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Compile Data Set for Download or QSAR

Found 21 hits Enz. Inhib. hit(s) with all data for entry = 50048535   
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
Tryptase delta


(Homo sapiens (Human))
BDBM50217812
PNG
(CHEMBL322526)
Show SMILES [#6]C([#6])([#6])[#8]-[#6](=O)-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](=O)-[#7]-1-[#6@@H](-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]-1=O)-[#6](-[#7])=O
Show InChI InChI=1S/C18H31N7O5/c1-18(2,3)30-17(29)24-9-7-23(8-10-24)16(28)25-12(13(19)26)11(14(25)27)5-4-6-22-15(20)21/h11-12H,4-10H2,1-3H3,(H2,19,26)(H4,20,21,22)/t11-,12+/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of human tryptase.


Bioorg Med Chem Lett 12: 3229-33 (2002)


BindingDB Entry DOI: 10.7270/Q2QC05PZ
More data for this
Ligand-Target Pair
Tryptase delta


(Homo sapiens (Human))
BDBM50217627
PNG
(CHEMBL110061)
Show SMILES [#6]-[#7]-[#6](=O)-[#6@@H]-1-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-1-[#6](=O)-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](=O)-[#8]C([#6])([#6])[#6]
Show InChI InChI=1S/C19H33N7O5/c1-19(2,3)31-18(30)25-10-8-24(9-11-25)17(29)26-13(14(27)22-4)12(15(26)28)6-5-7-23-16(20)21/h12-13H,5-11H2,1-4H3,(H,22,27)(H4,20,21,23)/t12-,13+/m1/s1
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n/an/a 0.700n/an/an/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of human tryptase.


Bioorg Med Chem Lett 12: 3229-33 (2002)


BindingDB Entry DOI: 10.7270/Q2QC05PZ
More data for this
Ligand-Target Pair
Tryptase delta


(Homo sapiens (Human))
BDBM50217626
PNG
(CHEMBL322538)
Show SMILES NC(=N)NCCC[C@@H]1[C@H](N(C(=O)N2CCN(CC2)C(=O)OCCc2ccccc2)C1=O)C(O)=O
Show InChI InChI=1S/C22H30N6O6/c23-20(24)25-9-4-7-16-17(19(30)31)28(18(16)29)21(32)26-10-12-27(13-11-26)22(33)34-14-8-15-5-2-1-3-6-15/h1-3,5-6,16-17H,4,7-14H2,(H,30,31)(H4,23,24,25)/t16-,17+/m1/s1
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n/an/a 0.700n/an/an/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of human tryptase.


Bioorg Med Chem Lett 12: 3229-33 (2002)


BindingDB Entry DOI: 10.7270/Q2QC05PZ
More data for this
Ligand-Target Pair
Tryptase delta


(Homo sapiens (Human))
BDBM50217599
PNG
(CHEMBL109888)
Show SMILES NC(=N)NCCC[C@@H]1[C@H](N(C1=O)S(=O)(=O)c1ccc(cc1)-c1ccccc1)C(O)=O
Show InChI InChI=1S/C20H22N4O5S/c21-20(22)23-12-4-7-16-17(19(26)27)24(18(16)25)30(28,29)15-10-8-14(9-11-15)13-5-2-1-3-6-13/h1-3,5-6,8-11,16-17H,4,7,12H2,(H,26,27)(H4,21,22,23)/t16-,17+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of human tryptase.


Bioorg Med Chem Lett 12: 3229-33 (2002)


BindingDB Entry DOI: 10.7270/Q2QC05PZ
More data for this
Ligand-Target Pair
Tryptase delta


(Homo sapiens (Human))
BDBM50217801
PNG
(CHEMBL111250)
Show SMILES NC(=N)NCCC[C@@H]1[C@H](N(C(=O)c2ccc(cc2)-c2ccccc2)C1=O)C(O)=O
Show InChI InChI=1S/C21H22N4O4/c22-21(23)24-12-4-7-16-17(20(28)29)25(19(16)27)18(26)15-10-8-14(9-11-15)13-5-2-1-3-6-13/h1-3,5-6,8-11,16-17H,4,7,12H2,(H,28,29)(H4,22,23,24)/t16-,17+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of human tryptase.


