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Compile Data Set for Download or QSAR

Found 1837 hits with Last Name = 'hawkins' and Initial = 'j'   
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
Chymase


(Homo sapiens (Human))
BDBM50208224
PNG
(2-(3-((1-(2-naphthoyl)piperidin-4-yl)(methyl)carba...)
Show SMILES CN(C1CCN(CC1)C(=O)c1ccc2ccccc2c1)C(=O)c1cc2ccccc2cc1C(=O)C(c1cccc2ccccc12)P(O)(O)=O
Show InChI InChI=1S/C40H35N2O6P/c1-41(32-19-21-42(22-20-32)39(44)31-18-17-26-9-2-3-11-28(26)23-31)40(45)36-25-30-13-5-4-12-29(30)24-35(36)37(43)38(49(46,47)48)34-16-8-14-27-10-6-7-15-33(27)34/h2-18,23-25,32,38H,19-22H2,1H3,(H2,46,47,48)
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2.30n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human skin chymase


J Med Chem 50: 1727-30 (2007)


Article DOI: 10.1021/jm0700619
BindingDB Entry DOI: 10.7270/Q26W99RF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Chymase


(Homo sapiens (Human))
BDBM50208222
PNG
((E)-2-(3-chloro-5-fluorostyrylamino)-1-(5-chlorobe...)
Show SMILES CP(O)(=O)C(C(=O)NC=Cc1cc(F)cc(Cl)c1)c1csc2ccc(Cl)cc12 |w:9.9|
Show InChI InChI=1S/C19H15Cl2FNO3PS/c1-27(25,26)18(16-10-28-17-3-2-12(20)9-15(16)17)19(24)23-5-4-11-6-13(21)8-14(22)7-11/h2-10,18H,1H3,(H,23,24)(H,25,26)
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11n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human skin chymase


J Med Chem 50: 1727-30 (2007)


Article DOI: 10.1021/jm0700619
BindingDB Entry DOI: 10.7270/Q26W99RF
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1 (GABA(A) alpha-1)


(Rattus norvegicus (Rat))
BDBM50045050
PNG
(1-(3-Hydroxy-10,13-dimethyl-hexadecahydro-cyclopen...)
Show SMILES CC(=O)C1CCC2C3CC[C@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16?,17?,18?,19?,20-,21+/m0/s1
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17.5n/an/an/an/an/an/an/an/a



CoCensys, Inc.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 295: 337-45 (2000)


BindingDB Entry DOI: 10.7270/Q2251GQJ
More data for this
Ligand-Target Pair
GABA A receptor alpha-3/beta-2/gamma-2


(RAT)
BDBM50045050
PNG
(1-(3-Hydroxy-10,13-dimethyl-hexadecahydro-cyclopen...)
Show SMILES CC(=O)C1CCC2C3CC[C@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16?,17?,18?,19?,20-,21+/m0/s1
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20n/an/an/an/an/an/an/an/a



CoCensys, Inc.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 295: 337-45 (2000)


BindingDB Entry DOI: 10.7270/Q2251GQJ
More data for this
Ligand-Target Pair
GABA A receptor alpha-5/beta-3/gamma-2


(RAT)
BDBM50045050
PNG
(1-(3-Hydroxy-10,13-dimethyl-hexadecahydro-cyclopen...)
Show SMILES CC(=O)C1CCC2C3CC[C@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16?,17?,18?,19?,20-,21+/m0/s1
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21n/an/an/an/an/an/an/an/a



CoCensys, Inc.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 295: 337-45 (2000)


BindingDB Entry DOI: 10.7270/Q2251GQJ
More data for this
Ligand-Target Pair
Chymase


(Homo sapiens (Human))
BDBM50208228
PNG
(1-(5-chlorobenzo[b]thiophen-3-yl)-2-(naphthalen-2-...)
Show SMILES OP(O)(=O)C(C(=O)Nc1ccc2ccccc2c1)c1csc2ccc(Cl)cc12
Show InChI InChI=1S/C20H15ClNO4PS/c21-14-6-8-18-16(10-14)17(11-28-18)19(27(24,25)26)20(23)22-15-7-5-12-3-1-2-4-13(12)9-15/h1-11,19H,(H,22,23)(H2,24,25,26)
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36n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human skin chymase


