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Compile Data Set for Download or QSAR

Found 129 hits with Last Name = 'tong' and Initial = 'z'   
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
Coagulation factor VII


(Homo sapiens (Human))
BDBM14863
PNG
(({3-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-2...)
Show SMILES NC(=O)NCc1ccc(O)c(c1)-c1cccc(-c2nc3ccc(cc3[nH]2)C(N)=N)c1O
Show InChI InChI=1S/C22H20N6O3/c23-20(24)12-5-6-16-17(9-12)28-21(27-16)14-3-1-2-13(19(14)30)15-8-11(4-7-18(15)29)10-26-22(25)31/h1-9,29-30H,10H2,(H3,23,24)(H,27,28)(H3,25,26,31)
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13 -44.6n/an/an/an/an/a7.422



Celera



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 16: 3197-200 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q20P0X9Q
More data for this
Ligand-Target Pair
Tryptase delta


(Homo sapiens (Human))
BDBM50475863
PNG
(CHEMBL209054)
Show SMILES Cn1c(nc2ccc(cc12)C(=O)NC(O)COc1ccc(F)cc1)C(F)(F)c1nc2c(F)cc(F)cc2[nH]1
Show InChI InChI=1S/C25H18F5N5O3/c1-35-19-8-12(22(37)33-20(36)11-38-15-5-3-13(26)4-6-15)2-7-17(19)32-24(35)25(29,30)23-31-18-10-14(27)9-16(28)21(18)34-23/h2-10,20,36H,11H2,1H3,(H,31,34)(H,33,37)
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24n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Inhibition of mast cell tryptase


Bioorg Med Chem Lett 16: 4053-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.003
BindingDB Entry DOI: 10.7270/Q26H4M69
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM14880
PNG
(1-(2,4-dimethoxyphenyl)-3-{[3-(2-hydroxy-3-{1H-pyr...)
Show SMILES COc1ccc(NC(=O)NCc2cccc(c2)-c2cccc(-c3cc4cnccc4[nH]3)c2O)c(OC)c1
Show InChI InChI=1S/C29H26N4O4/c1-36-21-9-10-25(27(15-21)37-2)33-29(35)31-16-18-5-3-6-19(13-18)22-7-4-8-23(28(22)34)26-14-20-17-30-12-11-24(20)32-26/h3-15,17,32,34H,16H2,1-2H3,(H2,31,33,35)
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28n/an/an/an/an/an/an/an/a



Celera



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 16: 3197-200 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q20P0X9Q
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM14872
PNG
(1-(2,6-difluorophenyl)-3-{[3-(2-hydroxy-3-{1H-pyrr...)
Show SMILES Oc1c(cccc1-c1cccc(CNC(=O)Nc2c(F)cccc2F)c1)-c1cc2cnccc2[nH]1
Show InChI InChI=1S/C27H20F2N4O2/c28-21-8-3-9-22(29)25(21)33-27(35)31-14-16-4-1-5-17(12-16)19-6-2-7-20(26(19)34)24-13-18-15-30-11-10-23(18)32-24/h1-13,15,32,34H,14H2,(H2,31,33,35)
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33 -42.3n/an/an/an/an/a7.422



Celera



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 16: 3197-200 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q20P0X9Q
More data for this
Ligand-Target Pair
Tryptase delta


(Homo sapiens (Human))
BDBM50475860
PNG
(CHEMBL424699)
Show SMILES Cn1c(nc2ccc(cc12)C(=O)NCCOc1ccc(F)cc1)C(F)(F)c1nc2c(F)cc(F)c(O)c2[nH]1
Show InChI InChI=1S/C25H18F5N5O3/c1-35-18-10-12(22(37)31-8-9-38-14-5-3-13(26)4-6-14)2-7-17(18)32-24(35)25(29,30)23-33-19-15(27)11-16(28)21(36)20(19)34-23/h2-7,10-11,36H,8-9H2,1H3,(H,31,37)(H,33,34)
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34n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Inhibition of mast cell tryptase


Bioorg Med Chem Lett 16: 4053-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.003
BindingDB Entry DOI: 10.7270/Q26H4M69
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM14877
PNG
(3-{[3-(2-hydroxy-3-{1H-pyrrolo[3,2-c]pyridin-2-yl}...)
Show SMILES COc1ccccc1NC(=O)NCc1cccc(c1)-c1cccc(-c2cc3cnccc3[nH]2)c1O
Show InChI InChI=1S/C28H24N4O3/c1-35-26-11-3-2-10-24(26)32-28(34)30-16-18-6-4-7-19(14-18)21-8-5-9-22(27(21)33)25-15-20-17-29-13-12-23(20)31-25/h2-15,17,31,33H,16H2,1H3,(H2,30,32,34)
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47 -41.4n/an/an/an/an/a7.422



