Found 302 hits Enz. Inhib. hit(s) with all data for entry = 11360 Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416804
(2-(3-Aminomethyl-phenyl)-5-trifluoromethyl-2H-pyra...)Show SMILES COc1ccc2cc(ccc2c1)C(NCC1CC1)c1cccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c1 Show InChI InChI=1S/C34H32F3N5O2/c1-44-29-13-12-23-15-26(11-10-24(23)17-29)32(39-20-21-8-9-21)25-5-3-6-27(16-25)40-33(43)30-18-31(34(35,36)37)41-42(30)28-7-2-4-22(14-28)19-38/h2-7,10-18,21,32,39H,8-9,19-20,38H2,1H3,(H,40,43) | PDB
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UniChem
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TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2XW4PXV |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416805
(1-(3-(aminomethyl)phenyl)-N-(3-(3-cyclopropyl-1-(p...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(CCC1CC1)N1CCCC1)C(F)(F)F Show InChI InChI=1S/C28H32F3N5O/c29-28(30,31)26-17-25(36(34-26)23-8-3-5-20(15-23)18-32)27(37)33-22-7-4-6-21(16-22)24(12-11-19-9-10-19)35-13-1-2-14-35/h3-8,15-17,19,24H,1-2,9-14,18,32H2,(H,33,37) | PDB
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TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2XW4PXV |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416807
(1-(3-(aminomethyl)phenyl)-N-(3-((cyclopropylmethyl...)Show SMILES CCc1cccc(c1)C(NCC1CC1)c1cccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c1 Show InChI InChI=1S/C31H32F3N5O/c1-2-20-6-3-8-23(14-20)29(36-19-21-12-13-21)24-9-5-10-25(16-24)37-30(40)27-17-28(31(32,33)34)38-39(27)26-11-4-7-22(15-26)18-35/h3-11,14-17,21,29,36H,2,12-13,18-19,35H2,1H3,(H,37,40) | PDB
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| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2XW4PXV |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416808
(1-(3-(aminomethyl)phenyl)-N-(3-(((cyclopropylmethy...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(NCC1CC1)c1ccc(O)cc1)C(F)(F)F Show InChI InChI=1S/C29H28F3N5O2/c30-29(31,32)26-15-25(37(36-26)23-6-1-3-19(13-23)16-33)28(39)35-22-5-2-4-21(14-22)27(34-17-18-7-8-18)20-9-11-24(38)12-10-20/h1-6,9-15,18,27,34,38H,7-8,16-17,33H2,(H,35,39) | PDB
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2XW4PXV |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416809
(1-(3-(aminomethyl)phenyl)-N-(3-(2-(cyclopropylamin...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(O)(CNC1CC1)c1ccccc1)C(F)(F)F Show InChI InChI=1S/C29H28F3N5O2/c30-29(31,32)26-16-25(37(36-26)24-11-4-6-19(14-24)17-33)27(38)35-23-10-5-9-21(15-23)28(39,18-34-22-12-13-22)20-7-2-1-3-8-20/h1-11,14-16,22,34,39H,12-13,17-18,33H2,(H,35,38) | PDB
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TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2XW4PXV |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416810
(1-(3-(aminomethyl)phenyl)-N-(3-((cyclopropylmethyl...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(NCC1CC1)c1ccccc1F)C(F)(F)F Show InChI InChI=1S/C29H27F4N5O/c30-24-10-2-1-9-23(24)27(35-17-18-11-12-18)20-6-4-7-21(14-20)36-28(39)25-15-26(29(31,32)33)37-38(25)22-8-3-5-19(13-22)16-34/h1-10,13-15,18,27,35H,11-12,16-17,34H2,(H,36,39) | PDB
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2XW4PXV |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416812