J Med Chem 50: 1727-30 (2007)


Article DOI: 10.1021/jm0700619
BindingDB Entry DOI: 10.7270/Q26W99RF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin G


(Homo sapiens (Human))
BDBM50208224
PNG
(2-(3-((1-(2-naphthoyl)piperidin-4-yl)(methyl)carba...)
Show SMILES CN(C1CCN(CC1)C(=O)c1ccc2ccccc2c1)C(=O)c1cc2ccccc2cc1C(=O)C(c1cccc2ccccc12)P(O)(O)=O
Show InChI InChI=1S/C40H35N2O6P/c1-41(32-19-21-42(22-20-32)39(44)31-18-17-26-9-2-3-11-28(26)23-31)40(45)36-25-30-13-5-4-12-29(30)24-35(36)37(43)38(49(46,47)48)34-16-8-14-27-10-6-7-15-33(27)34/h2-18,23-25,32,38H,19-22H2,1H3,(H2,46,47,48)
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38n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil Cat G


J Med Chem 50: 1727-30 (2007)


Article DOI: 10.1021/jm0700619
BindingDB Entry DOI: 10.7270/Q26W99RF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
GABA(A) receptor subunit alpha-2


(Rattus norvegicus (Rat))
BDBM50045050
PNG
(1-(3-Hydroxy-10,13-dimethyl-hexadecahydro-cyclopen...)
Show SMILES CC(=O)C1CCC2C3CC[C@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16?,17?,18?,19?,20-,21+/m0/s1
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41n/an/an/an/an/an/an/an/a



CoCensys, Inc.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 295: 337-45 (2000)


BindingDB Entry DOI: 10.7270/Q2251GQJ
More data for this
Ligand-Target Pair
GABA A receptor alpha-6/beta-2/gamma-2


(RAT)
BDBM50045050
PNG
(1-(3-Hydroxy-10,13-dimethyl-hexadecahydro-cyclopen...)
Show SMILES CC(=O)C1CCC2C3CC[C@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16?,17?,18?,19?,20-,21+/m0/s1
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51n/an/an/an/an/an/an/an/a



CoCensys, Inc.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 295: 337-45 (2000)


BindingDB Entry DOI: 10.7270/Q2251GQJ
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50222653
PNG
((S)-alpha-[[[4-bromo-5-[(2-chlorobenzoyl)amino]-1H...)
Show SMILES COC(=O)[C@@H](NC(=O)c1[nH]nc(NC(=O)c2ccccc2Cl)c1Br)c1ccccc1
Show InChI InChI=1S/C20H16BrClN4O4/c1-30-20(29)15(11-7-3-2-4-8-11)23-19(28)16-14(21)17(26-25-16)24-18(27)12-9-5-6-10-13(12)22/h2-10,15H,1H3,(H,23,28)(H2,24,25,26,27)/t15-/m0/s1
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73n/an/an/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]DAKA from human bradykinin B1 receptor in IL1beta stimulated IMR90 cells


J Med Chem 50: 5161-7 (2007)


Article DOI: 10.1021/jm051292n
BindingDB Entry DOI: 10.7270/Q2G73DF9
More data for this
Ligand-Target Pair
GABA A receptor alpha-3/beta-2/gamma-2


(RAT)
BDBM85683
PNG
(Co 2-6749 | Co-2-6749 | GMA-839 | WAY-141839)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@](O)(CC[C@H]34)C(F)(F)F)[C@@H]1CC[C@@H]2C(=O)CO
Show InChI InChI=1S/C21H31F3O3/c1-19-8-6-14-13-7-9-20(27,21(22,23)24)10-12(13)2-3-15(14)16(19)4-5-17(19)18(26)11-25/h12-17,25,27H,2-11H2,1H3/t12-,13+,14-,15-,16+,17-,19+,20-/m1/s1
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96n/an/an/an/an/an/an/an/a



CoCensys, Inc.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 295: 337-45 (2000)