Bioorg Med Chem Lett 12: 3229-33 (2002)


BindingDB Entry DOI: 10.7270/Q2QC05PZ
More data for this
Ligand-Target Pair
Tryptase delta


(Homo sapiens (Human))
BDBM50217622
PNG
(CHEMBL443539)
Show SMILES NC(=N)NCCC[C@@H]1[C@H](N(C(=O)c2cccs2)C1=O)C(O)=O
Show InChI InChI=1S/C13H16N4O4S/c14-13(15)16-5-1-3-7-9(12(20)21)17(10(7)18)11(19)8-4-2-6-22-8/h2,4,6-7,9H,1,3,5H2,(H,20,21)(H4,14,15,16)/t7-,9+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of human tryptase.


Bioorg Med Chem Lett 12: 3229-33 (2002)


BindingDB Entry DOI: 10.7270/Q2QC05PZ
More data for this
Ligand-Target Pair
Tryptase delta


(Homo sapiens (Human))
BDBM50217628
PNG
(CHEMBL107493)
Show SMILES [#6]C([#6])([#6])[#8]-[#6](=O)-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](=O)-[#7]-1-[#6@@H](-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]-1=O)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6]-[#6]-1
Show InChI InChI=1S/C23H39N7O5/c1-23(2,3)35-22(34)29-14-12-28(13-15-29)21(33)30-17(19(32)27-10-5-4-6-11-27)16(18(30)31)8-7-9-26-20(24)25/h16-17H,4-15H2,1-3H3,(H4,24,25,26)/t16-,17+/m1/s1
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n/an/a 3n/an/an/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of human tryptase.


Bioorg Med Chem Lett 12: 3229-33 (2002)


BindingDB Entry DOI: 10.7270/Q2QC05PZ
More data for this
Ligand-Target Pair
Tryptase delta


(Homo sapiens (Human))
BDBM50120368
PNG
((2S,3R)-1-(4-tert-Butylcarbamoyl-piperazine-1-carb...)
Show SMILES CC(C)(C)NC(=O)N1CCN(CC1)C(=O)N1[C@@H]([C@@H](CCCNC(N)=N)C1=O)C(O)=O
Show InChI InChI=1S/C18H31N7O5/c1-18(2,3)22-16(29)23-7-9-24(10-8-23)17(30)25-12(14(27)28)11(13(25)26)5-4-6-21-15(19)20/h11-12H,4-10H2,1-3H3,(H,22,29)(H,27,28)(H4,19,20,21)/t11-,12+/m1/s1
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n/an/a 4n/an/an/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of human tryptase.


Bioorg Med Chem Lett 12: 3229-33 (2002)


BindingDB Entry DOI: 10.7270/Q2QC05PZ
More data for this
Ligand-Target Pair
Tryptase delta


(Homo sapiens (Human))
BDBM50217624
PNG
(CHEMBL321622)
Show SMILES [#6]C([#6])([#6])[#8]-[#6](=O)-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](=O)-[#7]-1-[#6@@H](-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]-1=O)-[#6](-[#8])=O
Show InChI InChI=1S/C18H30N6O6/c1-18(2,3)30-17(29)23-9-7-22(8-10-23)16(28)24-12(14(26)27)11(13(24)25)5-4-6-21-15(19)20/h11-12H,4-10H2,1-3H3,(H,26,27)(H4,19,20,21)/t11-,12+/m1/s1
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n/an/a 4n/an/an/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of human tryptase.


Bioorg Med Chem Lett 12: 3229-33 (2002)


BindingDB Entry DOI: 10.7270/Q2QC05PZ
More data for this
Ligand-Target Pair
Tryptase delta


(Homo sapiens (Human))
BDBM50217623
PNG
(CHEMBL109947)
Show SMILES [#6]-[#6]-[#7](-[#6]-[#6])-[#6](=O)-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](=O)-[#7]-1-[#6@@H](-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]-1=O)-[#6](-[#8])=O
Show InChI InChI=1S/C18H31N7O5/c1-3-22(4-2)17(29)23-8-10-24(11-9-23)18(30)25-13(15(27)28)12(14(25)26)6-5-7-21-16(19)20/h12-13H,3-11H2,1-2H3,(H,27,28)(H4,19,20,21)/t12-,13+/m1/s1
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n/an/a 5n/an/an/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of human tryptase.