(1-(3-(aminomethyl)phenyl)-N-(5-((cyclopropylmethyl...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(NCC1CC1)c1ccccn1)C(F)(F)F Show InChI InChI=1S/C28H26F4N6O/c29-21-10-9-19(26(35-16-17-7-8-17)22-6-1-2-11-34-22)13-23(21)36-27(39)24-14-25(28(30,31)32)37-38(24)20-5-3-4-18(12-20)15-33/h1-6,9-14,17,26,35H,7-8,15-16,33H2,(H,36,39) | PDB
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2XW4PXV |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416813
(1-(3-(aminomethyl)phenyl)-N-(3-((10-chloroanthrace...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(NCC1CC1)c1c2ccccc2c(Cl)c2ccccc12)C(F)(F)F Show InChI InChI=1S/C37H31ClF3N5O/c38-34-29-13-3-1-11-27(29)33(28-12-2-4-14-30(28)34)35(43-21-22-15-16-22)24-8-6-9-25(18-24)44-36(47)31-19-32(37(39,40)41)45-46(31)26-10-5-7-23(17-26)20-42/h1-14,17-19,22,35,43H,15-16,20-21,42H2,(H,44,47) | PDB
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2XW4PXV |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416847
(2-(3-Aminomethyl-phenyl)-5-trifluoromethyl-2H-pyra...)Show SMILES CN(C)c1ccc(C(NCC2CC2)c2cccc(NC(=O)c3cc(nn3-c3cccc(CN)c3)C(F)(F)F)c2)c2ccccc12 Show InChI InChI=1S/C35H35F3N6O/c1-43(2)30-16-15-29(27-11-3-4-12-28(27)30)33(40-21-22-13-14-22)24-8-6-9-25(18-24)41-34(45)31-19-32(35(36,37)38)42-44(31)26-10-5-7-23(17-26)20-39/h3-12,15-19,22,33,40H,13-14,20-21,39H2,1-2H3,(H,41,45) | PDB
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2XW4PXV |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416848
(1-(3-(aminomethyl)phenyl)-N-(3-((cyclopropylmethyl...)Show SMILES Cc1cc(C(=O)Nc2cccc(c2)C(NCC2CC2)c2ccccc2)n(n1)-c1cccc(CN)c1 Show InChI InChI=1S/C29H31N5O/c1-20-15-27(34(33-20)26-12-5-7-22(16-26)18-30)29(35)32-25-11-6-10-24(17-25)28(31-19-21-13-14-21)23-8-3-2-4-9-23/h2-12,15-17,21,28,31H,13-14,18-19,30H2,1H3,(H,32,35) | PDB
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2XW4PXV |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416849
(1-(3-(Aminomethyl)phenyl)-N-(3-((3-(aminomethyl)ph...)Show SMILES NCc1cccc(c1)N(CC1CC1)Cc1cccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c1 Show InChI InChI=1S/C30H31F3N6O/c31-30(32,33)28-15-27(39(37-28)26-9-3-5-22(14-26)17-35)29(40)36-24-7-1-6-23(12-24)19-38(18-20-10-11-20)25-8-2-4-21(13-25)16-34/h1-9,12-15,20H,10-11,16-19,34-35H2,(H,36,40) | PDB
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2XW4PXV |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416850
(2-(3-Aminomethyl-phenyl)-5-trifluoromethyl-2H-pyra...)Show SMILES CCCOc1ccc(cc1)C(NCC1CC1)c1cccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c1 Show InChI InChI=1S/C32H34F3N5O2/c1-2-15-42-27-13-11-23(12-14-27)30(37-20-21-9-10-21)24-6-4-7-25(17-24)38-31(41)28-18-29(32(33,34)35)39-40(28)26-8-3-5-22(16-26)19-36/h3-8,11-14,16-18,21,30,37H,2,9-10,15,19-20,36H2,1H3,(H,38,41) | PDB
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2XW4PXV |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416851
(1-(3-(Aminomethyl)phenyl)-N-(3-((isopropylamino)(p...)Show SMILES CC(C)NC(c1ccccc1)c1cccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c1 Show InChI InChI=1S/C28H28F3N5O/c1-18(2)33-26(20-9-4-3-5-10-20)21-11-7-12-22(15-21)34-27(37)24-16-25(28(29,30)31)35-36(24)23-13-6-8-19(14-23)17-32/h3-16,18,26,33H,17,32H2,1-2H3,(H,34,37) | PDB