BindingDB Entry DOI: 10.7270/Q2251GQJ
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50222669
PNG
(4-bromo-5-[(2-chlorobenzoyl)amino]-N-[2-(4-pyridin...)
Show SMILES Clc1ccccc1C(=O)Nc1[nH]nc(C(=O)NCCc2ccncc2)c1Br
Show InChI InChI=1S/C18H15BrClN5O2/c19-14-15(18(27)22-10-7-11-5-8-21-9-6-11)24-25-16(14)23-17(26)12-3-1-2-4-13(12)20/h1-6,8-9H,7,10H2,(H,22,27)(H2,23,24,25,26)
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120n/an/an/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]DAKA from human bradykinin B1 receptor in IL1beta stimulated IMR90 cells


J Med Chem 50: 5161-7 (2007)


Article DOI: 10.1021/jm051292n
BindingDB Entry DOI: 10.7270/Q2G73DF9
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50222657
PNG
(4-bromo-5-[(2-chlorobenzoyl)amino]-N-phenyl-1H-pyr...)
Show SMILES Clc1ccccc1C(=O)Nc1[nH]nc(C(=O)Nc2ccccc2)c1Br
Show InChI InChI=1S/C17H12BrClN4O2/c18-13-14(17(25)20-10-6-2-1-3-7-10)22-23-15(13)21-16(24)11-8-4-5-9-12(11)19/h1-9H,(H,20,25)(H2,21,22,23,24)
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200n/an/an/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]DAKA from human bradykinin B1 receptor in IL1beta stimulated IMR90 cells


J Med Chem 50: 5161-7 (2007)


Article DOI: 10.1021/jm051292n
BindingDB Entry DOI: 10.7270/Q2G73DF9
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1 (GABA(A) alpha-1)


(Rattus norvegicus (Rat))
BDBM85683
PNG
(Co 2-6749 | Co-2-6749 | GMA-839 | WAY-141839)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@](O)(CC[C@H]34)C(F)(F)F)[C@@H]1CC[C@@H]2C(=O)CO
Show InChI InChI=1S/C21H31F3O3/c1-19-8-6-14-13-7-9-20(27,21(22,23)24)10-12(13)2-3-15(14)16(19)4-5-17(19)18(26)11-25/h12-17,25,27H,2-11H2,1H3/t12-,13+,14-,15-,16+,17-,19+,20-/m1/s1
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200n/an/an/an/an/an/an/an/a



CoCensys, Inc.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 295: 337-45 (2000)


BindingDB Entry DOI: 10.7270/Q2251GQJ
More data for this
Ligand-Target Pair
GABA(A) receptor subunit alpha-2


(Rattus norvegicus (Rat))
BDBM85683
PNG
(Co 2-6749 | Co-2-6749 | GMA-839 | WAY-141839)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@](O)(CC[C@H]34)C(F)(F)F)[C@@H]1CC[C@@H]2C(=O)CO
Show InChI InChI=1S/C21H31F3O3/c1-19-8-6-14-13-7-9-20(27,21(22,23)24)10-12(13)2-3-15(14)16(19)4-5-17(19)18(26)11-25/h12-17,25,27H,2-11H2,1H3/t12-,13+,14-,15-,16+,17-,19+,20-/m1/s1
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200n/an/an/an/an/an/an/an/a



CoCensys, Inc.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 295: 337-45 (2000)


BindingDB Entry DOI: 10.7270/Q2251GQJ
More data for this
Ligand-Target Pair
GABA A receptor alpha-5/beta-3/gamma-2


(RAT)
BDBM85683
PNG
(Co 2-6749 | Co-2-6749 | GMA-839 | WAY-141839)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@](O)(CC[C@H]34)C(F)(F)F)[C@@H]1CC[C@@H]2C(=O)CO
Show InChI InChI=1S/C21H31F3O3/c1-19-8-6-14-13-7-9-20(27,21(22,23)24)10-12(13)2-3-15(14)16(19)4-5-17(19)18(26)11-25/h12-17,25,27H,2-11H2,1H3/t12-,13+,14-,15-,16+,17-,19+,20-/m1/s1
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210n/an/an/an/an/an/an/an/a



CoCensys, Inc.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 295: 337-45 (2000)


BindingDB Entry DOI: 10.7270/Q2251GQJ
More data for this
Ligand-Target Pair
GABA A receptor alpha-6/beta-2/gamma-2