Bioorg Med Chem Lett 12: 3229-33 (2002)


BindingDB Entry DOI: 10.7270/Q2QC05PZ
More data for this
Ligand-Target Pair
Tryptase delta


(Homo sapiens (Human))
BDBM50217805
PNG
(CHEMBL111548)
Show SMILES NC(=N)NCCC[C@@H]1[C@H](N(C(=O)N2CCN(CC2)C(=O)c2ccccc2)C1=O)C(O)=O
Show InChI InChI=1S/C20H26N6O5/c21-19(22)23-8-4-7-14-15(18(29)30)26(17(14)28)20(31)25-11-9-24(10-12-25)16(27)13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-12H2,(H,29,30)(H4,21,22,23)/t14-,15+/m1/s1
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n/an/a 5.20n/an/an/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of human tryptase.


Bioorg Med Chem Lett 12: 3229-33 (2002)


BindingDB Entry DOI: 10.7270/Q2QC05PZ
More data for this
Ligand-Target Pair
Tryptase delta


(Homo sapiens (Human))
BDBM50217601
PNG
(CHEMBL320744)
Show SMILES NC(=N)NCCC[C@@H]1[C@H](N(C(=O)Nc2ccccc2)C1=O)C(O)=O
Show InChI InChI=1S/C15H19N5O4/c16-14(17)18-8-4-7-10-11(13(22)23)20(12(10)21)15(24)19-9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8H2,(H,19,24)(H,22,23)(H4,16,17,18)/t10-,11+/m1/s1
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n/an/a 6n/an/an/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of human tryptase.


Bioorg Med Chem Lett 12: 3229-33 (2002)


BindingDB Entry DOI: 10.7270/Q2QC05PZ
More data for this
Ligand-Target Pair
Tryptase delta


(Homo sapiens (Human))
BDBM50217601
PNG
(CHEMBL320744)
Show SMILES NC(=N)NCCC[C@@H]1[C@H](N(C(=O)Nc2ccccc2)C1=O)C(O)=O
Show InChI InChI=1S/C15H19N5O4/c16-14(17)18-8-4-7-10-11(13(22)23)20(12(10)21)15(24)19-9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8H2,(H,19,24)(H,22,23)(H4,16,17,18)/t10-,11+/m1/s1
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n/an/a 6n/an/an/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of human tryptase.


Bioorg Med Chem Lett 12: 3229-33 (2002)


BindingDB Entry DOI: 10.7270/Q2QC05PZ
More data for this
Ligand-Target Pair
Tryptase delta


(Homo sapiens (Human))
BDBM50217625
PNG
(CHEMBL326480)
Show SMILES [#6]C([#6])([#6])[#6](=O)-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](=O)-[#7]-1-[#6@@H](-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]-1=O)-[#6](-[#8])=O
Show InChI InChI=1S/C18H30N6O5/c1-18(2,3)15(28)22-7-9-23(10-8-22)17(29)24-12(14(26)27)11(13(24)25)5-4-6-21-16(19)20/h11-12H,4-10H2,1-3H3,(H,26,27)(H4,19,20,21)/t11-,12+/m1/s1
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n/an/a 7n/an/an/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of human tryptase.


Bioorg Med Chem Lett 12: 3229-33 (2002)


BindingDB Entry DOI: 10.7270/Q2QC05PZ
More data for this
Ligand-Target Pair
Tryptase delta


(Homo sapiens (Human))
BDBM50217800
PNG
(CHEMBL109254)
Show SMILES [#6]-[#8]-[#6](=O)-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](=O)-[#7]-1-[#6@@H](-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]-1=O)-[#6](-[#8])=O
Show InChI InChI=1S/C15H24N6O6/c1-27-15(26)20-7-5-19(6-8-20)14(25)21-10(12(23)24)9(11(21)22)3-2-4-18-13(16)17/h9-10H,2-8H2,1H3,(H,23,24)(H4,16,17,18)/t9-,10+/m1/s1
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n/an/a 9n/an/an/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of human tryptase.


Bioorg Med Chem Lett 12: 3229-33 (2002)


BindingDB Entry DOI: 10.7270/Q2QC05PZ
More data for this
Ligand-Target Pair
Tryptase delta


(Homo sapiens (Human))
BDBM50217629
PNG
(CHEMBL111270)
Show SMILES NC(=N)NCCC[C@@H]1[C@H](N(C(=O)c2ccccc2)C1=O)C(O)=O
Show InChI InChI=1S/C15H18N4O4/c16-15(17)18-8-4-7-10-11(14(22)23)19(13(10)21)12(20)9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8H2,(H,22,23)(H4,16,17,18)/t10-,11+/m1/s1
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n/an/a 9n/an/an/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of human tryptase.