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2XW4PXV |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416853
(1-(3-(aminomethyl)phenyl)-N-(5-((3-aminophenyl)(cy...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(OCC1CC1)c1cccc(N)c1)C(F)(F)F Show InChI InChI=1S/C29H27F4N5O2/c30-23-10-9-20(27(40-16-17-7-8-17)19-4-2-5-21(35)12-19)13-24(23)36-28(39)25-14-26(29(31,32)33)37-38(25)22-6-1-3-18(11-22)15-34/h1-6,9-14,17,27H,7-8,15-16,34-35H2,(H,36,39) | PDB
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2XW4PXV |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416855
(1-(3-(Aminomethyl)phenyl)-N-(3-((cyclopropylmethyl...)Show SMILES Cc1cc(C(=O)Nc2cccc(c2)C(NCC2CC2)c2cc(O)ccc2O)n(n1)-c1cccc(CN)c1 Show InChI InChI=1S/C29H31N5O3/c1-18-12-26(34(33-18)23-7-2-4-20(13-23)16-30)29(37)32-22-6-3-5-21(14-22)28(31-17-19-8-9-19)25-15-24(35)10-11-27(25)36/h2-7,10-15,19,28,31,35-36H,8-9,16-17,30H2,1H3,(H,32,37) | PDB
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2XW4PXV |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416856
(1-(3-(aminomethyl)phenyl)-N-(5-((cyclopropylmethyl...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(NCC1CC1)c1ccccc1O)C(F)(F)F Show InChI InChI=1S/C29H27F4N5O2/c30-22-11-10-19(27(35-16-17-8-9-17)21-6-1-2-7-25(21)39)13-23(22)36-28(40)24-14-26(29(31,32)33)37-38(24)20-5-3-4-18(12-20)15-34/h1-7,10-14,17,27,35,39H,8-9,15-16,34H2,(H,36,40) | PDB
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2XW4PXV |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416858
(N-(3-((4-acetamidophenyl)(cyclopropylmethoxy)methy...)Show SMILES CC(=O)Nc1ccc(cc1)C(OCC1CC1)c1cccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c1 Show InChI InChI=1S/C31H30F3N5O3/c1-19(40)36-24-12-10-22(11-13-24)29(42-18-20-8-9-20)23-5-3-6-25(15-23)37-30(41)27-16-28(31(32,33)34)38-39(27)26-7-2-4-21(14-26)17-35/h2-7,10-16,20,29H,8-9,17-18,35H2,1H3,(H,36,40)(H,37,41) | PDB
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2XW4PXV |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416830
(1-(3-(aminomethyl)phenyl)-N-(5-((4-cyanophenyl)(cy...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(NCC1CC1)c1ccc(cc1)C#N)C(F)(F)F Show InChI InChI=1S/C30H26F4N6O/c31-24-11-10-22(28(37-17-19-4-5-19)21-8-6-18(15-35)7-9-21)13-25(24)38-29(41)26-14-27(30(32,33)34)39-40(26)23-3-1-2-20(12-23)16-36/h1-3,6-14,19,28,37H,4-5,16-17,36H2,(H,38,41) | PDB
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2XW4PXV |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416861
(1-(3-(aminomethyl)phenyl)-N-(3-((cyclopropylmethox...)Show SMILES COc1ccc2ccccc2c1C(OCC1CC1)c1cccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c1 Show InChI InChI=1S/C34H31F3N4O3/c1-43-29-15-14-23-7-2-3-11-27(23)31(29)32(44-20-21-12-13-21)24-8-5-9-25(17-24)39-33(42)28-18-30(34(35,36)37)40-41(28)26-10-4-6-22(16-26)19-38/h2-11,14-18,21,32H,12-13,19-20,38H2,1H3,(H,39,42) | PDB
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2XW4PXV |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416830
