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Compile Data Set for Download or QSAR

Found 167 hits from Celera Genomics   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Plasma kallikrein (KLKB1)


(Homo sapiens (Human))
BDBM50180517
PNG
(2-[5-(5-carbamimidoyl-1H-benzoimidazol-2-yl)-3'-ca...)
Show SMILES NC(=N)c1ccc2nc([nH]c2c1)-c1cc(cc(-c2cccc(c2)C(N)=O)c1O)C(CC(O)=O)C(O)=O
Show InChI InChI=1S/C25H21N5O6/c26-22(27)12-4-5-18-19(9-12)30-24(29-18)17-8-14(16(25(35)36)10-20(31)32)7-15(21(17)33)11-2-1-3-13(6-11)23(28)34/h1-9,16,33H,10H2,(H3,26,27)(H2,28,34)(H,29,30)(H,31,32)(H,35,36)
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0.5n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Binding affinity to plasma kallikrein


Bioorg Med Chem Lett 16: 2034-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.060
BindingDB Entry DOI: 10.7270/Q2P55N3N
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM50188295
PNG
((R,S)-4-methyl-2-[3'-(2-piperazin-1-yl-thiazol-4-y...)
Show SMILES CC(C)CC(C(=O)NCC#N)c1cccc(c1)-c1cccc(c1)-c1csc(n1)N1CCNCC1
Show InChI InChI=1S/C27H31N5OS/c1-19(2)15-24(26(33)30-10-9-28)22-7-3-5-20(16-22)21-6-4-8-23(17-21)25-18-34-27(31-25)32-13-11-29-12-14-32/h3-8,16-19,24,29H,10-15H2,1-2H3,(H,30,33)
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0.800n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin K


Bioorg Med Chem Lett 16: 4296-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.061
BindingDB Entry DOI: 10.7270/Q2KW5FNN
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM50181921
PNG
(2-[5-(5-carbamimidoyl-1H-indol-2-yl)-6-hydroxy-3'-...)
Show SMILES NC(=N)c1ccc2[nH]c(cc2c1)-c1cc(cc(c1O)-c1cccc(c1)[N+]([O-])=O)C(CC(O)=O)C(O)=O
Show InChI InChI=1S/C25H20N4O7/c26-24(27)13-4-5-20-15(6-13)10-21(28-20)19-9-14(18(25(33)34)11-22(30)31)8-17(23(19)32)12-2-1-3-16(7-12)29(35)36/h1-10,18,28,32H,11H2,(H3,26,27)(H,30,31)(H,33,34)
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1n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Binding affinity to factor7a/TF complex


Bioorg Med Chem Lett 16: 2243-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.037
BindingDB Entry DOI: 10.7270/Q2GB23NX
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM50189939
PNG
(5-(4-amino-1H-pyrrolo[3,2-c]pyridin-2-yl)-6-hydrox...)
Show SMILES Nc1nccc2[nH]c(cc12)-c1cc(cc(-c2cccc(CNC(=O)[C@@H](O)Cc3ccccc3)c2)c1O)C(O)=O
Show InChI InChI=1S/C30H26N4O5/c31-28-23-15-25(34-24(23)9-10-32-28)22-14-20(30(38)39)13-21(27(22)36)19-8-4-7-18(11-19)16-33-29(37)26(35)12-17-5-2-1-3-6-17/h1-11,13-15,26,34-36H,12,16H2,(H2,31,32)(H,33,37)(H,38,39)/t26-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Binding affinity to f7a/TF complex


Bioorg Med Chem Lett 16: 4567-70 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.016
BindingDB Entry DOI: 10.7270/Q2NG4Q67
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM50188296
PNG
((R)-2-{3'-[2-(4-tert-butyl-piperazin-1-yl)-thiazol...)
Show SMILES CC(C)C[C@@H](C(=O)NCC#N)c1cccc(c1)-c1cccc(c1)-c1csc(n1)N1CCN(CC1)C(C)(C)C
Show InChI InChI=1S/C31H39N5OS/c1-22(2)18-27(29(37)33-13-12-32)25-10-6-8-23(19-25)24-9-7-11-26(20-24)28-21-38-30(34-28)35-14-16-36(17-15-35)31(3,4)5/h6-11,19-22,27H,13-18H2,1-5H3,(H,33,37)/t27-/m1/s1
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1.30n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin K


Bioorg Med Chem Lett 16: 4296-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.061
BindingDB Entry DOI: 10.7270/Q2KW5FNN
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM50188297
PNG
((R,S)-4-methyl-2-{3'-[2-(4-methyl-piperazin-1-yl)-...)
Show SMILES CC(C)CC(C(=O)NCC#N)c1cccc(c1)-c1cccc(c1)-c1csc(n1)N1CCN(C)CC1
Show InChI InChI=1S/C28H33N5OS/c1-20(2)16-25(27(34)30-11-10-29)23-8-4-6-21(17-23)22-7-5-9-24(18-22)26-19-35-28(31-26)33-14-12-32(3)13-15-33/h4-9,17-20,25H,11-16H2,1-3H3,(H,30,34)
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1.30n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin K