(RAT)
BDBM50045050
PNG
(1-(3-Hydroxy-10,13-dimethyl-hexadecahydro-cyclopen...)
Show SMILES CC(=O)C1CCC2C3CC[C@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16?,17?,18?,19?,20-,21+/m0/s1
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1.10E+3n/an/an/an/an/an/an/an/a



CoCensys, Inc.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 295: 337-45 (2000)


BindingDB Entry DOI: 10.7270/Q2251GQJ
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor (GABA(A)) subunit alpha-4


(Rattus norvegicus (Rat))
BDBM50045050
PNG
(1-(3-Hydroxy-10,13-dimethyl-hexadecahydro-cyclopen...)
Show SMILES CC(=O)C1CCC2C3CC[C@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16?,17?,18?,19?,20-,21+/m0/s1
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1.90E+3n/an/an/an/an/an/an/an/a



CoCensys, Inc.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 295: 337-45 (2000)


BindingDB Entry DOI: 10.7270/Q2251GQJ
More data for this
Ligand-Target Pair
GABA A receptor alpha-6/beta-2/gamma-2


(RAT)
BDBM85683
PNG
(Co 2-6749 | Co-2-6749 | GMA-839 | WAY-141839)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@](O)(CC[C@H]34)C(F)(F)F)[C@@H]1CC[C@@H]2C(=O)CO
Show InChI InChI=1S/C21H31F3O3/c1-19-8-6-14-13-7-9-20(27,21(22,23)24)10-12(13)2-3-15(14)16(19)4-5-17(19)18(26)11-25/h12-17,25,27H,2-11H2,1H3/t12-,13+,14-,15-,16+,17-,19+,20-/m1/s1
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2.00E+3n/an/an/an/an/an/an/an/a



CoCensys, Inc.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 295: 337-45 (2000)


BindingDB Entry DOI: 10.7270/Q2251GQJ
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor (GABA(A)) subunit alpha-4


(Rattus norvegicus (Rat))
BDBM85683
PNG
(Co 2-6749 | Co-2-6749 | GMA-839 | WAY-141839)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@](O)(CC[C@H]34)C(F)(F)F)[C@@H]1CC[C@@H]2C(=O)CO
Show InChI InChI=1S/C21H31F3O3/c1-19-8-6-14-13-7-9-20(27,21(22,23)24)10-12(13)2-3-15(14)16(19)4-5-17(19)18(26)11-25/h12-17,25,27H,2-11H2,1H3/t12-,13+,14-,15-,16+,17-,19+,20-/m1/s1
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2.30E+3n/an/an/an/an/an/an/an/a



CoCensys, Inc.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 295: 337-45 (2000)


BindingDB Entry DOI: 10.7270/Q2251GQJ
More data for this
Ligand-Target Pair
Cathepsin G


(Homo sapiens (Human))
BDBM50208228
PNG
(1-(5-chlorobenzo[b]thiophen-3-yl)-2-(naphthalen-2-...)
Show SMILES OP(O)(=O)C(C(=O)Nc1ccc2ccccc2c1)c1csc2ccc(Cl)cc12
Show InChI InChI=1S/C20H15ClNO4PS/c21-14-6-8-18-16(10-14)17(11-28-18)19(27(24,25)26)20(23)22-15-7-5-12-3-1-2-4-13(12)9-15/h1-11,19H,(H,22,23)(H2,24,25,26)
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9.50E+3n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil Cat G


J Med Chem 50: 1727-30 (2007)


Article DOI: 10.1021/jm0700619
BindingDB Entry DOI: 10.7270/Q26W99RF
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50222656
PNG
(4-bromo-5-[(2-chlorobenzoyl)amino]-N-[4-[2-(4,5-di...)
Show SMILES Clc1ccccc1C(=O)Nc1n[nH]c(C(=O)Nc2ccc(CCC3=NCCN3)cc2)c1Br |t:24|
Show InChI InChI=1S/C22H20BrClN6O2/c23-18-19(29-30-20(18)28-21(31)15-3-1-2-4-16(15)24)22(32)27-14-8-5-13(6-9-14)7-10-17-25-11-12-26-17/h1-6,8-9H,7,10-12H2,(H,25,26)(H,27,32)(H2,28,29,30,31)
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n/an/a 0.0750n/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human bradykinin B1 receptor in IL1beta stimulated IMR90 cells by FLIPR assay