(1-(3-(aminomethyl)phenyl)-N-(5-((4-cyanophenyl)(cy...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(NCC1CC1)c1ccc(cc1)C#N)C(F)(F)F Show InChI InChI=1S/C30H26F4N6O/c31-24-11-10-22(28(37-17-19-4-5-19)21-8-6-18(15-35)7-9-21)13-25(24)38-29(41)26-14-27(30(32,33)34)39-40(26)23-3-1-2-20(12-23)16-36/h1-3,6-14,19,28,37H,4-5,16-17,36H2,(H,38,41) | PDB
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2XW4PXV |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416864
(1-(3-(aminomethyl)phenyl)-N-(3-((cyclopropylmethox...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(OCC1CC1)c1ccc(O)cc1)C(F)(F)F Show InChI InChI=1S/C29H27F3N4O3/c30-29(31,32)26-15-25(36(35-26)23-6-1-3-19(13-23)16-33)28(38)34-22-5-2-4-21(14-22)27(39-17-18-7-8-18)20-9-11-24(37)12-10-20/h1-6,9-15,18,27,37H,7-8,16-17,33H2,(H,34,38) | PDB
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| | 25.1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2XW4PXV |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416853
(1-(3-(aminomethyl)phenyl)-N-(5-((3-aminophenyl)(cy...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(OCC1CC1)c1cccc(N)c1)C(F)(F)F Show InChI InChI=1S/C29H27F4N5O2/c30-23-10-9-20(27(40-16-17-7-8-17)19-4-2-5-21(35)12-19)13-24(23)36-28(39)25-14-26(29(31,32)33)37-38(25)22-6-1-3-18(11-22)15-34/h1-6,9-14,17,27H,7-8,15-16,34-35H2,(H,36,39) | PDB
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TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2XW4PXV |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416867
(1-(3-(aminomethyl)phenyl)-N-(3-((3-aminophenyl)(cy...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(OCC1CC1)c1cccc(N)c1)C(F)(F)F Show InChI InChI=1S/C29H28F3N5O2/c30-29(31,32)26-15-25(37(36-26)24-9-1-4-19(12-24)16-33)28(38)35-23-8-3-6-21(14-23)27(39-17-18-10-11-18)20-5-2-7-22(34)13-20/h1-9,12-15,18,27H,10-11,16-17,33-34H2,(H,35,38) | PDB
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TBA
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2XW4PXV |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416853
(1-(3-(aminomethyl)phenyl)-N-(5-((3-aminophenyl)(cy...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(OCC1CC1)c1cccc(N)c1)C(F)(F)F Show InChI InChI=1S/C29H27F4N5O2/c30-23-10-9-20(27(40-16-17-7-8-17)19-4-2-5-21(35)12-19)13-24(23)36-28(39)25-14-26(29(31,32)33)37-38(25)22-6-1-3-18(11-22)15-34/h1-6,9-14,17,27H,7-8,15-16,34-35H2,(H,36,39) | PDB
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TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2XW4PXV |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416870
(1-(3-(Aminomethyl)phenyl)-N-(3-((cyclopropylmethyl...)Show SMILES Cc1cc(C(=O)Nc2cccc(c2)C(NCC2CC2)c2cccc(O)c2O)n(n1)-c1cccc(CN)c1 Show InChI InChI=1S/C29H31N5O3/c1-18-13-25(34(33-18)23-8-2-5-20(14-23)16-30)29(37)32-22-7-3-6-21(15-22)27(31-17-19-11-12-19)24-9-4-10-26(35)28(24)36/h2-10,13-15,19,27,31,35-36H,11-12,16-17,30H2,1H3,(H,32,37) | PDB
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TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2XW4PXV |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416871
(1-(3-(aminomethyl)phenyl)-N-(3-(benzo[d][1,3]dioxo...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(NCC1CC1)c1cccc2OCOc12)C(F)(F)F Show InChI InChI=1S/C30H28F3N5O3/c31-30(32,33)26-14-24(38(37-26)22-7-1-4-19(12-22)15-34)29(39)36-21-6-2-5-20(13-21)27(35-16-18-10-11-18)23-8-3-9-25-28(23)41-17-40-25/h1-9,12-14,18,27,35H,10-11,15-17,34H2,(H,36,39) | PDB