Bioorg Med Chem Lett 16: 4296-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.061
BindingDB Entry DOI: 10.7270/Q2KW5FNN
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM50180400
PNG
(2-[5-(5-carbamimidoyl-1H-benzoimidazol-2-yl)-6,2'-...)
Show SMILES NC(=O)NCc1ccc(O)c(c1)-c1cc(cc(-c2nc3ccc(cc3[nH]2)C(N)=N)c1O)C(CC(O)=O)C(O)=O
Show InChI InChI=1S/C26H24N6O7/c27-23(28)12-2-3-18-19(8-12)32-24(31-18)17-7-13(14(25(37)38)9-21(34)35)6-16(22(17)36)15-5-11(1-4-20(15)33)10-30-26(29)39/h1-8,14,33,36H,9-10H2,(H3,27,28)(H,31,32)(H,34,35)(H,37,38)(H3,29,30,39)
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2n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Binding affinity to F7a/TF complex


Bioorg Med Chem Lett 16: 2037-41 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.059
BindingDB Entry DOI: 10.7270/Q2639PBP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM50181916
PNG
(CHEMBL206168 | [5-(5-carbamimidoyl-1H-benzoimidazo...)
Show SMILES NC(=N)c1ccc2nc([nH]c2c1)-c1cc(CC(O)=O)cc(c1O)-c1cc(F)ccc1O
Show InChI InChI=1S/C22H17FN4O4/c23-12-2-4-18(28)13(9-12)14-5-10(7-19(29)30)6-15(20(14)31)22-26-16-3-1-11(21(24)25)8-17(16)27-22/h1-6,8-9,28,31H,7H2,(H3,24,25)(H,26,27)(H,29,30)
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2n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Binding affinity to factor7a/TF complex


Bioorg Med Chem Lett 16: 2243-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.037
BindingDB Entry DOI: 10.7270/Q2GB23NX
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens)
BDBM50411015
PNG
(CHEMBL539086)
Show SMILES NCCCC[C@H](NC(=O)c1ccco1)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1
Show InChI InChI=1S/C28H28Cl2N4O5/c29-21-11-8-19(16-22(21)30)12-15-37-20-9-6-18(7-10-20)17-25-33-27(34-39-25)26(35)23(4-1-2-13-31)32-28(36)24-5-3-14-38-24/h3,5-11,14,16,23H,1-2,4,12-13,15,17,31H2,(H,32,36)/t23-/m0/s1
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2.30n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Inhibition of human B tryptase


Bioorg Med Chem Lett 16: 3434-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.013
BindingDB Entry DOI: 10.7270/Q2G44RHP
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens)
BDBM50411006
PNG
(CHEMBL539088)
Show SMILES NCCCC[C@H](NC(=O)c1ccc(F)cc1)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1
Show InChI InChI=1S/C30H29Cl2FN4O4/c31-24-13-6-20(17-25(24)32)14-16-40-23-11-4-19(5-12-23)18-27-36-29(37-41-27)28(38)26(3-1-2-15-34)35-30(39)21-7-9-22(33)10-8-21/h4-13,17,26H,1-3,14-16,18,34H2,(H,35,39)/t26-/m0/s1
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2.5n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Inhibition of human B tryptase


Bioorg Med Chem Lett 16: 3434-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.013
BindingDB Entry DOI: 10.7270/Q2G44RHP
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM50189938
PNG
(2-{5-(4-amino-1H-pyrrolo[3,2-c]pyridin-2-yl)-3'-[3...)
Show SMILES CC(C)(C(O)=O)c1cc(-c2cc3c(N)nccc3[nH]2)c(O)c(c1)-c1cccc(CNC(=O)Nc2c(F)cccc2F)c1
Show InChI InChI=1S/C31H27F2N5O4/c1-31(2,29(40)41)18-12-19(27(39)20(13-18)25-14-21-24(37-25)9-10-35-28(21)34)17-6-3-5-16(11-17)15-36-30(42)38-26-22(32)7-4-8-23(26)33/h3-14,37,39H,15H2,1-2H3,(H2,34,35)(H,40,41)(H2,36,38,42)
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2.60n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Binding affinity to f7a/TF complex


Bioorg Med Chem Lett 16: 4567-70 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.016
BindingDB Entry DOI: 10.7270/Q2NG4Q67
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens)
BDBM50411011
PNG
(CHEMBL537868)
Show SMILES NCCCC[C@H](NC(=O)C(F)(F)F)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1
Show InChI InChI=1S/C25H25Cl2F3N4O4/c26-18-9-6-16(13-19(18)27)10-12-37-17-7-4-15(5-8-17)14-21-33-23(34-38-21)22(35)20(3-1-2-11-31)32-24(36)25(28,29)30/h4-9,13,20H,1-3,10-12,14,31H2,(H,32,36)/t20-/m0/s1
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2.90n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Inhibition of human B tryptase