Celera



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 16: 3197-200 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q20P0X9Q
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM14869
PNG
(1-(2-fluorophenyl)-3-{[3-(2-hydroxy-3-{1H-pyrrolo[...)
Show SMILES Oc1c(cccc1-c1cccc(CNC(=O)Nc2ccccc2F)c1)-c1cc2cnccc2[nH]1
Show InChI InChI=1S/C27H21FN4O2/c28-22-9-1-2-10-24(22)32-27(34)30-15-17-5-3-6-18(13-17)20-7-4-8-21(26(20)33)25-14-19-16-29-12-11-23(19)31-25/h1-14,16,31,33H,15H2,(H2,30,32,34)
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57 -40.9n/an/an/an/an/a7.422



Celera



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 16: 3197-200 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q20P0X9Q
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM14876
PNG
(1-(2-chlorophenyl)-3-{[3-(2-hydroxy-3-{1H-pyrrolo[...)
Show SMILES Oc1c(cccc1-c1cccc(CNC(=O)Nc2ccccc2Cl)c1)-c1cc2cnccc2[nH]1
Show InChI InChI=1S/C27H21ClN4O2/c28-22-9-1-2-10-24(22)32-27(34)30-15-17-5-3-6-18(13-17)20-7-4-8-21(26(20)33)25-14-19-16-29-12-11-23(19)31-25/h1-14,16,31,33H,15H2,(H2,30,32,34)
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57 -40.9n/an/an/an/an/a7.422



Celera



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 16: 3197-200 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q20P0X9Q
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM14883
PNG
(4-[({[3-(2-hydroxy-3-{1H-pyrrolo[3,2-c]pyridin-2-y...)
Show SMILES OC(=O)c1ccc(NC(=O)NCc2cccc(c2)-c2cccc(-c3cc4cnccc4[nH]3)c2O)cc1
Show InChI InChI=1S/C28H22N4O4/c33-26-22(5-2-6-23(26)25-14-20-16-29-12-11-24(20)32-25)19-4-1-3-17(13-19)15-30-28(36)31-21-9-7-18(8-10-21)27(34)35/h1-14,16,32-33H,15H2,(H,34,35)(H2,30,31,36)
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58n/an/an/an/an/an/an/an/a



Celera



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 16: 3197-200 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q20P0X9Q
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM14881
PNG
(1-(3-acetylphenyl)-3-{[3-(2-hydroxy-3-{1H-pyrrolo[...)
Show SMILES CC(=O)c1cccc(NC(=O)NCc2cccc(c2)-c2cccc(-c3cc4cnccc4[nH]3)c2O)c1
Show InChI InChI=1S/C29H24N4O3/c1-18(34)20-6-3-8-23(14-20)32-29(36)31-16-19-5-2-7-21(13-19)24-9-4-10-25(28(24)35)27-15-22-17-30-12-11-26(22)33-27/h2-15,17,33,35H,16H2,1H3,(H2,31,32,36)
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60n/an/an/an/an/an/an/an/a



Celera



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 16: 3197-200 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q20P0X9Q
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM14868
PNG
(3-{[3-(2-hydroxy-3-{1H-pyrrolo[3,2-c]pyridin-2-yl}...)
Show SMILES Oc1c(cccc1-c1cccc(CNC(=O)Nc2ccccc2)c1)-c1cc2cnccc2[nH]1
Show InChI InChI=1S/C27H22N4O2/c32-26-22(10-5-11-23(26)25-15-20-17-28-13-12-24(20)31-25)19-7-4-6-18(14-19)16-29-27(33)30-21-8-2-1-3-9-21/h1-15,17,31-32H,16H2,(H2,29,30,33)
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61.5 -40.7n/an/an/an/an/a7.422



Celera



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 16: 3197-200 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q20P0X9Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor VII


(Homo sapiens (Human))
BDBM14896
PNG
(1-benzyl-1-hydroxy-3-{[3-(2-hydroxy-3-{1H-pyrrolo[...)
Show SMILES ON(Cc1ccccc1)C(=O)NCc1cccc(c1)-c1cccc(-c2cc3cnccc3[nH]2)c1O
Show InChI InChI=1S/C28H24N4O3/c33-27-23(10-5-11-24(27)26-15-22-17-29-13-12-25(22)31-26)21-9-4-8-20(14-21)16-30-28(34)32(35)18-19-6-2-1-3-7-19/h1-15,17,31,33,35H,16,18H2,(H,30,34)
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72n/an/an/an/an/an/an/an/a