J Med Chem 50: 5161-7 (2007)


Article DOI: 10.1021/jm051292n
BindingDB Entry DOI: 10.7270/Q2G73DF9
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50167611
PNG
((2R,5R)-1-[4-(2-Chloro-4-fluoro-benzyloxy)-benzene...)
Show SMILES CC1(C)C[C@@H](O)CN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1
Show InChI InChI=1S/C21H24ClFN2O6S/c1-21(2)10-15(26)11-25(19(21)20(27)24-28)32(29,30)17-7-5-16(6-8-17)31-12-13-3-4-14(23)9-18(13)22/h3-9,15,19,26,28H,10-12H2,1-2H3,(H,24,27)/t15-,19+/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Pfizer Global Research and Development Groton Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Matrix metalloproteinase-13 (MMP-13)


Bioorg Med Chem Lett 15: 2808-11 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.105
BindingDB Entry DOI: 10.7270/Q2BC3Z24
More data for this
Ligand-Target Pair
N+/K+ ATPase alpha-4/beta-1


(Rattus norvegicus)
BDBM50255122
PNG
(CHEMBL4059538)
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n/an/a 0.600n/an/an/an/an/an/a



Department of Medicinal Chemistry and Institute for Therapeutics Discovery and Development, College of Pharmacy , University of Minnesota , Minneapolis , Minnesota 55414 , United States.

Curated by ChEMBL




J Med Chem 61: 1800-1820 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00925
More data for this
Ligand-Target Pair
Na+/K+ ATPase alpha-1/beta-1


(RAT-Rattus norvegicus)
BDBM50255122
PNG
(CHEMBL4059538)
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n/an/a>1n/an/an/an/an/an/a



Department of Medicinal Chemistry and Institute for Therapeutics Discovery and Development, College of Pharmacy , University of Minnesota , Minneapolis , Minnesota 55414 , United States.

Curated by ChEMBL




J Med Chem 61: 1800-1820 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00925
More data for this
Ligand-Target Pair
Na+/K+ ATPase alpha-1/beta-1


(RAT-Rattus norvegicus)
BDBM50255109
PNG
(CHEMBL4081196)
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n/an/a>1n/an/an/an/an/an/a



Department of Medicinal Chemistry and Institute for Therapeutics Discovery and Development, College of Pharmacy , University of Minnesota , Minneapolis , Minnesota 55414 , United States.

Curated by ChEMBL




J Med Chem 61: 1800-1820 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00925
More data for this
Ligand-Target Pair
N+/K+ ATPase alpha-4/beta-1


(Rattus norvegicus)
BDBM50255128
PNG
(CHEMBL4067657)
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n/an/a 1n/an/an/an/an/an/a



Department of Medicinal Chemistry and Institute for Therapeutics Discovery and Development, College of Pharmacy , University of Minnesota , Minneapolis , Minnesota 55414 , United States.

Curated by ChEMBL




J Med Chem 61: 1800-1820 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00925
More data for this
Ligand-Target Pair
Na+/K+ ATPase alpha-3/beta-1


(Rattus norvegicus)
BDBM50255109
PNG
(CHEMBL4081196)
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n/an/a>1n/an/an/an/an/an/a



Department of Medicinal Chemistry and Institute for Therapeutics Discovery and Development, College of Pharmacy , University of Minnesota , Minneapolis , Minnesota 55414 , United States.

Curated by ChEMBL




J Med Chem 61: 1800-1820 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00925
More data for this
Ligand-Target Pair
Na+/K+ ATPase alpha-1/beta-1


(RAT-Rattus norvegicus)
BDBM50255111
PNG
(CHEMBL4092961)
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n/an/a>1n/an/an/an/an/an/a



Department of Medicinal Chemistry and Institute for Therapeutics Discovery and Development, College of Pharmacy , University of Minnesota , Minneapolis , Minnesota 55414 , United States.

Curated by ChEMBL




J Med Chem 61: 1800-1820 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00925
More data for this
Ligand-Target Pair
Na+/K+ ATPase alpha-2/beta-1


(Rattus norvegicus)
BDBM50255122
PNG
(CHEMBL4059538)
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n/an/a>1n/an/an/an/an/an/a



Department of Medicinal Chemistry and Institute for Therapeutics Discovery and Development, College of Pharmacy , University of Minnesota , Minneapolis , Minnesota 55414 , United States.

