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Compile Data Set for Download or QSAR

Found 17 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50029948   
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
Serine protease 1


(Homo sapiens (Human))
BDBM50288406
PNG
(1-(2-Acetylamino-3-phenyl-propionyl)-pyrrolidine-2...)
Show SMILES CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)B(O)O
Show InChI InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/t16-,17+,18+/m1/s1
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Article
0.0450n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))
BDBM50289586
PNG
(3-Methyl-2'-sulfamoyl-biphenyl-4-carboxylic acid [...)
Show SMILES Cc1cc(ccc1C(=O)N[C@@H](CCCNC(N)=N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1)-c1ccccc1S(N)(=O)=O |TLB:30:28:25:23|
Show InChI InChI=1S/C29H40BN5O5S/c1-17-14-18(21-8-5-6-9-22(21)41(33,37)38)11-12-20(17)26(36)35-25(10-7-13-34-27(31)32)30-39-24-16-19-15-23(28(19,2)3)29(24,4)40-30/h5-6,8-9,11-12,14,19,23-25H,7,10,13,15-16H2,1-4H3,(H,35,36)(H4,31,32,34)(H2,33,37,38)/t19?,23?,24-,25+,29+/m1/s1
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0.110n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))
BDBM50289591
PNG
(2'-Diethylsulfamoyl-3-methyl-biphenyl-4-carboxylic...)
Show SMILES CCN(CC)S(=O)(=O)c1ccccc1-c1ccc(C(=O)N[C@@H](CCCNC(N)=N)B2O[C@@H]3CC4CC(C4(C)C)[C@]3(C)O2)c(C)c1 |TLB:41:39:36:34|
Show InChI InChI=1S/C33H48BN5O5S/c1-7-39(8-2)45(41,42)26-13-10-9-12-25(26)22-15-16-24(21(3)18-22)30(40)38-29(14-11-17-37-31(35)36)34-43-28-20-23-19-27(32(23,4)5)33(28,6)44-34/h9-10,12-13,15-16,18,23,27-29H,7-8,11,14,17,19-20H2,1-6H3,(H,38,40)(H4,35,36,37)/t23?,27?,28-,29+,33+/m1/s1
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0.620n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))
BDBM50289582
PNG
(3-Methyl-2'-methylsulfonylcarbamate-biphenyl-4-car...)
Show SMILES COC(=O)NS(=O)(=O)c1ccccc1-c1ccc(C(=O)N[C@@H](CCCNC(N)=N)B2O[C@@H]3CC4CC(C4(C)C)[C@]3(C)O2)c(C)c1 |TLB:41:39:36:34|
Show InChI InChI=1S/C31H42BN5O7S/c1-18-15-19(22-9-6-7-10-23(22)45(40,41)37-29(39)42-5)12-13-21(18)27(38)36-26(11-8-14-35-28(33)34)32-43-25-17-20-16-24(30(20,2)3)31(25,4)44-32/h6-7,9-10,12-13,15,20,24-26H,8,11,14,16-17H2,1-5H3,(H,36,38)(H,37,39)(H4,33,34,35)/t20?,24?,25-,26+,31+/m1/s1
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0.640n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))
BDBM50084682
PNG
(1-[3-(4-Carbamimidoyl-phenyl)-2-(2-methyl-1,2,3,4-...)
Show SMILES Cc1cc(ccc1C(=O)N[C@@H](CCCNC(N)=N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1)-c1ccccc1S(=O)(=O)NC(C)(C)C |TLB:30:28:25:23|
Show InChI InChI=1S/C33H48BN5O5S/c1-20-17-21(24-11-8-9-12-25(24)45(41,42)39-31(2,3)4)14-15-23(20)29(40)38-28(13-10-16-37-30(35)36)34-43-27-19-22-18-26(32(22,5)6)33(27,7)44-34/h8-9,11-12,14-15,17,22,26-28,39H,10,13,16,18-19H2,1-7H3,(H,38,40)(H4,35,36,37)/t22?,26?,27-,28+,33+/m1/s1
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0.700n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))
BDBM50289575
PNG
(3-Methyl-2'-trifluoromethyl-biphenyl-4-carboxylic ...)
Show SMILES Cc1cc(ccc1C(=O)N[C@@H](CCCNC(N)=N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1)-c1ccccc1C(F)(F)F |TLB:30:28:25:23|
Show InChI InChI=1S/C30H38BF3N4O3/c1-17-14-18(21-8-5-6-9-22(21)30(32,33)34)11-12-20(17)26(39)38-25(10-7-13-37-27(35)36)31-40-24-16-19-15-23(28(19,2)3)29(24,4)41-31/h5-6,8-9,11-12,14,19,23-25H,7,10,13,15-16H2,1-4H3,(H,38,39)(H4,35,36,37)/t19?,23?,24-,25+,29+/m1/s1
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3.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))
BDBM50289579
PNG
(3'-Methanesulfonylamino-biphenyl-3-carboxylic acid...)