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TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2XW4PXV |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416873
(1-(3-(aminomethyl)phenyl)-N-(5-((4-carbamoylphenyl...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(NCC1CC1)c1ccc(cc1)C(N)=O)C(F)(F)F Show InChI InChI=1S/C30H28F4N6O2/c31-23-11-10-21(27(37-16-17-4-5-17)19-6-8-20(9-7-19)28(36)41)13-24(23)38-29(42)25-14-26(30(32,33)34)39-40(25)22-3-1-2-18(12-22)15-35/h1-3,6-14,17,27,37H,4-5,15-16,35H2,(H2,36,41)(H,38,42) | PDB
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TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2XW4PXV |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416874
(1-(3-(aminomethyl)phenyl)-N-(3-(((1-hydroxybutan-2...)Show SMILES CCC(CO)NC(c1ccccc1)c1cccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c1 Show InChI InChI=1S/C29H30F3N5O2/c1-2-22(18-38)34-27(20-9-4-3-5-10-20)21-11-7-12-23(15-21)35-28(39)25-16-26(29(30,31)32)36-37(25)24-13-6-8-19(14-24)17-33/h3-16,22,27,34,38H,2,17-18,33H2,1H3,(H,35,39) | PDB
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TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2XW4PXV |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416875
(1-(3-(Aminomethyl)phenyl)-N-(3-((cyclobutylamino)(...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(NC1CCC1)c1ccccc1)C(F)(F)F Show InChI InChI=1S/C29H28F3N5O/c30-29(31,32)26-17-25(37(36-26)24-14-4-7-19(15-24)18-33)28(38)35-23-13-5-10-21(16-23)27(34-22-11-6-12-22)20-8-2-1-3-9-20/h1-5,7-10,13-17,22,27,34H,6,11-12,18,33H2,(H,35,38) | PDB
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TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2XW4PXV |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416876
(1-(3-(Aminomethyl)phenyl)-N-(3-((cyclopropylmethyl...)Show SMILES COc1cccc(C(NCC2CC2)c2cccc(NC(=O)c3cc(nn3-c3cccc(CN)c3)C(F)(F)F)c2)c1O Show InChI InChI=1S/C30H30F3N5O3/c1-41-25-10-4-9-23(28(25)39)27(35-17-18-11-12-18)20-6-3-7-21(14-20)36-29(40)24-15-26(30(31,32)33)37-38(24)22-8-2-5-19(13-22)16-34/h2-10,13-15,18,27,35,39H,11-12,16-17,34H2,1H3,(H,36,40) | PDB
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TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2XW4PXV |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416879
(1-(3-(aminomethyl)phenyl)-N-(3-((3-cyanophenyl)(cy...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(NCC1CC1)c1cccc(c1)C#N)C(F)(F)F Show InChI InChI=1S/C30H27F3N6O/c31-30(32,33)27-15-26(39(38-27)25-9-2-5-21(13-25)17-35)29(40)37-24-8-3-7-23(14-24)28(36-18-19-10-11-19)22-6-1-4-20(12-22)16-34/h1-9,12-15,19,28,36H,10-11,17-18,35H2,(H,37,40) | PDB
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TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2XW4PXV |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416882
(1-(3-(aminomethyl)phenyl)-N-(3-((cyclopropylmethyl...)Show SMILES COc1ccc(C(NCC2CC2)c2cccc(NC(=O)c3cc(nn3-c3cccc(CN)c3)C(F)(F)F)c2)c2ccccc12 Show InChI InChI=1S/C34H32F3N5O2/c1-44-30-15-14-28(26-10-2-3-11-27(26)30)32(39-20-21-12-13-21)23-7-5-8-24(17-23)40-33(43)29-18-31(34(35,36)37)41-42(29)25-9-4-6-22(16-25)19-38/h2-11,14-18,21,32,39H,12-13,19-20,38H2,1H3,(H,40,43) | PDB