Curated by ChEMBL




J Med Chem 61: 1800-1820 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00925
More data for this
Ligand-Target Pair
Na+/K+ ATPase alpha-3/beta-1


(Rattus norvegicus)
BDBM50255111
PNG
(CHEMBL4092961)
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n/an/a>1n/an/an/an/an/an/a



Department of Medicinal Chemistry and Institute for Therapeutics Discovery and Development, College of Pharmacy , University of Minnesota , Minneapolis , Minnesota 55414 , United States.

Curated by ChEMBL




J Med Chem 61: 1800-1820 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00925
More data for this
Ligand-Target Pair
Na+/K+ ATPase alpha-3/beta-1


(Rattus norvegicus)
BDBM50255122
PNG
(CHEMBL4059538)
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n/an/a>1n/an/an/an/an/an/a



Department of Medicinal Chemistry and Institute for Therapeutics Discovery and Development, College of Pharmacy , University of Minnesota , Minneapolis , Minnesota 55414 , United States.

Curated by ChEMBL




J Med Chem 61: 1800-1820 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00925
More data for this
Ligand-Target Pair
N+/K+ ATPase alpha-4/beta-1


(Rattus norvegicus)
BDBM50255111
PNG
(CHEMBL4092961)
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n/an/a 1.10n/an/an/an/an/an/a



Department of Medicinal Chemistry and Institute for Therapeutics Discovery and Development, College of Pharmacy , University of Minnesota , Minneapolis , Minnesota 55414 , United States.

Curated by ChEMBL




J Med Chem 61: 1800-1820 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00925
More data for this
Ligand-Target Pair
N+/K+ ATPase alpha-4/beta-1


(Rattus norvegicus)
BDBM50255117
PNG
(CHEMBL4072996)
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n/an/a 1.20n/an/an/an/an/an/a



Department of Medicinal Chemistry and Institute for Therapeutics Discovery and Development, College of Pharmacy , University of Minnesota , Minneapolis , Minnesota 55414 , United States.

Curated by ChEMBL




J Med Chem 61: 1800-1820 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00925
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50167619
PNG
((2R,5R)-5-Hydroxy-3,3-dimethyl-1-[4-(4-methyl-benz...)
Show SMILES Cc1ccc(COc2ccc(cc2)S(=O)(=O)N2C[C@H](O)CC(C)(C)[C@@H]2C(=O)NO)cc1
Show InChI InChI=1S/C22H28N2O6S/c1-15-4-6-16(7-5-15)14-30-18-8-10-19(11-9-18)31(28,29)24-13-17(25)12-22(2,3)20(24)21(26)23-27/h4-11,17,20,25,27H,12-14H2,1-3H3,(H,23,26)/t17-,20+/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



Pfizer Global Research and Development Groton Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Matrix metalloproteinase-13 (MMP-13)


Bioorg Med Chem Lett 15: 2808-11 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.105
BindingDB Entry DOI: 10.7270/Q2BC3Z24
More data for this
Ligand-Target Pair
N+/K+ ATPase alpha-4/beta-1


(Rattus norvegicus)
BDBM50255121
PNG
(CHEBI:4037 | CHEMBL1075788)
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n/an/a 1.20n/an/an/an/an/an/a



Department of Medicinal Chemistry and Institute for Therapeutics Discovery and Development, College of Pharmacy , University of Minnesota , Minneapolis , Minnesota 55414 , United States.

Curated by ChEMBL




J Med Chem 61: 1800-1820 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00925
More data for this
Ligand-Target Pair
N+/K+ ATPase alpha-4/beta-1


(Rattus norvegicus)
BDBM50255116
PNG
(CHEMBL4074239)
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n/an/a 1.30n/an/an/an/an/an/a



Department of Medicinal Chemistry and Institute for Therapeutics Discovery and Development, College of Pharmacy , University of Minnesota , Minneapolis , Minnesota 55414 , United States.

