H2,1-4H3,(H,35,53)(H,36,52)(H,37,50)(H,38,51)(H,39,49)(H,40,41,44,45)(H,42,43,46,47)/t22-,23-,24-,25-,26+/m0/s1
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n/an/a 4.80n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1


Bioorg Med Chem Lett 16: 4354-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.046
BindingDB Entry DOI: 10.7270/Q26M36F4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50182871
PNG
(CHEMBL381826 | N-((2S,5S)-5-((S)-1-((1R,2S)-1-(3-(...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[nH]1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C33H44N14O6/c1-17(2)13-24(38-31(51)25(18(3)4)39-29(49)22(34)16-35-33(53)28-42-46-47-43-28)30(50)37-23(14-19-9-6-5-7-10-19)26(48)32(52)36-21-12-8-11-20(15-21)27-40-44-45-41-27/h5-12,15,17-18,22-26,48H,13-14,16,34H2,1-4H3,(H,35,53)(H,36,52)(H,37,50)(H,38,51)(H,39,49)(H,40,41,44,45)(H,42,43,46,47)/t22-,23-,24-,25-,26+/m0/s1
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n/an/a 4.80n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 by FRET assay


Bioorg Med Chem Lett 18: 1643-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.056
BindingDB Entry DOI: 10.7270/Q2J38S96
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50234178
PNG
(CHEMBL255838 | N-((S)-3-((S)-1-((S)-1-((2S,3R)-4-(...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](N)CNC(=O)c1[nH]c(=O)[nH]c(=O)c1F)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C39H49FN12O8/c1-20(2)29(46-33(54)25(41)19-42-36(57)30-28(40)35(56)48-39(60)47-30)37(58)45-27(17-22-12-7-4-8-13-22)34(55)44-26(16-21-10-5-3-6-11-21)31(53)38(59)43-24-15-9-14-23(18-24)32-49-51-52-50-32/h3,5-6,9-11,14-15,18,20,22,25-27,29,31,53H,4,7-8,12-13,16-17,19,41H2,1-2H3,(H,42,57)(H,43,59)(H,44,55)(H,45,58)(H,46,54)(H2,47,48,56,60)(H,49,50,51,52)/t25-,26-,27-,29-,31+/m0/s1
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Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET assay


Bioorg Med Chem 18: 3175-86 (2010)


Article DOI: 10.1016/j.bmc.2010.03.032
BindingDB Entry DOI: 10.7270/Q26M36ZV
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50234178
PNG
(CHEMBL255838 | N-((S)-3-((S)-1-((S)-1-((2S,3R)-4-(...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](N)CNC(=O)c1[nH]c(=O)[nH]c(=O)c1F)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C39H49FN12O8/c1-20(2)29(46-33(54)25(41)19-42-36(57)30-28(40)35(56)48-39(60)47-30)37(58)45-27(17-22-12-7-4-8-13-22)34(55)44-26(16-21-10-5-3-6-11-21)31(53)38(59)43-24-15-9-14-23(18-24)32-49-51-52-50-32/h3,5-6,9-11,14-15,18,20,22,25-27,29,31,53H,4,7-8,12-13,16-17,19,41H2,1-2H3,(H,42,57)(H,43,59)(H,44,55)(H,45,58)(H,46,54)(H2,47,48,56,60)(H,49,50,51,52)/t25-,26-,27-,29-,31+/m0/s1
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Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 18: 1649-53 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.058
BindingDB Entry DOI: 10.7270/Q2PV6M6V
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50234178
PNG
(CHEMBL255838 | N-((S)-3-((S)-1-((S)-1-((2S,3R)-4-(...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](N)CNC(=O)c1[nH]c(=O)[nH]c(=O)c1F)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C39H49FN12O8/c1-20(2)29(46-33(54)25(41)19-42-36(57)30-28(40)35(56)48-39(60)47-30)37(58)45-27(17-22-12-7-4-8-13-22)34(55)44-26(16-21-10-5-3-6-11-21)31(53)38(59)43-24-15-9-14-23(18-24)32-49-51-52-50-32/h3,5-6,9-11,14-15,18,20,22,25-27,29,31,53H,4,7-8,12-13,16-17,19,41H2,1-2H3,(H,42,57)(H,43,59)(H,44,55)(H,45,58)(H,46,54)(H2,47,48,56,60)(H,49,50,51,52)/t25-,26-,27-,29-,31+/m0/s1
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Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1


Bioorg Med Chem Lett 16: 4354-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.046
BindingDB Entry DOI: 10.7270/Q26M36F4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50188339
PNG
(CHEMBL380381 | N-((2S,5S)-5-((S)-1-((1R,2S)-1-(3-(...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1[nH]c(=O)[nH]c(=O)c1F)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C36H45FN12O8/c1-17(2)13-24(42-34(55)26(18(3)4)43-30(51)22(38)16-39-33(54)27-25(37)32(53)45-36(57)44-27)31(52)41-23(14-19-9-6-5-7-10-19)28(50)35(56)40-21-12-8-11-20(15-21)29-46-48-49-47-29/h5-12,15,17-18,22-24,26,28,50H,13-14,16,38H2,1-4H3,(H,39,54)(H,40,56)(H,41,52)(H,42,55)(H,43,51)(H2,44,45,53,57)(H,46,47,48,49)/t22-,23-,24-,26-,28+/m0/s1
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Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1