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TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2XW4PXV |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416884
(1-(3-(Aminomethyl)phenyl)-N-(3-(((cyclopropylmethy...)Show SMILES Cc1ccccc1C(NCC1CC1)c1cccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c1 Show InChI InChI=1S/C30H30F3N5O/c1-19-6-2-3-11-25(19)28(35-18-20-12-13-20)22-8-5-9-23(15-22)36-29(39)26-16-27(30(31,32)33)37-38(26)24-10-4-7-21(14-24)17-34/h2-11,14-16,20,28,35H,12-13,17-18,34H2,1H3,(H,36,39) | PDB
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TBA
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2XW4PXV |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416885
(1-(3-(aminomethyl)phenyl)-N-(5-((3-(aminomethyl)ph...)Show SMILES NCc1cccc(c1)C(NCC1CC1)c1ccc(F)c(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c1 Show InChI InChI=1S/C30H30F4N6O/c31-24-10-9-22(28(37-17-18-7-8-18)21-5-1-3-19(11-21)15-35)13-25(24)38-29(41)26-14-27(30(32,33)34)39-40(26)23-6-2-4-20(12-23)16-36/h1-6,9-14,18,28,37H,7-8,15-17,35-36H2,(H,38,41) | PDB
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TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2XW4PXV |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416814
(1-(3-(Aminomethyl)phenyl)-N-(3-((cyclopropylmethyl...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(NCC1CC1)c1cccc(O)c1)C(F)(F)F Show InChI InChI=1S/C29H28F3N5O2/c30-29(31,32)26-15-25(37(36-26)23-8-1-4-19(12-23)16-33)28(39)35-22-7-2-5-20(13-22)27(34-17-18-10-11-18)21-6-3-9-24(38)14-21/h1-9,12-15,18,27,34,38H,10-11,16-17,33H2,(H,35,39) | PDB
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TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2XW4PXV |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416815
(1-(3-(Aminomethyl)phenyl)-N-(5-((cyclopropylmethyl...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(NCC1CC1)c1nccs1)C(F)(F)F Show InChI InChI=1S/C26H24F4N6OS/c27-19-7-6-17(23(25-32-8-9-38-25)33-14-15-4-5-15)11-20(19)34-24(37)21-12-22(26(28,29)30)35-36(21)18-3-1-2-16(10-18)13-31/h1-3,6-12,15,23,33H,4-5,13-14,31H2,(H,34,37) | PDB
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TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2XW4PXV |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM439400
(US10633345, Compound 119e | US10689346, Compound 1...)Show SMILES COc1ccccc1C(NCC1CC1)c1cccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c1 Show InChI InChI=1S/C30H30F3N5O2/c1-40-26-11-3-2-10-24(26)28(35-18-19-12-13-19)21-7-5-8-22(15-21)36-29(39)25-16-27(30(31,32)33)37-38(25)23-9-4-6-20(14-23)17-34/h2-11,14-16,19,28,35H,12-13,17-18,34H2,1H3,(H,36,39) | PDB
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TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2XW4PXV |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416821
(1-(3-(aminomethyl)phenyl)-N-(3-((3-aminophenyl)(cy...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(NCC1CC1)c1cccc(N)c1)C(F)(F)F Show InChI InChI=1S/C29H29F3N6O/c30-29(31,32)26-15-25(38(37-26)24-9-1-4-19(12-24)16-33)28(39)36-23-8-3-6-21(14-23)27(35-17-18-10-11-18)20-5-2-7-22(34)13-20/h1-9,12-15,18,27,35H,10-11,16-17,33-34H2,(H,36,39) | PDB