Bioorg Med Chem Lett 16: 3434-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.013
BindingDB Entry DOI: 10.7270/Q2G44RHP
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM50188298
PNG
((R)-2-{3'-[2-(3-dimethylamino-pyrrolidin-1-yl)-thi...)
Show SMILES CC(C)C[C@@H](C(=O)NCC#N)c1cccc(c1)-c1cccc(c1)-c1csc(n1)N1CCC(C1)N(C)C
Show InChI InChI=1S/C29H35N5OS/c1-20(2)15-26(28(35)31-13-12-30)23-9-5-7-21(16-23)22-8-6-10-24(17-22)27-19-36-29(32-27)34-14-11-25(18-34)33(3)4/h5-10,16-17,19-20,25-26H,11,13-15,18H2,1-4H3,(H,31,35)/t25?,26-/m1/s1
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3n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin K


Bioorg Med Chem Lett 16: 4296-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.061
BindingDB Entry DOI: 10.7270/Q2KW5FNN
More data for this
Ligand-Target Pair
Plasma kallikrein (KLKB1)


(Homo sapiens (Human))
BDBM14921
PNG
(2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-4-h...)
Show SMILES NC(=N)c1ccc2nc([nH]c2c1)-c1cc(cc(-c2cccc(O)c2)c1O)C(CC(O)=O)C(O)=O
Show InChI InChI=1S/C24H20N4O6/c25-22(26)12-4-5-18-19(9-12)28-23(27-18)17-8-13(16(24(33)34)10-20(30)31)7-15(21(17)32)11-2-1-3-14(29)6-11/h1-9,16,29,32H,10H2,(H3,25,26)(H,27,28)(H,30,31)(H,33,34)
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3n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Binding affinity to plasma kallikrein


Bioorg Med Chem Lett 16: 2034-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.060
BindingDB Entry DOI: 10.7270/Q2P55N3N
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM13778
PNG
(2-[3-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxy-5-(...)
Show SMILES NC(=N)c1ccc2[nH]c(cc2c1)-c1cc(CC(O)=O)cc(c1O)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C23H18N4O5/c24-23(25)14-4-5-19-15(9-14)11-20(26-19)18-7-12(8-21(28)29)6-17(22(18)30)13-2-1-3-16(10-13)27(31)32/h1-7,9-11,26,30H,8H2,(H3,24,25)(H,28,29)
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3n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Binding affinity to factor7a/TF complex


Bioorg Med Chem Lett 16: 2243-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.037
BindingDB Entry DOI: 10.7270/Q2GB23NX
More data for this
Ligand-Target Pair
Plasma kallikrein (KLKB1)


(Homo sapiens (Human))
BDBM14917
PNG
(2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-5-(...)
Show SMILES NC(=N)c1ccc2nc([nH]c2c1)-c1cc(cc(-c2cccc(Cl)c2)c1O)C(CC(O)=O)C(O)=O
Show InChI InChI=1S/C24H19ClN4O5/c25-14-3-1-2-11(6-14)15-7-13(16(24(33)34)10-20(30)31)8-17(21(15)32)23-28-18-5-4-12(22(26)27)9-19(18)29-23/h1-9,16,32H,10H2,(H3,26,27)(H,28,29)(H,30,31)(H,33,34)
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3n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Binding affinity to plasma kallikrein


Bioorg Med Chem Lett 16: 2034-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.060
BindingDB Entry DOI: 10.7270/Q2P55N3N
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens)
BDBM50411017
PNG
(CHEMBL539603)
Show SMILES NCCCC[C@H](NC(=O)c1ccc(F)cc1F)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1
Show InChI InChI=1S/C30H28Cl2F2N4O4/c31-23-11-6-19(15-24(23)32)12-14-41-21-8-4-18(5-9-21)16-27-37-29(38-42-27)28(39)26(3-1-2-13-35)36-30(40)22-10-7-20(33)17-25(22)34/h4-11,15,17,26H,1-3,12-14,16,35H2,(H,36,40)/t26-/m0/s1
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3.25n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Inhibition of human B tryptase


Bioorg Med Chem Lett 16: 3434-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.013
BindingDB Entry DOI: 10.7270/Q2G44RHP
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM50188293
PNG
((R,S)-4-methyl-2-[4'-(2-piperazin-1-yl-thiazol-4-y...)
Show SMILES CC(C)CC(C(=O)NCC#N)c1cccc(c1)-c1ccc(cc1)-c1csc(n1)N1CCNCC1
Show InChI InChI=1S/C27H31N5OS/c1-19(2)16-24(26(33)30-11-10-28)23-5-3-4-22(17-23)20-6-8-21(9-7-20)25-18-34-27(31-25)32-14-12-29-13-15-32/h3-9,17-19,24,29H,11-16H2,1-2H3,(H,30,33)
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3.5n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin K


Bioorg Med Chem Lett 16: 4296-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.061
BindingDB Entry DOI: 10.7270/Q2KW5FNN
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens)
BDBM50411009
PNG
(CHEMBL538574)
Show SMILES COCC(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1
Show InChI InChI=1S/C26H30Cl2N4O5/c1-35-16-23(33)30-22(4-2-3-12-29)25(34)26-31-24(37-32-26)15-17-5-8-19(9-6-17)36-13-11-18-7-10-20(27)21(28)14-18/h5-10,14,22H,2-4,11-13,15-16,29H2,1H3,(H,30,33)/t22-/m0/s1
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3.70n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Inhibition of human B tryptase


