Found 302 hits Enz. Inhib. hit(s) with all data for entry = 11315 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)) | BDBM416718
(1-(3-(aminomethyl)phenyl)-N-(2-fluoro-5-(phenyl(pr...)Show SMILES CCCN(c1ccccc1)c1ccc(F)c(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c1 Show InChI InChI=1S/C27H25F4N5O/c1-2-13-35(19-8-4-3-5-9-19)20-11-12-22(28)23(15-20)33-26(37)24-16-25(27(29,30)31)34-36(24)21-10-6-7-18(14-21)17-32/h3-12,14-16H,2,13,17,32H2,1H3,(H,33,37) | PDB
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| PC cid
PC sid
UniChem
| | 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/Q2J1078D |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416720
(1-(3-(aminomethyl)phenyl)-N-(2-fluoro-3-(phenyl(pr...)Show SMILES CCCN(c1ccccc1)c1cccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c1F Show InChI InChI=1S/C27H25F4N5O/c1-2-14-35(19-9-4-3-5-10-19)22-13-7-12-21(25(22)28)33-26(37)23-16-24(27(29,30)31)34-36(23)20-11-6-8-18(15-20)17-32/h3-13,15-16H,2,14,17,32H2,1H3,(H,33,37) | PDB
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| PC cid
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UniChem
| | 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/Q2J1078D |
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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UniChem
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TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2J1078D |
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/Q2J1078D |
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
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2J1078D |
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
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2J1078D |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM606402
(1-(3-(aminomethyl)phenyl)-N-(3-((cyclopropylmethyl...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(NCC1CC1)c1cccc(O)c1O)C(F)(F)F | PDB
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TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2J1078D |
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/Q2J1078D |
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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Citation and Details
BindingDB Entry DOI: 10.7270/Q2J1078D |
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/Q2J1078D |
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/Q2J1078D |
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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Citation and Details
BindingDB Entry DOI: 10.7270/Q2J1078D |
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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Citation and Details
BindingDB Entry DOI: 10.7270/Q2J1078D |
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/Q2J1078D |
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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Citation and Details
BindingDB Entry DOI: 10.7270/Q2J1078D |
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
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2J1078D |
More data for this
Ligand-Target Pair | |
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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Citation and Details
BindingDB Entry DOI: 10.7270/Q2J1078D |
More data for this
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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Citation and Details
BindingDB Entry DOI: 10.7270/Q2J1078D |
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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Citation and Details
BindingDB Entry DOI: 10.7270/Q2J1078D |
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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Citation and Details
BindingDB Entry DOI: 10.7270/Q2J1078D |
More data for this
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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Citation and Details
BindingDB Entry DOI: 10.7270/Q2J1078D |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416896
(1-(3-(aminomethyl)phenyl)-N-(3-(((cyclopropylmethy...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(NCC1CC1)c1cc(F)ccc1F)C(F)(F)F Show InChI InChI=1S/C29H26F5N5O/c30-20-9-10-24(31)23(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/Q2J1078D |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416897