Curated by ChEMBL




J Med Chem 61: 1800-1820 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00925
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50167618
PNG
((2R,5R)-1-[4-(4-Bromo-benzyloxy)-benzenesulfonyl]-...)
Show SMILES CC1(C)C[C@@H](O)CN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(OCc2ccc(Br)cc2)cc1
Show InChI InChI=1S/C21H25BrN2O6S/c1-21(2)11-16(25)12-24(19(21)20(26)23-27)31(28,29)18-9-7-17(8-10-18)30-13-14-3-5-15(22)6-4-14/h3-10,16,19,25,27H,11-13H2,1-2H3,(H,23,26)/t16-,19+/m1/s1
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n/an/a 1.40n/an/an/an/an/an/a



Pfizer Global Research and Development Groton Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Matrix metalloproteinase-13 (MMP-13)


Bioorg Med Chem Lett 15: 2808-11 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.105
BindingDB Entry DOI: 10.7270/Q2BC3Z24
More data for this
Ligand-Target Pair
N+/K+ ATPase alpha-4/beta-1


(Rattus norvegicus)
BDBM50255138
PNG
(CHEMBL4066361)
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n/an/a 1.40n/an/an/an/an/an/a



Department of Medicinal Chemistry and Institute for Therapeutics Discovery and Development, College of Pharmacy , University of Minnesota , Minneapolis , Minnesota 55414 , United States.

Curated by ChEMBL




J Med Chem 61: 1800-1820 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00925
More data for this
Ligand-Target Pair
N+/K+ ATPase alpha-4/beta-1


(Rattus norvegicus)
BDBM50255110
PNG
(CHEMBL4063601)
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n/an/a 1.5n/an/an/an/an/an/a



Department of Medicinal Chemistry and Institute for Therapeutics Discovery and Development, College of Pharmacy , University of Minnesota , Minneapolis , Minnesota 55414 , United States.

Curated by ChEMBL




J Med Chem 61: 1800-1820 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00925
More data for this
Ligand-Target Pair
N+/K+ ATPase alpha-4/beta-1


(Rattus norvegicus)
BDBM50254800
PNG
(CHEMBL4069491)
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n/an/a 1.60n/an/an/an/an/an/a



Department of Medicinal Chemistry and Institute for Therapeutics Discovery and Development, College of Pharmacy , University of Minnesota , Minneapolis , Minnesota 55414 , United States.

Curated by ChEMBL




J Med Chem 61: 1800-1820 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00925
More data for this
Ligand-Target Pair
N+/K+ ATPase alpha-4/beta-1


(Rattus norvegicus)
BDBM50255109
PNG
(CHEMBL4081196)
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n/an/a 1.70n/an/an/an/an/an/a



Department of Medicinal Chemistry and Institute for Therapeutics Discovery and Development, College of Pharmacy , University of Minnesota , Minneapolis , Minnesota 55414 , United States.

Curated by ChEMBL




J Med Chem 61: 1800-1820 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00925
More data for this
Ligand-Target Pair
Na+/K+ ATPase alpha-2/beta-1


(Rattus norvegicus)
BDBM50286739
PNG
(4-((1R,3S,5S,8R,10R,11R,13R,14S,17R)-1,5,11,14-tet...)
Show SMILES C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)[C@H](O)[C@H](O)[C@H]1O |r,t:33|
Show InChI InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1
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n/an/a 1.70n/an/an/an/an/an/a



Department of Medicinal Chemistry and Institute for Therapeutics Discovery and Development, College of Pharmacy , University of Minnesota , Minneapolis , Minnesota 55414 , United States.

Curated by ChEMBL




J Med Chem 61: 1800-1820 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00925
More data for this
Ligand-Target Pair
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50222678
PNG
(4-bromo-5-(2-chlorobenzamido)-N-(2-(1'-methyl-1,4'...)
Show SMILES CN1CCC(CC1)N1CCC(CCNC(=O)c2n[nH]c(NC(=O)c3ccccc3Cl)c2Br)CC1
Show InChI InChI=1S/C24H32BrClN6O2/c1-31-12-9-17(10-13-31)32-14-7-16(8-15-32)6-11-27-24(34)21-20(25)22(30-29-21)28-23(33)18-4-2-3-5-19(18)26/h2-5,16-17H,6-15H2,1H3,(H,27,34)(H2,28,29,30,33)
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n/an/a 1.80n/an/an/an/an/an/a