Bioorg Med Chem Lett 16: 3434-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.013
BindingDB Entry DOI: 10.7270/Q2G44RHP
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens)
BDBM50411002
PNG
(CHEMBL556994)
Show SMILES CC(C)(C)C(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1
Show InChI InChI=1S/C28H34Cl2N4O4/c1-28(2,3)27(36)32-23(6-4-5-14-31)25(35)26-33-24(38-34-26)17-18-7-10-20(11-8-18)37-15-13-19-9-12-21(29)22(30)16-19/h7-12,16,23H,4-6,13-15,17,31H2,1-3H3,(H,32,36)/t23-/m0/s1
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3.75n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Inhibition of human B tryptase


Bioorg Med Chem Lett 16: 3434-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.013
BindingDB Entry DOI: 10.7270/Q2G44RHP
More data for this
Ligand-Target Pair
Plasma kallikrein (KLKB1)


(Homo sapiens (Human))
BDBM14914
PNG
(2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-4-h...)
Show SMILES Cc1cccc(c1)-c1cc(cc(-c2nc3ccc(cc3[nH]2)C(N)=N)c1O)C(CC(O)=O)C(O)=O
Show InChI InChI=1S/C25H22N4O5/c1-12-3-2-4-13(7-12)16-8-15(17(25(33)34)11-21(30)31)9-18(22(16)32)24-28-19-6-5-14(23(26)27)10-20(19)29-24/h2-10,17,32H,11H2,1H3,(H3,26,27)(H,28,29)(H,30,31)(H,33,34)
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4n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Binding affinity to plasma kallikrein


Bioorg Med Chem Lett 16: 2034-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.060
BindingDB Entry DOI: 10.7270/Q2P55N3N
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM14898
PNG
(2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-5-(...)
Show SMILES NC(=N)c1ccc2nc([nH]c2c1)-c1cc(cc(c1O)-c1cc(F)ccc1O)C(CC(O)=O)C(O)=O
Show InChI InChI=1S/C24H19FN4O6/c25-12-2-4-19(30)14(8-12)15-5-11(13(24(34)35)9-20(31)32)6-16(21(15)33)23-28-17-3-1-10(22(26)27)7-18(17)29-23/h1-8,13,30,33H,9H2,(H3,26,27)(H,28,29)(H,31,32)(H,34,35)
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4n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Binding affinity to F7a/TF complex


Bioorg Med Chem Lett 16: 2037-41 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.059
BindingDB Entry DOI: 10.7270/Q2639PBP
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM14898
PNG
(2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-5-(...)
Show SMILES NC(=N)c1ccc2nc([nH]c2c1)-c1cc(cc(c1O)-c1cc(F)ccc1O)C(CC(O)=O)C(O)=O
Show InChI InChI=1S/C24H19FN4O6/c25-12-2-4-19(30)14(8-12)15-5-11(13(24(34)35)9-20(31)32)6-16(21(15)33)23-28-17-3-1-10(22(26)27)7-18(17)29-23/h1-8,13,30,33H,9H2,(H3,26,27)(H,28,29)(H,31,32)(H,34,35)
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4n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Binding affinity to factor7a/TF complex


Bioorg Med Chem Lett 16: 2243-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.037
BindingDB Entry DOI: 10.7270/Q2GB23NX
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM24621
PNG
(CG-003 | N-{2-[4-(hydroxycarbamoyl)phenoxy]ethyl}-...)
Show SMILES ONC(=O)c1ccc(OCCNC(=O)c2cc3ccccc3o2)cc1
Show InChI InChI=1S/C18H16N2O5/c21-17(20-23)12-5-7-14(8-6-12)24-10-9-19-18(22)16-11-13-3-1-2-4-15(13)25-16/h1-8,11,23H,9-10H2,(H,19,22)(H,20,21)
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4 -11.3n/an/an/an/an/a7.422



Celera Genomics



Assay Description
HDAC activity was measured using a continuous trypsin-coupled assay. For inhibitor characterization, measurements were done using 96-well assay plat...


Mol Cancer Ther 5: 1309-17 (2006)


Article DOI: 10.1158/1535-7163.MCT-05-0442
BindingDB Entry DOI: 10.7270/Q2DF6PJJ
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM50181919
PNG
(2-[5-(5-carbamimidoyl-1H-benzoimidazol-2-yl)-5'-fl...)
Show SMILES NC(=N)c1ccc2nc([nH]c2c1)-c1cc(CC(CC(O)=O)C(O)=O)cc(c1O)-c1cc(F)ccc1O
Show InChI InChI=1S/C25H21FN4O6/c26-14-2-4-20(31)15(10-14)16-6-11(5-13(25(35)36)9-21(32)33)7-17(22(16)34)24-29-18-3-1-12(23(27)28)8-19(18)30-24/h1-4,6-8,10,13,31,34H,5,9H2,(H3,27,28)(H,29,30)(H,32,33)(H,35,36)
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4n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Binding affinity to factor7a/TF complex