Celera



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 16: 3197-200 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q20P0X9Q
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM14879
PNG
(3-{[3-(2-hydroxy-3-{1H-pyrrolo[3,2-c]pyridin-2-yl}...)
Show SMILES COc1ccc(NC(=O)NCc2cccc(c2)-c2cccc(-c3cc4cnccc4[nH]3)c2O)cc1
Show InChI InChI=1S/C28H24N4O3/c1-35-22-10-8-21(9-11-22)31-28(34)30-16-18-4-2-5-19(14-18)23-6-3-7-24(27(23)33)26-15-20-17-29-13-12-25(20)32-26/h2-15,17,32-33H,16H2,1H3,(H2,30,31,34)
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88 -39.9n/an/an/an/an/a7.422



Celera



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 16: 3197-200 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q20P0X9Q
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM14873
PNG
(1-(2,4-difluorophenyl)-3-{[3-(2-hydroxy-3-{1H-pyrr...)
Show SMILES Oc1c(cccc1-c1cccc(CNC(=O)Nc2ccc(F)cc2F)c1)-c1cc2cnccc2[nH]1
Show InChI InChI=1S/C27H20F2N4O2/c28-19-7-8-24(22(29)13-19)33-27(35)31-14-16-3-1-4-17(11-16)20-5-2-6-21(26(20)34)25-12-18-15-30-10-9-23(18)32-25/h1-13,15,32,34H,14H2,(H2,31,33,35)
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100 -39.6n/an/an/an/an/a7.422



Celera



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 16: 3197-200 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q20P0X9Q
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM14878
PNG
(3-{[3-(2-hydroxy-3-{1H-pyrrolo[3,2-c]pyridin-2-yl}...)
Show SMILES COc1cccc(NC(=O)NCc2cccc(c2)-c2cccc(-c3cc4cnccc4[nH]3)c2O)c1
Show InChI InChI=1S/C28H24N4O3/c1-35-22-8-3-7-21(15-22)31-28(34)30-16-18-5-2-6-19(13-18)23-9-4-10-24(27(23)33)26-14-20-17-29-12-11-25(20)32-26/h2-15,17,32-33H,16H2,1H3,(H2,30,31,34)
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100 -39.6n/an/an/an/an/a7.422



Celera



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 16: 3197-200 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q20P0X9Q
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM14871
PNG
(1-(4-fluorophenyl)-3-{[3-(2-hydroxy-3-{1H-pyrrolo[...)
Show SMILES Oc1c(cccc1-c1cccc(CNC(=O)Nc2ccc(F)cc2)c1)-c1cc2cnccc2[nH]1
Show InChI InChI=1S/C27H21FN4O2/c28-20-7-9-21(10-8-20)31-27(34)30-15-17-3-1-4-18(13-17)22-5-2-6-23(26(22)33)25-14-19-16-29-12-11-24(19)32-25/h1-14,16,32-33H,15H2,(H2,30,31,34)
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110 -39.3n/an/an/an/an/a7.422



Celera



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 16: 3197-200 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q20P0X9Q
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM14885
PNG
(1-{[3-(2-hydroxy-3-{1H-pyrrolo[3,2-c]pyridin-2-yl}...)
Show SMILES Oc1c(cccc1-c1cccc(CNC(=O)Nc2ccsc2)c1)-c1cc2cnccc2[nH]1
Show InChI InChI=1S/C25H20N4O2S/c30-24-20(5-2-6-21(24)23-12-18-14-26-9-7-22(18)29-23)17-4-1-3-16(11-17)13-27-25(31)28-19-8-10-32-15-19/h1-12,14-15,29-30H,13H2,(H2,27,28,31)
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130n/an/an/an/an/an/an/an/a



Celera



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 16: 3197-200 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q20P0X9Q
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM14870
PNG
(1-(3-fluorophenyl)-3-{[3-(2-hydroxy-3-{1H-pyrrolo[...)
Show SMILES Oc1c(cccc1-c1cccc(CNC(=O)Nc2cccc(F)c2)c1)-c1cc2cnccc2[nH]1
Show InChI InChI=1S/C27H21FN4O2/c28-20-6-2-7-21(14-20)31-27(34)30-15-17-4-1-5-18(12-17)22-8-3-9-23(26(22)33)25-13-19-16-29-11-10-24(19)32-25/h1-14,16,32-33H,15H2,(H2,30,31,34)
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130 -38.9n/an/an/an/an/a7.422