(1-(3-(aminomethyl)phenyl)-N-(5-(3-cyclopropyl-1-hy...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(O)(CCC1CC1)c1cccnc1)C(F)(F)F Show InChI InChI=1S/C29H27F4N5O2/c30-23-9-8-20(28(40,11-10-18-6-7-18)21-4-2-12-35-17-21)14-24(23)36-27(39)25-15-26(29(31,32)33)37-38(25)22-5-1-3-19(13-22)16-34/h1-5,8-9,12-15,17-18,40H,6-7,10-11,16,34H2,(H,36,39) | PDB
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BindingDB Entry DOI: 10.7270/Q2J1078D |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416899
(1-(3-(aminomethyl)phenyl)-N-(3-(((cyclopropylmethy...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(NCC1CC1)c1c(F)cccc1F)C(F)(F)F Show InChI InChI=1S/C29H26F5N5O/c30-22-8-3-9-23(31)26(22)27(36-16-17-10-11-17)19-5-2-6-20(13-19)37-28(40)24-14-25(29(32,33)34)38-39(24)21-7-1-4-18(12-21)15-35/h1-9,12-14,17,27,36H,10-11,15-16,35H2,(H,37,40) | PDB
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BindingDB Entry DOI: 10.7270/Q2J1078D |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416900
(1-(3-(aminomethyl)phenyl)-N-(5-((3-cyanophenyl)(cy...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(OCC1CC1)c1cccc(c1)C#N)C(F)(F)F Show InChI InChI=1S/C30H25F4N5O2/c31-24-10-9-22(28(41-17-18-7-8-18)21-5-1-3-19(11-21)15-35)13-25(24)37-29(40)26-14-27(30(32,33)34)38-39(26)23-6-2-4-20(12-23)16-36/h1-6,9-14,18,28H,7-8,16-17,36H2,(H,37,40) | PDB
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BindingDB Entry DOI: 10.7270/Q2J1078D |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416902
(1-(3-(aminomethyl)phenyl)-N-(3-((2-chlorophenyl)((...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(NCC1CC1)c1ccccc1Cl)C(F)(F)F Show InChI InChI=1S/C29H27ClF3N5O/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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BindingDB Entry DOI: 10.7270/Q2J1078D |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416903
(Racemic 1-(3-(aminomethyl)phenyl)-N-(5-(3-cyclopro...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(O)(CCC1CC1)c1ccccc1)C(F)(F)F Show InChI InChI=1S/C30H28F4N4O2/c31-24-12-11-22(29(40,14-13-19-9-10-19)21-6-2-1-3-7-21)16-25(24)36-28(39)26-17-27(30(32,33)34)37-38(26)23-8-4-5-20(15-23)18-35/h1-8,11-12,15-17,19,40H,9-10,13-14,18,35H2,(H,36,39) | PDB
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BindingDB Entry DOI: 10.7270/Q2J1078D |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416902
(1-(3-(aminomethyl)phenyl)-N-(3-((2-chlorophenyl)((...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(NCC1CC1)c1ccccc1Cl)C(F)(F)F Show InChI InChI=1S/C29H27ClF3N5O/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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BindingDB Entry DOI: 10.7270/Q2J1078D |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416906
(1-(3-(aminomethyl)phenyl)-N-(5-((cyclopropylmethyl...)Show SMILES COc1ccc2ccccc2c1C(NCC1CC1)c1ccc(F)c(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c1 Show InChI InChI=1S/C34H31F4N5O2/c1-45-29-14-12-22-6-2-3-8-25(22)31(29)32(40-19-20-9-10-20)23-11-13-26(35)27(16-23)41-33(44)28-17-30(34(36,37)38)42-43(28)24-7-4-5-21(15-24)18-39/h2-8,11-17,20,32,40H,9-10,18-19,39H2,1H3,(H,41,44) | PDB
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BindingDB Entry DOI: 10.7270/Q2J1078D |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416908
(1-(3-(aminomethyl)phenyl)-N-(3-((2,4-dichloropheny...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(NCC1CC1)c1ccc(Cl)cc1Cl)C(F)(F)F Show InChI InChI=1S/C29H26Cl2F3N5O/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/Q2J1078D |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416909
(1-(3-(aminomethyl)phenyl)-N-(5-(3-cyclopropyl-1-hy...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(O)(CCC1CC1)c1ccccn1)C(F)(F)F Show InChI InChI=1S/C29H27F4N5O2/c30-22-10-9-20(28(40,12-11-18-7-8-18)25-6-1-2-13-35-25)15-23(22)36-27(39)24-16-26(29(31,32)33)37-38(24)21-5-3-4-19(14-21)17-34/h1-6,9-10,13-16,18,40H,7-8,11-12,17,34H2,(H,36,39) | PDB
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BindingDB Entry DOI: 10.7270/Q2J1078D |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416911