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TBA
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2XW4PXV |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416823
(1-(3-(aminomethyl)phenyl)-N-(3-(((cyclopropylmethy...)Show SMILES CC(C)c1ccc(cc1)C(NCC1CC1)c1cccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c1 Show InChI InChI=1S/C32H34F3N5O/c1-20(2)23-11-13-24(14-12-23)30(37-19-21-9-10-21)25-6-4-7-26(16-25)38-31(41)28-17-29(32(33,34)35)39-40(28)27-8-3-5-22(15-27)18-36/h3-8,11-17,20-21,30,37H,9-10,18-19,36H2,1-2H3,(H,38,41) | PDB
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2XW4PXV |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416827
(N-(3-((4-acetamidophenyl)(cyclopropylmethylamino)m...)Show SMILES CC(=O)Nc1ccc(cc1)C(NCC1CC1)c1cccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c1 Show InChI InChI=1S/C31H31F3N6O2/c1-19(41)37-24-12-10-22(11-13-24)29(36-18-20-8-9-20)23-5-3-6-25(15-23)38-30(42)27-16-28(31(32,33)34)39-40(27)26-7-2-4-21(14-26)17-35/h2-7,10-16,20,29,36H,8-9,17-18,35H2,1H3,(H,37,41)(H,38,42) | PDB
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2XW4PXV |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416828
(1-(3-(aminomethyl)phenyl)-N-(3-(3-cyclopropyl-1-(1...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(CCC1CC1)c1cc[nH]c1)C(F)(F)F | PDB
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2XW4PXV |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416829
(1-(3-(aminomethyl)phenyl)-N-(3-(((cyclopropylmethy...)Show SMILES Cc1ccc(cc1)C(NCC1CC1)c1cccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c1 Show InChI InChI=1S/C30H30F3N5O/c1-19-8-12-22(13-9-19)28(35-18-20-10-11-20)23-5-3-6-24(15-23)36-29(39)26-16-27(30(31,32)33)37-38(26)25-7-2-4-21(14-25)17-34/h2-9,12-16,20,28,35H,10-11,17-18,34H2,1H3,(H,36,39) | PDB
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2XW4PXV |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416830
(1-(3-(aminomethyl)phenyl)-N-(5-((4-cyanophenyl)(cy...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(NCC1CC1)c1ccc(cc1)C#N)C(F)(F)F Show InChI InChI=1S/C30H26F4N6O/c31-24-11-10-22(28(37-17-19-4-5-19)21-8-6-18(15-35)7-9-21)13-25(24)38-29(41)26-14-27(30(32,33)34)39-40(26)23-3-1-2-20(12-23)16-36/h1-3,6-14,19,28,37H,4-5,16-17,36H2,(H,38,41) | PDB
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TBA
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2XW4PXV |
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Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416831
(1-(3-(aminomethyl)phenyl)-N-(3-((cyclopropylmethyl...)Show SMILES Cn1cc(cn1)C(NCC1CC1)c1cccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c1 Show InChI InChI=1S/C27H28F3N7O/c1-36-16-20(15-33-36)25(32-14-17-8-9-17)19-5-3-6-21(11-19)34-26(38)23-12-24(27(28,29)30)35-37(23)22-7-2-4-18(10-22)13-31/h2-7,10-12,15-17,25,32H,8-9,13-14,31H2,1H3,(H,34,38) | PDB
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2XW4PXV |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416832