Elan Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human bradykinin B1 receptor in IL1beta stimulated IMR90 cells by FLIPR assay


J Med Chem 50: 5161-7 (2007)


Article DOI: 10.1021/jm051292n
BindingDB Entry DOI: 10.7270/Q2G73DF9
More data for this
Ligand-Target Pair
N+/K+ ATPase alpha-4/beta-3


(Rattus norvegicus)
BDBM50286739
PNG
(4-((1R,3S,5S,8R,10R,11R,13R,14S,17R)-1,5,11,14-tet...)
Show SMILES C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)[C@H](O)[C@H](O)[C@H]1O |r,t:33|
Show InChI InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



Department of Medicinal Chemistry and Institute for Therapeutics Discovery and Development, College of Pharmacy , University of Minnesota , Minneapolis , Minnesota 55414 , United States.

Curated by ChEMBL




J Med Chem 61: 1800-1820 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00925
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26503
PNG
(3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-({[3-(trif...)
Show SMILES CCc1cn2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C32H35F3N4O4S/c1-3-23-20-39-12-13-44(42,43)38(2)28-17-24(16-26(23)30(28)39)31(41)37-27(15-21-8-5-4-6-9-21)29(40)19-36-18-22-10-7-11-25(14-22)32(33,34)35/h4-11,14,16-17,20,27,29,36,40H,3,12-13,15,18-19H2,1-2H3,(H,37,41)/t27-,29+/m0/s1
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n/an/a 2n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3669-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.150
BindingDB Entry DOI: 10.7270/Q29885BR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM26788
PNG
(3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-(ethylamino)-2-...)
Show SMILES CCNc1cc(N2CCCCS2(=O)=O)c(F)c(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C31H36F4N4O4S/c1-2-37-24-17-25(29(32)27(18-24)39-13-6-7-14-44(39,42)43)30(41)38-26(16-21-9-4-3-5-10-21)28(40)20-36-19-22-11-8-12-23(15-22)31(33,34)35/h3-5,8-12,15,17-18,26,28,36-37,40H,2,6-7,13-14,16,19-20H2,1H3,(H,38,41)/t26-,28+/m0/s1
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n/an/a 2n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26503
PNG
(3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-({[3-(trif...)
Show SMILES CCc1cn2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C32H35F3N4O4S/c1-3-23-20-39-12-13-44(42,43)38(2)28-17-24(16-26(23)30(28)39)31(41)37-27(15-21-8-5-4-6-9-21)29(40)19-36-18-22-10-7-11-25(14-22)32(33,34)35/h4-11,14,16-17,20,27,29,36,40H,3,12-13,15,18-19H2,1-2H3,(H,37,41)/t27-,29+/m0/s1
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n/an/a 2n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3674-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.149
BindingDB Entry DOI: 10.7270/Q25H7DKK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM26503
PNG
(3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-({[3-(trif...)
Show SMILES CCc1cn2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C32H35F3N4O4S/c1-3-23-20-39-12-13-44(42,43)38(2)28-17-24(16-26(23)30(28)39)31(41)37-27(15-21-8-5-4-6-9-21)29(40)19-36-18-22-10-7-11-25(14-22)32(33,34)35/h4-11,14,16-17,20,27,29,36,40H,3,12-13,15,18-19H2,1-2H3,(H,37,41)/t27-,29+/m0/s1
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n/an/a 2n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


J Med Chem 51: 3313-7 (2008)


Article DOI: 10.1021/jm800138h
BindingDB Entry DOI: 10.7270/Q2XS5SQR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM29782
PNG
(7,6,5 tricyclic sulfonamide, 22)
Show SMILES CCc1cn2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1 |r|
Show InChI InChI=1S/C32H38N4O5S/c1-4-24-21-36-13-14-42(39,40)35(2)29-18-25(17-27(24)31(29)36)32(38)34-28(16-22-9-6-5-7-10-22)30(37)20-33-19-23-11-8-12-26(15-23)41-3/h5-12,15,17-18,21,28,30,33,37H,4,13-14,16,19-20H2,1-3H3,(H,34,38)/t28-,30+/m0/s1
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n/an/a 2n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3669-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.150
BindingDB Entry DOI: 10.7270/Q29885BR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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