Bioorg Med Chem Lett 16: 4354-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.046
BindingDB Entry DOI: 10.7270/Q26M36F4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50188339
PNG
(CHEMBL380381 | N-((2S,5S)-5-((S)-1-((1R,2S)-1-(3-(...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1[nH]c(=O)[nH]c(=O)c1F)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C36H45FN12O8/c1-17(2)13-24(42-34(55)26(18(3)4)43-30(51)22(38)16-39-33(54)27-25(37)32(53)45-36(57)44-27)31(52)41-23(14-19-9-6-5-7-10-19)28(50)35(56)40-21-12-8-11-20(15-21)29-46-48-49-47-29/h5-12,15,17-18,22-24,26,28,50H,13-14,16,38H2,1-4H3,(H,39,54)(H,40,56)(H,41,52)(H,42,55)(H,43,51)(H2,44,45,53,57)(H,46,47,48,49)/t22-,23-,24-,26-,28+/m0/s1
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Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET assay


Bioorg Med Chem 18: 3175-86 (2010)


Article DOI: 10.1016/j.bmc.2010.03.032
BindingDB Entry DOI: 10.7270/Q26M36ZV
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM342463
PNG
(US9776988, Example 27)
Show SMILES COc1cc(CCc2cc(n[nH]2)-c2nc3ccc(cc3[nH]2)-c2ccn(CCN3CCOCC3)n2)cc(OC)c1
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n/an/a 6.54n/an/an/an/an/an/a



Celon Pharma S.A.

US Patent




US Patent US9776988 (2017)


BindingDB Entry DOI: 10.7270/Q27946S6
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM340013
PNG
(US9776988, Example 2)
Show SMILES COc1cc(CCc2cc(n[nH]2)-c2nc3cc(ccc3[nH]2)C(=O)N2CCOCC2)cc(OC)c1
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n/an/a 7.80n/an/an/an/an/an/a



Celon Pharma S.A.

US Patent




US Patent US9776988 (2017)


BindingDB Entry DOI: 10.7270/Q27946S6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317669
PNG
(CHEMBL1094659 | N-((2S,5S)-5-((S)-1-((1R,2S)-1-(3-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1[nH]c(=O)[nH]c(=O)c1F)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(c1)-c1nc(=O)o[nH]1 |r|
Show InChI InChI=1S/C37H45FN10O10/c1-17(2)13-24(43-34(54)26(18(3)4)44-30(50)22(39)16-40-33(53)27-25(38)32(52)47-36(56)45-27)31(51)42-23(14-19-9-6-5-7-10-19)28(49)35(55)41-21-12-8-11-20(15-21)29-46-37(57)58-48-29/h5-12,15,17-18,22-24,26,28,49H,13-14,16,39H2,1-4H3,(H,40,53)(H,41,55)(H,42,51)(H,43,54)(H,44,50)(H,46,48,57)(H2,45,47,52,56)/t22-,23-,24-,26-,28+/m0/s1
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Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET assay


Bioorg Med Chem 18: 3175-86 (2010)


Article DOI: 10.1016/j.bmc.2010.03.032
BindingDB Entry DOI: 10.7270/Q26M36ZV
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50157439
PNG
(3-((2R,3S)-3-((S)-2-((S)-2-((S)-2-amino-3-(2H-tetr...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[nH]1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(c1)C(O)=O
Show InChI InChI=1S/C33H44N10O8/c1-17(2)13-24(38-30(47)25(18(3)4)39-28(45)22(34)16-35-32(49)27-40-42-43-41-27)29(46)37-23(14-19-9-6-5-7-10-19)26(44)31(48)36-21-12-8-11-20(15-21)33(50)51/h5-12,15,17-18,22-26,44H,13-14,16,34H2,1-4H3,(H,35,49)(H,36,48)(H,37,46)(H,38,47)(H,39,45)(H,50,51)(H,40,41,42,43)/t22-,23-,24-,25-,26+/m0/s1
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Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 by FRET assay


Bioorg Med Chem Lett 18: 1643-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.056
BindingDB Entry DOI: 10.7270/Q2J38S96
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50157439
PNG
(3-((2R,3S)-3-((S)-2-((S)-2-((S)-2-amino-3-(2H-tetr...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[nH]1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(c1)C(O)=O
Show InChI InChI=1S/C33H44N10O8/c1-17(2)13-24(38-30(47)25(18(3)4)39-28(45)22(34)16-35-32(49)27-40-42-43-41-27)29(46)37-23(14-19-9-6-5-7-10-19)26(44)31(48)36-21-12-8-11-20(15-21)33(50)51/h5-12,15,17-18,22-26,44H,13-14,16,34H2,1-4H3,(H,35,49)(H,36,48)(H,37,46)(H,38,47)(H,39,45)(H,50,51)(H,40,41,42,43)/t22-,23-,24-,25-,26+/m0/s1
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Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 18: 1649-53 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.058
BindingDB Entry DOI: 10.7270/Q2PV6M6V
More data for this
Ligand-Target Pair
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