(1-(3-(aminomethyl)phenyl)-N-(3-(((cyclopropylmethy...)Show SMILES Cc1ccc(C(NCC2CC2)c2cccc(NC(=O)c3cc(nn3-c3cccc(CN)c3)C(F)(F)F)c2)c(C)c1 Show InChI InChI=1S/C31H32F3N5O/c1-19-9-12-26(20(2)13-19)29(36-18-21-10-11-21)23-6-4-7-24(15-23)37-30(40)27-16-28(31(32,33)34)38-39(27)25-8-3-5-22(14-25)17-35/h3-9,12-16,21,29,36H,10-11,17-18,35H2,1-2H3,(H,37,40) | PDB
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BindingDB Entry DOI: 10.7270/Q2J1078D |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416912
(1-(3-(aminomethyl)phenyl)-N-(3-(((cyclopropylmethy...)Show SMILES Cc1ccc(C)c(c1)C(NCC1CC1)c1cccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c1 Show InChI InChI=1S/C31H32F3N5O/c1-19-9-10-20(2)26(13-19)29(36-18-21-11-12-21)23-6-4-7-24(15-23)37-30(40)27-16-28(31(32,33)34)38-39(27)25-8-3-5-22(14-25)17-35/h3-10,13-16,21,29,36H,11-12,17-18,35H2,1-2H3,(H,37,40) | PDB
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BindingDB Entry DOI: 10.7270/Q2J1078D |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM606445
((+)-1-(3-cyanophenyl)-N-(3-((cyclopropylmethoxy)(p...)Show SMILES FC(F)(F)c1cc(C(=O)Nc2cccc(c2)C(OCC2CC2)c2ccccc2)n(n1)-c1cccc(c1)C#N | PDB
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BindingDB Entry DOI: 10.7270/Q2J1078D |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416773
(1-(3-(aminomethyl)phenyl)-N-(5-(((cyclopropylmethy...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(NCC1CC1)c1ccccc1)C(F)(F)F Show InChI InChI=1S/C29H27F4N5O/c30-23-12-11-21(27(35-17-18-9-10-18)20-6-2-1-3-7-20)14-24(23)36-28(39)25-15-26(29(31,32)33)37-38(25)22-8-4-5-19(13-22)16-34/h1-8,11-15,18,27,35H,9-10,16-17,34H2,(H,36,39) | PDB
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BindingDB Entry DOI: 10.7270/Q2J1078D |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416775
(1-(3-(aminomethyl)phenyl)-N-(3-((cyclopropylmethox...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(OCC1CC1)c1ccccc1)C(F)(F)F Show InChI InChI=1S/C29H27F3N4O2/c30-29(31,32)26-16-25(36(35-26)24-11-4-6-20(14-24)17-33)28(37)34-23-10-5-9-22(15-23)27(38-18-19-12-13-19)21-7-2-1-3-8-21/h1-11,14-16,19,27H,12-13,17-18,33H2,(H,34,37) | PDB
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BindingDB Entry DOI: 10.7270/Q2J1078D |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416773
(1-(3-(aminomethyl)phenyl)-N-(5-(((cyclopropylmethy...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(NCC1CC1)c1ccccc1)C(F)(F)F Show InChI InChI=1S/C29H27F4N5O/c30-23-12-11-21(27(35-17-18-9-10-18)20-6-2-1-3-7-20)14-24(23)36-28(39)25-15-26(29(31,32)33)37-38(25)22-8-4-5-19(13-22)16-34/h1-8,11-15,18,27,35H,9-10,16-17,34H2,(H,36,39) | PDB
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BindingDB Entry DOI: 10.7270/Q2J1078D |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416843
(1-(3-(aminomethyl)phenyl)-N-(3-((4-aminophenyl)(cy...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(NCC1CC1)c1ccc(N)cc1)C(F)(F)F Show InChI InChI=1S/C29H29F3N6O/c30-29(31,32)26-15-25(38(37-26)24-6-1-3-19(13-24)16-33)28(39)36-23-5-2-4-21(14-23)27(35-17-18-7-8-18)20-9-11-22(34)12-10-20/h1-6,9-15,18,27,35H,7-8,16-17,33-34H2,(H,36,39) | PDB
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BindingDB Entry DOI: 10.7270/Q2J1078D |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416897
(1-(3-(aminomethyl)phenyl)-N-(5-(3-cyclopropyl-1-hy...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(O)(CCC1CC1)c1cccnc1)C(F)(F)F Show InChI InChI=1S/C29H27F4N5O2/c30-23-9-8-20(28(40,11-10-18-6-7-18)21-4-2-12-35-17-21)14-24(23)36-27(39)25-15-26(29(31,32)33)37-38(25)22-5-1-3-19(13-22)16-34/h1-5,8-9,12-15,17-18,40H,6-7,10-11,16,34H2,(H,36,39) | PDB
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BindingDB Entry DOI: 10.7270/Q2J1078D |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416843
(1-(3-(aminomethyl)phenyl)-N-(3-((4-aminophenyl)(cy...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(NCC1CC1)c1ccc(N)cc1)C(F)(F)F Show InChI InChI=1S/C29H29F3N6O/c30-29(31,32)26-15-25(38(37-26)24-6-1-3-19(13-24)16-33)28(39)36-23-5-2-4-21(14-23)27(35-17-18-7-8-18)20-9-11-22(34)12-10-20/h1-6,9-15,18,27,35H,7-8,16-17,33-34H2,(H,36,39) | PDB