Bioorg Med Chem Lett 16: 2243-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.037
BindingDB Entry DOI: 10.7270/Q2GB23NX
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens)
BDBM50411013
PNG
(CHEMBL534493)
Show SMILES NCCCC[C@H](NC(=O)C1CC1)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1
Show InChI InChI=1S/C27H30Cl2N4O4/c28-21-11-6-18(15-22(21)29)12-14-36-20-9-4-17(5-10-20)16-24-32-26(33-37-24)25(34)23(3-1-2-13-30)31-27(35)19-7-8-19/h4-6,9-11,15,19,23H,1-3,7-8,12-14,16,30H2,(H,31,35)/t23-/m0/s1
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4.60n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Inhibition of human B tryptase


Bioorg Med Chem Lett 16: 3434-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.013
BindingDB Entry DOI: 10.7270/Q2G44RHP
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens)
BDBM50410996
PNG
(CHEMBL537647)
Show SMILES CCOC(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1
Show InChI InChI=1S/C26H30Cl2N4O5/c1-2-35-26(34)30-22(5-3-4-13-29)24(33)25-31-23(37-32-25)16-17-6-9-19(10-7-17)36-14-12-18-8-11-20(27)21(28)15-18/h6-11,15,22H,2-5,12-14,16,29H2,1H3,(H,30,34)/t22-/m0/s1
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4.70n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Inhibition of human B tryptase


Bioorg Med Chem Lett 16: 3434-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.013
BindingDB Entry DOI: 10.7270/Q2G44RHP
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM50188294
PNG
((R)-4-methyl-2-[3'-(2-piperazin-1-ylmethyl-thiazol...)
Show SMILES CC(C)C[C@@H](C(=O)NCC#N)c1cccc(c1)-c1cccc(c1)-c1csc(CN2CCNCC2)n1
Show InChI InChI=1S/C28H33N5OS/c1-20(2)15-25(28(34)31-10-9-29)23-7-3-5-21(16-23)22-6-4-8-24(17-22)26-19-35-27(32-26)18-33-13-11-30-12-14-33/h3-8,16-17,19-20,25,30H,10-15,18H2,1-2H3,(H,31,34)/t25-/m1/s1
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4.80n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin K


Bioorg Med Chem Lett 16: 4296-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.061
BindingDB Entry DOI: 10.7270/Q2KW5FNN
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens)
BDBM50411005
PNG
(CHEMBL537646)
Show SMILES CC(C)OC(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1
Show InChI InChI=1S/C27H32Cl2N4O5/c1-17(2)37-27(35)31-23(5-3-4-13-30)25(34)26-32-24(38-33-26)16-18-6-9-20(10-7-18)36-14-12-19-8-11-21(28)22(29)15-19/h6-11,15,17,23H,3-5,12-14,16,30H2,1-2H3,(H,31,35)/t23-/m0/s1
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5n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Inhibition of human B tryptase


Bioorg Med Chem Lett 16: 3434-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.013
BindingDB Entry DOI: 10.7270/Q2G44RHP
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens)
BDBM50411019
PNG
(CHEMBL558199)
Show SMILES COCCOC(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1
Show InChI InChI=1S/C27H32Cl2N4O6/c1-36-14-15-38-27(35)31-23(4-2-3-12-30)25(34)26-32-24(39-33-26)17-18-5-8-20(9-6-18)37-13-11-19-7-10-21(28)22(29)16-19/h5-10,16,23H,2-4,11-15,17,30H2,1H3,(H,31,35)/t23-/m0/s1
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5n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Inhibition of human B tryptase


Bioorg Med Chem Lett 16: 3434-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.013
BindingDB Entry DOI: 10.7270/Q2G44RHP
More data for this
Ligand-Target Pair
Plasma kallikrein (KLKB1)


(Homo sapiens (Human))
BDBM50180516
PNG
(2-[5-(5-carbamimidoyl-1H-benzoimidazol-2-yl)-6-hyd...)
Show SMILES COc1cccc(c1)-c1cc(cc(-c2nc3ccc(cc3[nH]2)C(N)=N)c1O)C(CC(O)=O)C(O)=O
Show InChI InChI=1S/C25H22N4O6/c1-35-15-4-2-3-12(7-15)16-8-14(17(25(33)34)11-21(30)31)9-18(22(16)32)24-28-19-6-5-13(23(26)27)10-20(19)29-24/h2-10,17,32H,11H2,1H3,(H3,26,27)(H,28,29)(H,30,31)(H,33,34)
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5n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Binding affinity to plasma kallikrein


Bioorg Med Chem Lett 16: 2034-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.060
BindingDB Entry DOI: 10.7270/Q2P55N3N
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens)
BDBM50187800
PNG
((S)-ethyl 1-(5-(4-phenethoxybenzyl)-1,2,4-oxadiazo...)
Show SMILES CCOC(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(OCCc3ccccc3)cc2)n1
Show InChI InChI=1S/C26H32N4O5/c1-2-33-26(32)28-22(10-6-7-16-27)24(31)25-29-23(35-30-25)18-20-11-13-21(14-12-20)34-17-15-19-8-4-3-5-9-19/h3-5,8-9,11-14,22H,2,6-7,10,15-18,27H2,1H3,(H,28,32)/t22-/m0/s1
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5.40n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Binding affinity to human tryptase beta2


Bioorg Med Chem Lett 16: 4085-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.088
BindingDB Entry DOI: 10.7270/Q2X929W7
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens)
BDBM50187800
PNG
((S)-ethyl 1-(5-(4-phenethoxybenzyl)-1,2,4-oxadiazo...)
Show SMILES CCOC(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(OCCc3ccccc3)cc2)n1
Show InChI InChI=1S/C26H32N4O5/c1-2-33-26(32)28-22(10-6-7-16-27)24(31)25-29-23(35-30-25)18-20-11-13-21(14-12-20)34-17-15-19-8-4-3-5-9-19/h3-5,8-9,11-14,22H,2,6-7,10,15-18,27H2,1H3,(H,28,32)/t22-/m0/s1
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5.40n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Inhibition of human B tryptase


Bioorg Med Chem Lett 16: 3434-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.013
BindingDB Entry DOI: 10.7270/Q2G44RHP
More data for this
Ligand-Target Pair
Tryptase alpha/beta-1


(Rattus norvegicus)
BDBM50187800
PNG
((S)-ethyl 1-(5-(4-phenethoxybenzyl)-1,2,4-oxadiazo...)
Show SMILES CCOC(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(OCCc3ccccc3)cc2)n1
Show InChI InChI=1S/C26H32N4O5/c1-2-33-26(32)28-22(10-6-7-16-27)24(31)25-29-23(35-30-25)18-20-11-13-21(14-12-20)34-17-15-19-8-4-3-5-9-19/h3-5,8-9,11-14,22H,2,6-7,10,15-18,27H2,1H3,(H,28,32)/t22-/m0/s1
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5.5n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Binding affinity to rat tryptase


Bioorg Med Chem Lett 16: 4085-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.088
BindingDB Entry DOI: 10.7270/Q2X929W7
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens)
BDBM50411001
PNG
(CHEMBL558763)
Show SMILES NCCCC[C@H](NC(=O)N1CCOCC1)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1
Show InChI InChI=1S/C28H33Cl2N5O5/c29-22-9-6-20(17-23(22)30)10-14-39-21-7-4-19(5-8-21)18-25-33-27(34-40-25)26(36)24(3-1-2-11-31)32-28(37)35-12-15-38-16-13-35/h4-9,17,24H,1-3,10-16,18,31H2,(H,32,37)/t24-/m0/s1
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5.70n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Inhibition of human B tryptase


Bioorg Med Chem Lett 16: 3434-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.013
BindingDB Entry DOI: 10.7270/Q2G44RHP
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens)
BDBM50411008
PNG
(CHEMBL535836)
Show SMILES NCCCC[C@H](NC(=O)c1cccc(F)c1)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1
Show InChI InChI=1S/C30H29Cl2FN4O4/c31-24-12-9-20(16-25(24)32)13-15-40-23-10-7-19(8-11-23)17-27-36-29(37-41-27)28(38)26(6-1-2-14-34)35-30(39)21-4-3-5-22(33)18-21/h3-5,7-12,16,18,26H,1-2,6,13-15,17,34H2,(H,35,39)/t26-/m0/s1
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5.80n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Inhibition of human B tryptase


Bioorg Med Chem Lett 16: 3434-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.013
BindingDB Entry DOI: 10.7270/Q2G44RHP
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM24620
PNG
(CG-002 | N-{2-[4-(hydroxycarbamoyl)phenoxy]ethyl}n...)
Show SMILES ONC(=O)c1ccc(OCCNC(=O)c2ccc3ccccc3c2)cc1
Show InChI InChI=1S/C20H18N2O4/c23-19(17-6-5-14-3-1-2-4-16(14)13-17)21-11-12-26-18-9-7-15(8-10-18)20(24)22-25/h1-10,13,25H,11-12H2,(H,21,23)(H,22,24)
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6 -11.1n/an/an/an/an/a7.422



Celera Genomics



Assay Description
HDAC activity was measured using a continuous trypsin-coupled assay. For inhibitor characterization, measurements were done using 96-well assay plat...


Mol Cancer Ther 5: 1309-17 (2006)


Article DOI: 10.1158/1535-7163.MCT-05-0442
BindingDB Entry DOI: 10.7270/Q2DF6PJJ
More data for this
Ligand-Target Pair
Plasma kallikrein (KLKB1)


(Homo sapiens (Human))
BDBM14912
PNG
(2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-5-(...)
Show SMILES CC(=O)c1cccc(c1)-c1cc(cc(-c2nc3ccc(cc3[nH]2)C(N)=N)c1O)C(CC(O)=O)C(O)=O
Show InChI InChI=1S/C26H22N4O6/c1-12(31)13-3-2-4-14(7-13)17-8-16(18(26(35)36)11-22(32)33)9-19(23(17)34)25-29-20-6-5-15(24(27)28)10-21(20)30-25/h2-10,18,34H,11H2,1H3,(H3,27,28)(H,29,30)(H,32,33)(H,35,36)
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6n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Binding affinity to plasma kallikrein


Bioorg Med Chem Lett 16: 2034-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.060
BindingDB Entry DOI: 10.7270/Q2P55N3N
More data for this
Ligand-Target Pair
Plasma kallikrein (KLKB1)


(Homo sapiens (Human))
BDBM14939
PNG
(2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-4-h...)
Show SMILES Cc1ccccc1-c1cc(cc(-c2nc3ccc(cc3[nH]2)C(N)=N)c1O)C(CC(O)=O)C(O)=O
Show InChI InChI=1S/C25H22N4O5/c1-12-4-2-3-5-15(12)17-8-14(16(25(33)34)11-21(30)31)9-18(22(17)32)24-28-19-7-6-13(23(26)27)10-20(19)29-24/h2-10,16,32H,11H2,1H3,(H3,26,27)(H,28,29)(H,30,31)(H,33,34)
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6n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Binding affinity to plasma kallikrein


Bioorg Med Chem Lett 16: 2034-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.060
BindingDB Entry DOI: 10.7270/Q2P55N3N
More data for this
Ligand-Target Pair
Plasma kallikrein (KLKB1)


(Homo sapiens (Human))
BDBM14927
PNG
(2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-4-h...)
Show SMILES COc1ccccc1-c1cc(cc(-c2nc3ccc(cc3[nH]2)C(N)=N)c1O)C(CC(O)=O)C(O)=O
Show InChI InChI=1S/C25H22N4O6/c1-35-20-5-3-2-4-14(20)16-8-13(15(25(33)34)11-21(30)31)9-17(22(16)32)24-28-18-7-6-12(23(26)27)10-19(18)29-24/h2-10,15,32H,11H2,1H3,(H3,26,27)(H,28,29)(H,30,31)(H,33,34)
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6n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Binding affinity to plasma kallikrein


Bioorg Med Chem Lett 16: 2034-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.060
BindingDB Entry DOI: 10.7270/Q2P55N3N
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens)
BDBM50411016
PNG
(CHEMBL559161)
Show SMILES NCCCC[C@H](NC(=O)c1ccccc1F)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1
Show InChI InChI=1S/C30H29Cl2FN4O4/c31-23-13-10-20(17-24(23)32)14-16-40-21-11-8-19(9-12-21)18-27-36-29(37-41-27)28(38)26(7-3-4-15-34)35-30(39)22-5-1-2-6-25(22)33/h1-2,5-6,8-13,17,26H,3-4,7,14-16,18,34H2,(H,35,39)/t26-/m0/s1
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6.20n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Inhibition of human B tryptase


Bioorg Med Chem Lett 16: 3434-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.013
BindingDB Entry DOI: 10.7270/Q2G44RHP
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens)
BDBM50411007
PNG
(CHEMBL534492)
Show SMILES NCCCC[C@H](NC(=O)C1CCCC1)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1
Show InChI InChI=1S/C29H34Cl2N4O4/c30-23-13-10-20(17-24(23)31)14-16-38-22-11-8-19(9-12-22)18-26-34-28(35-39-26)27(36)25(7-3-4-15-32)33-29(37)21-5-1-2-6-21/h8-13,17,21,25H,1-7,14-16,18,32H2,(H,33,37)/t25-/m0/s1
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6.5n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Inhibition of human B tryptase


Bioorg Med Chem Lett 16: 3434-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.013
BindingDB Entry DOI: 10.7270/Q2G44RHP
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens)
BDBM50411018
PNG
(CHEMBL559184)
Show SMILES NCCCC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1
Show InChI InChI=1S/C30H29Cl3N4O4/c31-22-9-7-21(8-10-22)30(39)35-26(3-1-2-15-34)28(38)29-36-27(41-37-29)18-19-4-11-23(12-5-19)40-16-14-20-6-13-24(32)25(33)17-20/h4-13,17,26H,1-3,14-16,18,34H2,(H,35,39)/t26-/m0/s1
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6.55n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Inhibition of human B tryptase


Bioorg Med Chem Lett 16: 3434-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.013
BindingDB Entry DOI: 10.7270/Q2G44RHP
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens)
BDBM50411010
PNG
(CHEMBL535163)
Show SMILES CC(C)C(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1
Show InChI InChI=1S/C27H32Cl2N4O4/c1-17(2)27(35)31-23(5-3-4-13-30)25(34)26-32-24(37-33-26)16-18-6-9-20(10-7-18)36-14-12-19-8-11-21(28)22(29)15-19/h6-11,15,17,23H,3-5,12-14,16,30H2,1-2H3,(H,31,35)/t23-/m0/s1
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6.80n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Inhibition of human B tryptase


Bioorg Med Chem Lett 16: 3434-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.013
BindingDB Entry DOI: 10.7270/Q2G44RHP
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM24622
PNG
(3-[(dimethylamino)methyl]-N-{2-[4-(hydroxycarbamoy...)
Show SMILES CN(C)Cc1c(oc2ccccc12)C(=O)NCCOc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C21H23N3O5/c1-24(2)13-17-16-5-3-4-6-18(16)29-19(17)21(26)22-11-12-28-15-9-7-14(8-10-15)20(25)23-27/h3-10,27H,11-13H2,1-2H3,(H,22,26)(H,23,25)
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7 -11.0n/an/an/an/an/a7.422



Celera Genomics



Assay Description
HDAC activity was measured using a continuous trypsin-coupled assay. For inhibitor characterization, measurements were done using 96-well assay plat...