Celera



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 16: 3197-200 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q20P0X9Q
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM14887
PNG
(3-{[3-(2-hydroxy-3-{1H-pyrrolo[3,2-c]pyridin-2-yl}...)
Show SMILES Oc1c(cccc1-c1cccc(CNC(=O)Nc2cccnc2)c1)-c1cc2cnccc2[nH]1
Show InChI InChI=1S/C26H21N5O2/c32-25-21(7-2-8-22(25)24-13-19-15-28-11-9-23(19)31-24)18-5-1-4-17(12-18)14-29-26(33)30-20-6-3-10-27-16-20/h1-13,15-16,31-32H,14H2,(H2,29,30,33)
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155n/an/an/an/an/an/an/an/a



Celera



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 16: 3197-200 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q20P0X9Q
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM14884
PNG
(1-{[3-(2-hydroxy-3-{1H-pyrrolo[3,2-c]pyridin-2-yl}...)
Show SMILES Oc1c(cccc1-c1cccc(CNC(=O)Nc2cccs2)c1)-c1cc2cnccc2[nH]1
Show InChI InChI=1S/C25H20N4O2S/c30-24-19(6-2-7-20(24)22-13-18-15-26-10-9-21(18)28-22)17-5-1-4-16(12-17)14-27-25(31)29-23-8-3-11-32-23/h1-13,15,28,30H,14H2,(H2,27,29,31)
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160n/an/an/an/an/an/an/an/a



Celera



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 16: 3197-200 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q20P0X9Q
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM14882
PNG
(1-(4-acetylphenyl)-3-{[3-(2-hydroxy-3-{1H-pyrrolo[...)
Show SMILES CC(=O)c1ccc(NC(=O)NCc2cccc(c2)-c2cccc(-c3cc4cnccc4[nH]3)c2O)cc1
Show InChI InChI=1S/C29H24N4O3/c1-18(34)20-8-10-23(11-9-20)32-29(36)31-16-19-4-2-5-21(14-19)24-6-3-7-25(28(24)35)27-15-22-17-30-13-12-26(22)33-27/h2-15,17,33,35H,16H2,1H3,(H2,31,32,36)
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190n/an/an/an/an/an/an/an/a



Celera



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 16: 3197-200 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q20P0X9Q
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM14892
PNG
(3-hydroxy-N-{[3-(2-hydroxy-3-{1H-pyrrolo[3,2-c]pyr...)
Show SMILES OCC(C(=O)NCc1cccc(c1)-c1cccc(-c2cc3cnccc3[nH]2)c1O)c1ccccc1
Show InChI InChI=1S/C29H25N3O3/c33-18-25(20-7-2-1-3-8-20)29(35)31-16-19-6-4-9-21(14-19)23-10-5-11-24(28(23)34)27-15-22-17-30-13-12-26(22)32-27/h1-15,17,25,32-34H,16,18H2,(H,31,35)
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220n/an/an/an/an/an/an/an/a



Celera



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 16: 3197-200 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q20P0X9Q
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM14866
PNG
(3-{[3-(2-hydroxy-3-{1H-pyrrolo[3,2-c]pyridin-2-yl}...)
Show SMILES Oc1c(cccc1-c1cccc(CNC(=O)NCCc2ccccc2)c1)-c1cc2cnccc2[nH]1
Show InChI InChI=1S/C29H26N4O2/c34-28-24(10-5-11-25(28)27-17-23-19-30-14-13-26(23)33-27)22-9-4-8-21(16-22)18-32-29(35)31-15-12-20-6-2-1-3-7-20/h1-11,13-14,16-17,19,33-34H,12,15,18H2,(H2,31,32,35)
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270 -37.1n/an/an/an/an/a7.422



Celera



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 16: 3197-200 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q20P0X9Q
More data for this
Ligand-Target Pair
Tryptase delta


(Homo sapiens (Human))
BDBM50475861
PNG
(CHEMBL211733)
Show SMILES Cn1c(nc2ccc(cc12)C(=O)NCCOc1ccc(F)cc1)C(F)(F)c1nc2c(F)cc(F)cc2[nH]1
Show InChI InChI=1S/C25H18F5N5O2/c1-35-20-10-13(22(36)31-8-9-37-16-5-3-14(26)4-6-16)2-7-18(20)33-24(35)25(29,30)23-32-19-12-15(27)11-17(28)21(19)34-23/h2-7,10-12H,8-9H2,1H3,(H,31,36)(H,32,34)
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300n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Inhibition of mast cell tryptase