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BindingDB Entry DOI: 10.7270/Q2J1078D |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416897
(1-(3-(aminomethyl)phenyl)-N-(5-(3-cyclopropyl-1-hy...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(O)(CCC1CC1)c1cccnc1)C(F)(F)F Show InChI InChI=1S/C29H27F4N5O2/c30-23-9-8-20(28(40,11-10-18-6-7-18)21-4-2-12-35-17-21)14-24(23)36-27(39)25-15-26(29(31,32)33)37-38(25)22-5-1-3-19(13-22)16-34/h1-5,8-9,12-15,17-18,40H,6-7,10-11,16,34H2,(H,36,39) | PDB
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BindingDB Entry DOI: 10.7270/Q2J1078D |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416721
(Racemic 1-(3-(aminomethyl)phenyl)-N-(3-((cycloprop...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(OCC1CC1)c1ccccn1)C(F)(F)F Show InChI InChI=1S/C28H26F3N5O2/c29-28(30,31)25-15-24(36(35-25)22-8-3-5-19(13-22)16-32)27(37)34-21-7-4-6-20(14-21)26(38-17-18-10-11-18)23-9-1-2-12-33-23/h1-9,12-15,18,26H,10-11,16-17,32H2,(H,34,37) | PDB
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BindingDB Entry DOI: 10.7270/Q2J1078D |
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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Citation and Details
BindingDB Entry DOI: 10.7270/Q2J1078D |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416721
(Racemic 1-(3-(aminomethyl)phenyl)-N-(3-((cycloprop...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(OCC1CC1)c1ccccn1)C(F)(F)F Show InChI InChI=1S/C28H26F3N5O2/c29-28(30,31)25-15-24(36(35-25)22-8-3-5-19(13-22)16-32)27(37)34-21-7-4-6-20(14-21)26(38-17-18-10-11-18)23-9-1-2-12-33-23/h1-9,12-15,18,26H,10-11,16-17,32H2,(H,34,37) | PDB
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2J1078D |
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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Citation and Details
BindingDB Entry DOI: 10.7270/Q2J1078D |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416930
(1-(3-(Aminomethyl)phenyl)-N-(3-((3-bromo-4-hydroxy...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(NCC1CC1)c1ccc(O)c(Br)c1)C(F)(F)F Show InChI InChI=1S/C29H27BrF3N5O2/c30-23-13-20(9-10-25(23)39)27(35-16-17-7-8-17)19-4-2-5-21(12-19)36-28(40)24-14-26(29(31,32)33)37-38(24)22-6-1-3-18(11-22)15-34/h1-6,9-14,17,27,35,39H,7-8,15-16,34H2,(H,36,40) | PDB
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2J1078D |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416725
(Racemic 1-(3-(aminomethyl)phenyl)-N-(3-((cycloprop...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(OCC1CC1)c1cccnc1)C(F)(F)F Show InChI InChI=1S/C28H26F3N5O2/c29-28(30,31)25-14-24(36(35-25)23-8-1-4-19(12-23)15-32)27(37)34-22-7-2-5-20(13-22)26(38-17-18-9-10-18)21-6-3-11-33-16-21/h1-8,11-14,16,18,26H,9-10,15,17,32H2,(H,34,37) | PDB
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2J1078D |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416909
(1-(3-(aminomethyl)phenyl)-N-(5-(3-cyclopropyl-1-hy...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(O)(CCC1CC1)c1ccccn1)C(F)(F)F Show InChI InChI=1S/C29H27F4N5O2/c30-22-10-9-20(28(40,12-11-18-7-8-18)25-6-1-2-13-35-25)15-23(22)36-27(39)24-16-26(29(31,32)33)37-38(24)21-5-3-4-19(14-21)17-34/h1-6,9-10,13-16,18,40H,7-8,11-12,17,34H2,(H,36,39) | PDB
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2J1078D |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416933
(1-(3-(aminomethyl)phenyl)-N-(3-(3-cyclopropyl-1-(2...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(CCC1CC1)n1ccccc1=O)C(F)(F)F Show InChI InChI=1S/C29H28F3N5O2/c30-29(31,32)26-17-25(37(35-26)23-8-3-5-20(15-23)18-33)28(39)34-22-7-4-6-21(16-22)24(13-12-19-10-11-19)36-14-2-1-9-27(36)38/h1-9,14-17,19,24H,10-13,18,33H2,(H,34,39) | PDB
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2J1078D |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416725
(Racemic 1-(3-(aminomethyl)phenyl)-N-(3-((cycloprop...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(OCC1CC1)c1cccnc1)C(F)(F)F Show InChI InChI=1S/C28H26F3N5O2/c29-28(30,31)25-14-24(36(35-25)23-8-1-4-19(12-23)15-32)27(37)34-22-7-2-5-20(13-22)26(38-17-18-9-10-18)21-6-3-11-33-16-21/h1-8,11-14,16,18,26H,9-10,15,17,32H2,(H,34,37) | PDB
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2J1078D |
More data for this
Ligand-Target Pair | |
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