Bioorg Med Chem Lett 12: 3229-33 (2002)


BindingDB Entry DOI: 10.7270/Q2QC05PZ
More data for this
Ligand-Target Pair
Tryptase delta


(Homo sapiens (Human))
BDBM50217811
PNG
(CHEMBL109882)
Show SMILES [#6]C([#6])([#6])[#6]-[#6](=O)-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](=O)-[#7]-1-[#6@@H](-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]-1=O)-[#6](-[#8])=O
Show InChI InChI=1S/C19H32N6O5/c1-19(2,3)11-13(26)23-7-9-24(10-8-23)18(30)25-14(16(28)29)12(15(25)27)5-4-6-22-17(20)21/h12,14H,4-11H2,1-3H3,(H,28,29)(H4,20,21,22)/t12-,14+/m1/s1
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n/an/a 11n/an/an/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of human tryptase.


Bioorg Med Chem Lett 12: 3229-33 (2002)


BindingDB Entry DOI: 10.7270/Q2QC05PZ
More data for this
Ligand-Target Pair
Tryptase delta


(Homo sapiens (Human))
BDBM50217600
PNG
(CHEMBL109602)
Show SMILES NC(=N)NCCC[C@@H]1[C@H](N(C(=O)N2CCN(CC2)S(=O)(=O)c2ccccc2)C1=O)C(O)=O
Show InChI InChI=1S/C19H26N6O6S/c20-18(21)22-8-4-7-14-15(17(27)28)25(16(14)26)19(29)23-9-11-24(12-10-23)32(30,31)13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-12H2,(H,27,28)(H4,20,21,22)/t14-,15+/m1/s1
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n/an/a 13n/an/an/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of human tryptase.


Bioorg Med Chem Lett 12: 3229-33 (2002)


BindingDB Entry DOI: 10.7270/Q2QC05PZ
More data for this
Ligand-Target Pair
Tryptase delta


(Homo sapiens (Human))
BDBM50217808
PNG
(CHEMBL111141)
Show SMILES NC(=N)NCCC[C@@H]1[C@H](N(C(=O)NC2CCCCC2)C1=O)C(O)=O
Show InChI InChI=1S/C15H25N5O4/c16-14(17)18-8-4-7-10-11(13(22)23)20(12(10)21)15(24)19-9-5-2-1-3-6-9/h9-11H,1-8H2,(H,19,24)(H,22,23)(H4,16,17,18)/t10-,11+/m1/s1
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n/an/a 18n/an/an/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of human tryptase.


Bioorg Med Chem Lett 12: 3229-33 (2002)


BindingDB Entry DOI: 10.7270/Q2QC05PZ
More data for this
Ligand-Target Pair
Tryptase delta


(Homo sapiens (Human))
BDBM50217598
PNG
(CHEMBL320529)
Show SMILES NC(=N)NCCC[C@@H]1[C@H](N(C(=O)NCc2ccccc2)C1=O)C(O)=O
Show InChI InChI=1S/C16H21N5O4/c17-15(18)19-8-4-7-11-12(14(23)24)21(13(11)22)16(25)20-9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,20,25)(H,23,24)(H4,17,18,19)/t11-,12+/m1/s1
PDB

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PubMed
n/an/a 71n/an/an/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of human tryptase.


Bioorg Med Chem Lett 12: 3229-33 (2002)


BindingDB Entry DOI: 10.7270/Q2QC05PZ
More data for this
Ligand-Target Pair
Tryptase delta


(Homo sapiens (Human))
BDBM50217601
PNG
(CHEMBL320744)
Show SMILES NC(=N)NCCC[C@@H]1[C@H](N(C(=O)Nc2ccccc2)C1=O)C(O)=O
Show InChI InChI=1S/C15H19N5O4/c16-14(17)18-8-4-7-10-11(13(22)23)20(12(10)21)15(24)19-9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8H2,(H,19,24)(H,22,23)(H4,16,17,18)/t10-,11+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

PubMed
n/an/a 5.38E+3n/an/an/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibition of human tryptase.


Bioorg Med Chem Lett 12: 3229-33 (2002)


BindingDB Entry DOI: 10.7270/Q2QC05PZ
More data for this
Ligand-Target Pair