Bioorg Med Chem Lett 16: 4053-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.003
BindingDB Entry DOI: 10.7270/Q26H4M69
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM14874
PNG
(1-(3,4-difluorophenyl)-3-{[3-(2-hydroxy-3-{1H-pyrr...)
Show SMILES Oc1c(cccc1-c1cccc(CNC(=O)Nc2ccc(F)c(F)c2)c1)-c1cc2cnccc2[nH]1
Show InChI InChI=1S/C27H20F2N4O2/c28-22-8-7-19(13-23(22)29)32-27(35)31-14-16-3-1-4-17(11-16)20-5-2-6-21(26(20)34)25-12-18-15-30-10-9-24(18)33-25/h1-13,15,33-34H,14H2,(H2,31,32,35)
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330 -36.6n/an/an/an/an/a7.422



Celera



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 16: 3197-200 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q20P0X9Q
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM14865
PNG
(1-{[3-(2-hydroxy-3-{1H-pyrrolo[3,2-c]pyridin-2-yl}...)
Show SMILES CCCCCNC(=O)NCc1cccc(c1)-c1cccc(-c2cc3cnccc3[nH]2)c1O
Show InChI InChI=1S/C26H28N4O2/c1-2-3-4-12-28-26(32)29-16-18-7-5-8-19(14-18)21-9-6-10-22(25(21)31)24-15-20-17-27-13-11-23(20)30-24/h5-11,13-15,17,30-31H,2-4,12,16H2,1H3,(H2,28,29,32)
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335 -36.6n/an/an/an/an/a7.422



Celera



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 16: 3197-200 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q20P0X9Q
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM14867
PNG
(1-{[3-(2-hydroxy-3-{1H-pyrrolo[3,2-c]pyridin-2-yl}...)
Show SMILES Oc1c(cccc1-c1cccc(CNC(=O)NCCc2cccs2)c1)-c1cc2cnccc2[nH]1
Show InChI InChI=1S/C27H24N4O2S/c32-26-22(7-2-8-23(26)25-15-20-17-28-11-10-24(20)31-25)19-5-1-4-18(14-19)16-30-27(33)29-12-9-21-6-3-13-34-21/h1-8,10-11,13-15,17,31-32H,9,12,16H2,(H2,29,30,33)
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350 -36.5n/an/an/an/an/a7.422



Celera



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 16: 3197-200 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q20P0X9Q
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM14893
PNG
(3-hydroxy-N-{[3-(2-hydroxy-3-{1H-pyrrolo[3,2-c]pyr...)
Show SMILES OCC(C(=O)NCc1cccc(c1)-c1cccc(-c2cc3cnccc3[nH]2)c1O)c1cccnc1
Show InChI InChI=1S/C28H24N4O3/c33-17-24(20-6-3-10-29-15-20)28(35)31-14-18-4-1-5-19(12-18)22-7-2-8-23(27(22)34)26-13-21-16-30-11-9-25(21)32-26/h1-13,15-16,24,32-34H,14,17H2,(H,31,35)
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610n/an/an/an/an/an/an/an/a



Celera



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 16: 3197-200 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q20P0X9Q
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM14864
PNG
(5-azaindole analog 2 | {[3-(2-hydroxy-3-{1H-pyrrol...)
Show SMILES NC(=O)NCc1cccc(c1)-c1cccc(-c2cc3cnccc3[nH]2)c1O
Show InChI InChI=1S/C21H18N4O2/c22-21(27)24-11-13-3-1-4-14(9-13)16-5-2-6-17(20(16)26)19-10-15-12-23-8-7-18(15)25-19/h1-10,12,25-26H,11H2,(H3,22,24,27)
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800 -34.4n/an/an/an/an/a7.422



Celera



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 16: 3197-200 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q20P0X9Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor VII


(Homo sapiens (Human))
BDBM14875
PNG
(1-(3,5-difluorophenyl)-3-{[3-(2-hydroxy-3-{1H-pyrr...)
Show SMILES Oc1c(cccc1-c1cccc(CNC(=O)Nc2cc(F)cc(F)c2)c1)-c1cc2cnccc2[nH]1
Show InChI InChI=1S/C27H20F2N4O2/c28-19-11-20(29)13-21(12-19)32-27(35)31-14-16-3-1-4-17(9-16)22-5-2-6-23(26(22)34)25-10-18-15-30-8-7-24(18)33-25/h1-13,15,33-34H,14H2,(H2,31,32,35)
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830 -34.4n/an/an/an/an/a7.422



Celera



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 16: 3197-200 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q20P0X9Q
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM14894
PNG
(2-hydroxy-N-{[3-(2-hydroxy-3-{1H-pyrrolo[3,2-c]pyr...)
Show SMILES OC(C(=O)NCc1cccc(c1)-c1cccc(-c2cc3cnccc3[nH]2)c1O)c1ccccc1
Show InChI InChI=1S/C28H23N3O3/c32-26(19-7-2-1-3-8-19)28(34)30-16-18-6-4-9-20(14-18)22-10-5-11-23(27(22)33)25-15-21-17-29-13-12-24(21)31-25/h1-15,17,26,31-33H,16H2,(H,30,34)
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850n/an/an/an/an/an/an/an/a



Celera



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 16: 3197-200 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q20P0X9Q
More data for this
Ligand-Target Pair
Tryptase delta


(Homo sapiens (Human))
BDBM50475865
PNG
(CHEMBL212765)
Show SMILES Cn1c(nc2ccc(cc12)C(=O)NCCOc1ccc(F)cc1)C(F)(F)c1nc2c(F)c(O)c(F)cc2[nH]1
Show InChI InChI=1S/C25H18F5N5O3/c1-35-18-10-12(22(37)31-8-9-38-14-5-3-13(26)4-6-14)2-7-16(18)33-24(35)25(29,30)23-32-17-11-15(27)21(36)19(28)20(17)34-23/h2-7,10-11,36H,8-9H2,1H3,(H,31,37)(H,32,34)
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1.40E+3n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Inhibition of mast cell tryptase


Bioorg Med Chem Lett 16: 4053-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.003
BindingDB Entry DOI: 10.7270/Q26H4M69
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM14890
PNG
(5-azaindole analog 28 | N-{[3-(2-hydroxy-3-{1H-pyr...)
Show SMILES Oc1c(cccc1-c1cccc(CNC(=O)Cc2ccccc2)c1)-c1cc2cnccc2[nH]1
Show InChI InChI=1S/C28H23N3O2/c32-27(15-19-6-2-1-3-7-19)30-17-20-8-4-9-21(14-20)23-10-5-11-24(28(23)33)26-16-22-18-29-13-12-25(22)31-26/h1-14,16,18,31,33H,15,17H2,(H,30,32)
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2.00E+3n/an/an/an/an/an/an/an/a



Celera



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 16: 3197-200 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q20P0X9Q
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM14886
PNG
(3-{[3-(2-hydroxy-3-{1H-pyrrolo[3,2-c]pyridin-2-yl}...)
Show SMILES Oc1c(cccc1-c1cccc(CNC(=O)Nc2ccccn2)c1)-c1cc2cnccc2[nH]1
Show InChI InChI=1S/C26H21N5O2/c32-25-20(7-4-8-21(25)23-14-19-16-27-12-10-22(19)30-23)18-6-3-5-17(13-18)15-29-26(33)31-24-9-1-2-11-28-24/h1-14,16,30,32H,15H2,(H2,28,29,31,33)
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2.70E+3n/an/an/an/an/an/an/an/a



Celera



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 16: 3197-200 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q20P0X9Q
More data for this
Ligand-Target Pair
Tryptase delta


(Homo sapiens (Human))
BDBM50475864
PNG
(CHEMBL378085)
Show SMILES Cn1c(nc2ccc(cc12)C(N)=O)C(F)(F)c1nc2c(F)cc(F)cc2[nH]1
Show InChI InChI=1S/C17H11F4N5O/c1-26-12-4-7(14(22)27)2-3-10(12)24-16(26)17(20,21)15-23-11-6-8(18)5-9(19)13(11)25-15/h2-6H,1H3,(H2,22,27)(H,23,25)
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2.70E+3n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Inhibition of mast cell tryptase


Bioorg Med Chem Lett 16: 4053-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.003
BindingDB Entry DOI: 10.7270/Q26H4M69
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM14863
PNG
(({3-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-2...)
Show SMILES NC(=O)NCc1ccc(O)c(c1)-c1cccc(-c2nc3ccc(cc3[nH]2)C(N)=N)c1O
Show InChI InChI=1S/C22H20N6O3/c23-20(24)12-5-6-16-17(9-12)28-21(27-16)14-3-1-2-13(19(14)30)15-8-11(4-7-18(15)29)10-26-22(25)31/h1-9,29-30H,10H2,(H3,23,24)(H,27,28)(H3,25,26,31)
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2.70E+3 -31.5n/an/an/an/an/a7.422



Celera



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 16: 3197-200 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q20P0X9Q
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM14895
PNG
(5-azaindole analog 33 | N-{[3-(2-hydroxy-3-{1H-pyr...)
Show SMILES Oc1c(cccc1-c1cccc(CNC(=O)CCCc2ccccc2)c1)-c1cc2cnccc2[nH]1
Show InChI InChI=1S/C30H27N3O2/c34-29(14-5-9-21-7-2-1-3-8-21)32-19-22-10-4-11-23(17-22)25-12-6-13-26(30(25)35)28-18-24-20-31-16-15-27(24)33-28/h1-4,6-8,10-13,15-18,20,33,35H,5,9,14,19H2,(H,32,34)
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2.80E+3n/an/an/an/an/an/an/an/a