(1-(3-(aminomethyl)phenyl)-N-(3-((cyclopropylmethyl...)Show SMILES CS(=O)(=O)c1ccccc1C(NCC1CC1)c1cccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c1 Show InChI InChI=1S/C30H30F3N5O3S/c1-42(40,41)26-11-3-2-10-24(26)28(35-18-19-12-13-19)21-7-5-8-22(15-21)36-29(39)25-16-27(30(31,32)33)37-38(25)23-9-4-6-20(14-23)17-34/h2-11,14-16,19,28,35H,12-13,17-18,34H2,1H3,(H,36,39) | PDB
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BindingDB Entry DOI: 10.7270/Q2XW4PXV |
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Plasma kallikrein
(Homo sapiens (Human)) | BDBM416888
(1-(3-(aminomethyl)phenyl)-N-(3-(3-cyclopropyl-1-me...)Show SMILES COC(CCC1CC1)(c1cccnc1)c1cccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c1 Show InChI InChI=1S/C30H30F3N5O2/c1-40-29(13-12-20-10-11-20,23-7-4-14-35-19-23)22-6-3-8-24(16-22)36-28(39)26-17-27(30(31,32)33)37-38(26)25-9-2-5-21(15-25)18-34/h2-9,14-17,19-20H,10-13,18,34H2,1H3,(H,36,39) | PDB
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BindingDB Entry DOI: 10.7270/Q2XW4PXV |
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Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416890
(1-(3-(aminomethyl)phenyl)-N-(3-(((cyclopropylmethy...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(NCC1CC1)c1cccc(F)c1)C(F)(F)F Show InChI InChI=1S/C29H27F4N5O/c30-22-7-2-5-20(13-22)27(35-17-18-10-11-18)21-6-3-8-23(14-21)36-28(39)25-15-26(29(31,32)33)37-38(25)24-9-1-4-19(12-24)16-34/h1-9,12-15,18,27,35H,10-11,16-17,34H2,(H,36,39) | PDB
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BindingDB Entry DOI: 10.7270/Q2XW4PXV |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416891
(1-(3-(aminomethyl)phenyl)-N-(5-((3-cyanophenyl)(cy...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(NCC1CC1)c1cccc(c1)C#N)C(F)(F)F Show InChI InChI=1S/C30H26F4N6O/c31-24-10-9-22(28(37-17-18-7-8-18)21-5-1-3-19(11-21)15-35)13-25(24)38-29(41)26-14-27(30(32,33)34)39-40(26)23-6-2-4-20(12-23)16-36/h1-6,9-14,18,28,37H,7-8,16-17,36H2,(H,38,41) | PDB
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BindingDB Entry DOI: 10.7270/Q2XW4PXV |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416893
(1-(3-(aminomethyl)phenyl)-N-(3-(((cyclopropylmethy...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(NCC1CC1)c1ccc(F)cc1F)C(F)(F)F Show InChI InChI=1S/C29H26F5N5O/c30-20-9-10-23(24(31)13-20)27(36-16-17-7-8-17)19-4-2-5-21(12-19)37-28(40)25-14-26(29(32,33)34)38-39(25)22-6-1-3-18(11-22)15-35/h1-6,9-14,17,27,36H,7-8,15-16,35H2,(H,37,40) | PDB
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BindingDB Entry DOI: 10.7270/Q2XW4PXV |
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Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416894
(1-(3-(aminomethyl)phenyl)-N-(5-((4-cyanophenyl)(cy...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(OCC1CC1)c1ccc(cc1)C#N)C(F)(F)F Show InChI InChI=1S/C30H25F4N5O2/c31-24-11-10-22(28(41-17-19-4-5-19)21-8-6-18(15-35)7-9-21)13-25(24)37-29(40)26-14-27(30(32,33)34)38-39(26)23-3-1-2-20(12-23)16-36/h1-3,6-14,19,28H,4-5,16-17,36H2,(H,37,40) | PDB
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BindingDB Entry DOI: 10.7270/Q2XW4PXV |
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Ligand-Target Pair | |
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