Show SMILES CC1(C)C2CC1[C@]1(C)OB(O[C@@H]1C2)[C@H](CCCNC(N)=N)NC(=O)c1cccc(c1)-c1cccc(NS(C)(=O)=O)c1 |THB:8:6:1:4|
Show InChI InChI=1S/C29H40BN5O5S/c1-28(2)21-16-23(28)29(3)24(17-21)39-30(40-29)25(12-7-13-33-27(31)32)34-26(36)20-10-5-8-18(14-20)19-9-6-11-22(15-19)35-41(4,37)38/h5-6,8-11,14-15,21,23-25,35H,7,12-13,16-17H2,1-4H3,(H,34,36)(H4,31,32,33)/t21?,23?,24-,25+,29+/m1/s1
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3.80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))
BDBM50289587
PNG
(3-Methyl-biphenyl-4-carboxylic acid [(R)-4-guanidi...)
Show SMILES Cc1cc(ccc1C(=O)N[C@@H](CCCNC(N)=N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1)-c1ccccc1 |TLB:30:28:25:23|
Show InChI InChI=1S/C29H39BN4O3/c1-18-15-20(19-9-6-5-7-10-19)12-13-22(18)26(35)34-25(11-8-14-33-27(31)32)30-36-24-17-21-16-23(28(21,2)3)29(24,4)37-30/h5-7,9-10,12-13,15,21,23-25H,8,11,14,16-17H2,1-4H3,(H,34,35)(H4,31,32,33)/t21?,23?,24-,25+,29+/m1/s1
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4.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))
BDBM50289595
PNG
(2-Amino-biphenyl-4-carboxylic acid [(R)-4-guanidin...)
Show SMILES CC1(C)C2CC1[C@]1(C)OB(O[C@@H]1C2)[C@H](CCCNC(N)=N)NC(=O)c1ccc(c(N)c1)-c1ccccc1 |THB:8:6:1:4|
Show InChI InChI=1S/C28H38BN5O3/c1-27(2)19-15-22(27)28(3)23(16-19)36-29(37-28)24(10-7-13-33-26(31)32)34-25(35)18-11-12-20(21(30)14-18)17-8-5-4-6-9-17/h4-6,8-9,11-12,14,19,22-24H,7,10,13,15-16,30H2,1-3H3,(H,34,35)(H4,31,32,33)/t19?,22?,23-,24+,28+/m1/s1
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4.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))
BDBM50289581
PNG
(2-Nitro-biphenyl-4-carboxylic acid [(R)-4-guanidin...)
Show SMILES CC1(C)C2CC1C1(C)OB(OC1C2)C(CCC[N-]C(N)=[NH2+])NC(=O)c1ccc(-c2ccccc2)c(c1)[N+]([O-])=O |THB:8:6:1:4|
Show InChI InChI=1S/C28H36BN5O5/c1-27(2)19-15-22(27)28(3)23(16-19)38-29(39-28)24(10-7-13-32-26(30)31)33-25(35)18-11-12-20(21(14-18)34(36)37)17-8-5-4-6-9-17/h4-6,8-9,11-12,14,19,22-24H,7,10,13,15-16H2,1-3H3,(H5,30,31,32,33,35)
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4.80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))
BDBM50289588
PNG
(3-Amino-biphenyl-4-carboxylic acid [(R)-4-guanidin...)
Show SMILES CC1(C)C2CC1[C@]1(C)OB(O[C@@H]1C2)[C@H](CCCNC(N)=N)NC(=O)c1ccc(cc1N)-c1ccccc1 |THB:8:6:1:4|
Show InChI InChI=1S/C28H38BN5O3/c1-27(2)19-15-22(27)28(3)23(16-19)36-29(37-28)24(10-7-13-33-26(31)32)34-25(35)20-12-11-18(14-21(20)30)17-8-5-4-6-9-17/h4-6,8-9,11-12,14,19,22-24H,7,10,13,15-16,30H2,1-3H3,(H,34,35)(H4,31,32,33)/t19?,22?,23-,24+,28+/m1/s1
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5.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))
BDBM50289589
PNG
(Biphenyl-3-carboxylic acid [(R)-4-guanidino-1-((2S...)