Mol Cancer Ther 5: 1309-17 (2006)


Article DOI: 10.1158/1535-7163.MCT-05-0442
BindingDB Entry DOI: 10.7270/Q2DF6PJJ
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens)
BDBM50410995
PNG
(CHEMBL536972)
Show SMILES NCCCC[C@H](NC(=O)c1ccc(F)c(F)c1)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1
Show InChI InChI=1S/C30H28Cl2F2N4O4/c31-22-10-6-19(15-23(22)32)12-14-41-21-8-4-18(5-9-21)16-27-37-29(38-42-27)28(39)26(3-1-2-13-35)36-30(40)20-7-11-24(33)25(34)17-20/h4-11,15,17,26H,1-3,12-14,16,35H2,(H,36,40)/t26-/m0/s1
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7.60n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Inhibition of human B tryptase


Bioorg Med Chem Lett 16: 3434-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.013
BindingDB Entry DOI: 10.7270/Q2G44RHP
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM19856
PNG
((2R)-N-(cyanomethyl)-4-methyl-2-{3-[4-(piperazin-1...)
Show SMILES CC(C)C[C@@H](C(=O)NCC#N)c1cccc(c1)-c1ccc(cc1)N1CCNCC1
Show InChI InChI=1S/C24H30N4O/c1-18(2)16-23(24(29)27-11-10-25)21-5-3-4-20(17-21)19-6-8-22(9-7-19)28-14-12-26-13-15-28/h3-9,17-18,23,26H,11-16H2,1-2H3,(H,27,29)/t23-/m1/s1
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8n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin K


Bioorg Med Chem Lett 16: 4296-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.061
BindingDB Entry DOI: 10.7270/Q2KW5FNN
More data for this
Ligand-Target Pair
Plasma kallikrein (KLKB1)


(Homo sapiens (Human))
BDBM14897
PNG
(2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-4-h...)
Show SMILES NC(=N)c1ccc2nc([nH]c2c1)-c1cc(cc(-c2ccccc2)c1O)C(CC(O)=O)C(O)=O
Show InChI InChI=1S/C24H20N4O5/c25-22(26)13-6-7-18-19(10-13)28-23(27-18)17-9-14(16(24(32)33)11-20(29)30)8-15(21(17)31)12-4-2-1-3-5-12/h1-10,16,31H,11H2,(H3,25,26)(H,27,28)(H,29,30)(H,32,33)
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8n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Binding affinity to plasma kallikrein


Bioorg Med Chem Lett 16: 2034-6 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.060
BindingDB Entry DOI: 10.7270/Q2P55N3N
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM24622
PNG
(3-[(dimethylamino)methyl]-N-{2-[4-(hydroxycarbamoy...)
Show SMILES CN(C)Cc1c(oc2ccccc12)C(=O)NCCOc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C21H23N3O5/c1-24(2)13-17-16-5-3-4-6-18(16)29-19(17)21(26)22-11-12-28-15-9-7-14(8-10-15)20(25)23-27/h3-10,27H,11-13H2,1-2H3,(H,22,26)(H,23,25)
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8.20 -10.9n/an/an/an/an/a7.422



Celera Genomics



Assay Description
HDAC activity was measured using a continuous trypsin-coupled assay. For inhibitor characterization, measurements were done using 96-well assay plat...


Mol Cancer Ther 5: 1309-17 (2006)


Article DOI: 10.1158/1535-7163.MCT-05-0442
BindingDB Entry DOI: 10.7270/Q2DF6PJJ
More data for this
Ligand-Target Pair
Tryptase


(Homo sapiens)
BDBM50410998
PNG
(CHEMBL535617)
Show SMILES NCCCC[C@H](NC(=O)N1CCCCC1)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1
Show InChI InChI=1S/C29H35Cl2N5O4/c30-23-12-9-21(18-24(23)31)13-17-39-22-10-7-20(8-11-22)19-26-34-28(35-40-26)27(37)25(6-2-3-14-32)33-29(38)36-15-4-1-5-16-36/h7-12,18,25H,1-6,13-17,19,32H2,(H,33,38)/t25-/m0/s1
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9.20n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Inhibition of human B tryptase


Bioorg Med Chem Lett 16: 3434-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.013
BindingDB Entry DOI: 10.7270/Q2G44RHP
More data for this
Ligand-Target Pair
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