Celera



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 16: 3197-200 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q20P0X9Q
More data for this
Ligand-Target Pair
Serine protease 1


(Bos taurus (bovine))
BDBM14863
PNG
(({3-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-2...)
Show SMILES NC(=O)NCc1ccc(O)c(c1)-c1cccc(-c2nc3ccc(cc3[nH]2)C(N)=N)c1O
Show InChI InChI=1S/C22H20N6O3/c23-20(24)12-5-6-16-17(9-12)28-21(27-16)14-3-1-2-13(19(14)30)15-8-11(4-7-18(15)29)10-26-22(25)31/h1-9,29-30H,10H2,(H3,23,24)(H,27,28)(H3,25,26,31)
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3.60E+3 -30.8n/an/an/an/an/a7.422



Celera



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 16: 3197-200 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q20P0X9Q
More data for this
Ligand-Target Pair
Tryptase delta


(Homo sapiens (Human))
BDBM50475862
PNG
(CHEMBL379076)
Show SMILES Cn1c(nc2ccc(cc12)C(=O)NCCO)C(F)(F)c1nc2c(F)cc(F)cc2[nH]1
Show InChI InChI=1S/C19H15F4N5O2/c1-28-14-6-9(16(30)24-4-5-29)2-3-12(14)26-18(28)19(22,23)17-25-13-8-10(20)7-11(21)15(13)27-17/h2-3,6-8,29H,4-5H2,1H3,(H,24,30)(H,25,27)
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7.00E+3n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Inhibition of mast cell tryptase


Bioorg Med Chem Lett 16: 4053-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.003
BindingDB Entry DOI: 10.7270/Q26H4M69
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM14891
PNG
(2-(2,6-difluorophenyl)-N-{[3-(2-hydroxy-3-{1H-pyrr...)
Show SMILES Oc1c(cccc1-c1cccc(CNC(=O)Cc2c(F)cccc2F)c1)-c1cc2cnccc2[nH]1
Show InChI InChI=1S/C28H21F2N3O2/c29-23-8-3-9-24(30)22(23)14-27(34)32-15-17-4-1-5-18(12-17)20-6-2-7-21(28(20)35)26-13-19-16-31-11-10-25(19)33-26/h1-13,16,33,35H,14-15H2,(H,32,34)
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9.50E+3n/an/an/an/an/an/an/an/a



Celera



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 16: 3197-200 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q20P0X9Q
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM14888
PNG
(5-azaindole analog 26 | N-{[3-(2-hydroxy-3-{1H-pyr...)
Show SMILES Oc1c(cccc1-c1cccc(CNC(=O)N2CCCC2)c1)-c1cc2cnccc2[nH]1
Show InChI InChI=1S/C25H24N4O2/c30-24-20(7-4-8-21(24)23-14-19-16-26-10-9-22(19)28-23)18-6-3-5-17(13-18)15-27-25(31)29-11-1-2-12-29/h3-10,13-14,16,28,30H,1-2,11-12,15H2,(H,27,31)
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1.70E+4n/an/an/an/an/an/an/an/a



Celera



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 16: 3197-200 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q20P0X9Q
More data for this
Ligand-Target Pair
Serine protease 1


(Bos taurus (bovine))
BDBM14864
PNG
(5-azaindole analog 2 | {[3-(2-hydroxy-3-{1H-pyrrol...)
Show SMILES NC(=O)NCc1cccc(c1)-c1cccc(-c2cc3cnccc3[nH]2)c1O
Show InChI InChI=1S/C21H18N4O2/c22-21(27)24-11-13-3-1-4-14(9-13)16-5-2-6-17(20(16)26)19-10-15-12-23-8-7-18(15)25-19/h1-10,12,25-26H,11H2,(H3,22,24,27)
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4.65E+4 -24.5n/an/an/an/an/a7.422



Celera



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 16: 3197-200 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q20P0X9Q
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM14864
PNG
(5-azaindole analog 2 | {[3-(2-hydroxy-3-{1H-pyrrol...)
Show SMILES NC(=O)NCc1cccc(c1)-c1cccc(-c2cc3cnccc3[nH]2)c1O
Show InChI InChI=1S/C21H18N4O2/c22-21(27)24-11-13-3-1-4-14(9-13)16-5-2-6-17(20(16)26)19-10-15-12-23-8-7-18(15)25-19/h1-10,12,25-26H,11H2,(H3,22,24,27)
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7.15E+4 -23.4n/an/an/an/an/a7.422



Celera



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 16: 3197-200 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q20P0X9Q
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM14863
PNG
(({3-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-2...)
Show SMILES NC(=O)NCc1ccc(O)c(c1)-c1cccc(-c2nc3ccc(cc3[nH]2)C(N)=N)c1O
Show InChI InChI=1S/C22H20N6O3/c23-20(24)12-5-6-16-17(9-12)28-21(27-16)14-3-1-2-13(19(14)30)15-8-11(4-7-18(15)29)10-26-22(25)31/h1-9,29-30H,10H2,(H3,23,24)(H,27,28)(H3,25,26,31)
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9.00E+4 -22.9n/an/an/an/an/a7.422



Celera



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 16: 3197-200 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q20P0X9Q
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM14864
PNG
(5-azaindole analog 2 | {[3-(2-hydroxy-3-{1H-pyrrol...)
Show SMILES NC(=O)NCc1cccc(c1)-c1cccc(-c2cc3cnccc3[nH]2)c1O
Show InChI InChI=1S/C21H18N4O2/c22-21(27)24-11-13-3-1-4-14(9-13)16-5-2-6-17(20(16)26)19-10-15-12-23-8-7-18(15)25-19/h1-10,12,25-26H,11H2,(H3,22,24,27)
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1.25E+5 -22.1n/an/an/an/an/a7.422



Celera



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 16: 3197-200 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q20P0X9Q
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM14889
PNG
(5-azaindole analog 27 | N-{[3-(2-hydroxy-3-{1H-pyr...)
Show SMILES CN1CCN(CC1)C(=O)NCc1cccc(c1)-c1cccc(-c2cc3cnccc3[nH]2)c1O
Show InChI InChI=1S/C26H27N5O2/c1-30-10-12-31(13-11-30)26(33)28-16-18-4-2-5-19(14-18)21-6-3-7-22(25(21)32)24-15-20-17-27-9-8-23(20)29-24/h2-9,14-15,17,29,32H,10-13,16H2,1H3,(H,28,33)
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1.30E+5n/an/an/an/an/an/an/an/a



Celera



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 16: 3197-200 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q20P0X9Q
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))
BDBM50463712
PNG
(CHEMBL4247248)
Show SMILES Cc1cc(-c2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)c2c(N)onc2n1
Show InChI InChI=1S/C21H15ClF3N5O2/c1-10-8-14(17-18(26)32-30-19(17)27-10)11-2-4-12(5-3-11)28-20(31)29-13-6-7-16(22)15(9-13)21(23,24)25/h2-9H,26H2,1H3,(H2,28,29,31)
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n/an/a 5.60n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.116937
BindingDB Entry DOI: 10.7270/Q27S7SRR
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))
BDBM21079
PNG
(1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(2-fluoro-...)
Show SMILES Cc1ccc(F)c(NC(=O)Nc2ccc(cc2)-c2cccc3[nH]nc(N)c23)c1
Show InChI InChI=1S/C21H18FN5O/c1-12-5-10-16(22)18(11-12)25-21(28)24-14-8-6-13(7-9-14)15-3-2-4-17-19(15)20(23)27-26-17/h2-11H,1H3,(H3,23,26,27)(H2,24,25,28)
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n/an/a 12n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.116937
BindingDB Entry DOI: 10.7270/Q27S7SRR
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50483944
PNG
(CHEMBL1797105)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1ccc(N[C@H](c2ccc(F)cc2)C(C)(C)O)nn1 |r|
Show InChI InChI=1S/C25H26FN5O2/c1-16-14-31(15-27-16)21-11-7-18(13-22(21)33-4)20-10-12-23(30-29-20)28-24(25(2,3)32)17-5-8-19(26)9-6-17/h5-15,24,32H,1-4H3,(H,28,30)/t24-/m1/s1
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n/an/a 40n/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation ...


Bioorg Med Chem Lett 21: 4016-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.143
BindingDB Entry DOI: 10.7270/Q2VH5RPH
More data for this
Ligand-Target Pair
Presenilin-1


(Homo sapiens (Human))
BDBM50483946
PNG
(CHEMBL1797111)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cc(C(C)C)c(N[C@@H](C)c2ccc(F)cc2)nn1 |r|
Show InChI InChI=1S/C26H28FN5O/c1-16(2)22-13-23(30-31-26(22)29-18(4)19-6-9-21(27)10-7-19)20-8-11-24(25(12-20)33-5)32-14-17(3)28-15-32/h6-16,18H,1-5H3,(H,29,31)/t18-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of gamma-secretase in human SHSY5Y cells expressing Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta 42 formation ...


Bioorg Med Chem Lett 21: 4016-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.143
BindingDB Entry DOI: 10.7270/Q2VH5RPH
More data for this
Ligand-Target Pair
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