Show SMILES CC1(C)C2CC1[C@]1(C)OB(O[C@@H]1C2)[C@H](CCCNC(N)=N)NC(=O)c1cccc(c1)-c1ccccc1 |THB:8:6:1:4|
Show InChI InChI=1S/C28H37BN4O3/c1-27(2)21-16-22(27)28(3)23(17-21)35-29(36-28)24(13-8-14-32-26(30)31)33-25(34)20-12-7-11-19(15-20)18-9-5-4-6-10-18/h4-7,9-12,15,21-24H,8,13-14,16-17H2,1-3H3,(H,33,34)(H4,30,31,32)/t21?,22?,23-,24+,28+/m1/s1
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7.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))
BDBM50289585
PNG
((3-{5-[(R)-4-Guanidino-1-((2S,6R)-2,9,9-trimethyl-...)
Show SMILES CC(C)(C)OC(=O)Nc1cccc(c1)-c1ccc(s1)C(=O)N[C@@H](CCCNC(N)=N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1 |TLB:42:40:37:35|
Show InChI InChI=1S/C31H44BN5O5S/c1-29(2,3)40-28(39)36-20-10-7-9-18(15-20)21-12-13-22(43-21)26(38)37-25(11-8-14-35-27(33)34)32-41-24-17-19-16-23(30(19,4)5)31(24,6)42-32/h7,9-10,12-13,15,19,23-25H,8,11,14,16-17H2,1-6H3,(H,36,39)(H,37,38)(H4,33,34,35)/t19?,23?,24-,25+,31+/m1/s1
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Article
13n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))
BDBM50289583
PNG
((3-{5-[(R)-4-Guanidino-1-((2S,6R)-2,9,9-trimethyl-...)
Show SMILES CC(C)(C)OC(=O)Nc1cccc(c1)-c1ccc(o1)C(=O)N[C@@H](CCCNC(N)=N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1 |TLB:42:40:37:35|
Show InChI InChI=1S/C31H44BN5O6/c1-29(2,3)41-28(39)36-20-10-7-9-18(15-20)21-12-13-22(40-21)26(38)37-25(11-8-14-35-27(33)34)32-42-24-17-19-16-23(30(19,4)5)31(24,6)43-32/h7,9-10,12-13,15,19,23-25H,8,11,14,16-17H2,1-6H3,(H,36,39)(H,37,38)(H4,33,34,35)/t19?,23?,24-,25+,31+/m1/s1
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25n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))
BDBM50289576
PNG
(Biphenyl-4-carboxylic acid [(R)-4-guanidino-1-((2S...)
Show SMILES CC1(C)C2CC1[C@]1(C)OB(O[C@@H]1C2)[C@H](CCCNC(N)=N)NC(=O)c1ccc(cc1)-c1ccccc1 |THB:8:6:1:4|
Show InChI InChI=1S/C28H37BN4O3/c1-27(2)21-16-22(27)28(3)23(17-21)35-29(36-28)24(10-7-15-32-26(30)31)33-25(34)20-13-11-19(12-14-20)18-8-5-4-6-9-18/h4-6,8-9,11-14,21-24H,7,10,15-17H2,1-3H3,(H,33,34)(H4,30,31,32)/t21?,22?,23-,24+,28+/m1/s1
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33n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))
BDBM50289580
PNG
(CHEMBL290720 | {3'-[(R)-4-Guanidino-1-((2S,6R)-2,9...)
Show SMILES CC(C)(C)OC(=O)Nc1cccc(c1)-c1cccc(c1)C(=O)N[C@@H](CCCNC(N)=N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1 |TLB:43:41:38:36|
Show InChI InChI=1S/C33H46BN5O5/c1-31(2,3)42-30(41)38-24-13-8-11-21(17-24)20-10-7-12-22(16-20)28(40)39-27(14-9-15-37-29(35)36)34-43-26-19-23-18-25(32(23,4)5)33(26,6)44-34/h7-8,10-13,16-17,23,25-27H,9,14-15,18-19H2,1-6H3,(H,38,41)(H,39,40)(H4,35,36,37)/t23?,25?,26-,27+,33+/m1/s1
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Article
35n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))
BDBM50289578
PNG
(CHEMBL418427 | N-[(R)-4-Guanidino-1-(4,4,5,5-tetra...)
Show SMILES CC1(C)OB(OC1(C)C)[C@H](CCCNC(N)=N)NC(=O)c1ccccc1
Show InChI InChI=1S/C18H29BN4O3/c1-17(2)18(3,4)26-19(25-17)14(11-8-12-22-16(20)21)23-15(24)13-9-6-5-7-10-13/h5-7,9-10,14H,8,11-12H2,1-4H3,(H,23,24)(H4,20,21,22)/t14-/m0/s1
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Article
70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair