Found 5344 hits with Last Name = 'kotian' and Initial = 'pl' 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)) | BDBM50579244
(Avoralstat | BCX-4161)Show SMILES COc1cc(c(cc1C=C)C(=O)Nc1ccc(cc1)C(N)=N)-c1ccc(nc1C(O)=O)C(=O)NCC1CC1 | PDB
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UniChem
| Article
PubMed
| 0.260 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of purified human plasma kallikrein assessed as inhibition constant using H-D-Pro-Phe-Arg-pNA.2HCl as substrate measured after 3 mins by m... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00511
BindingDB Entry DOI: 10.7270/Q29C7288 |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416926
((+)-1-(3-(aminomethyl)phenyl)-N-(5-((3-cyanophenyl...)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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| 0.440 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of purified human plasma kallikrein assessed as inhibition constant using H-D-Pro-Phe-Arg-pNA.2HCl as substrate measured after 3 mins by m... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00511
BindingDB Entry DOI: 10.7270/Q29C7288 |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416770
(Racemic 1-(3-(aminomethyl)phenyl)-N-(3-(3-cyclopro...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(O)(CCC1CC1)c1cccnc1)C(F)(F)F Show InChI InChI=1S/C29H28F3N5O2/c30-29(31,32)26-16-25(37(36-26)24-8-1-4-20(14-24)17-33)27(38)35-23-7-2-5-21(15-23)28(39,12-11-19-9-10-19)22-6-3-13-34-18-22/h1-8,13-16,18-19,39H,9-12,17,33H2,(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)) | 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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TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2XW4PXV |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416774
(1-(3-(aminomethyl)phenyl)-N-(3-(3-cyclopropyl-1-hy...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(O)(CCC1CC1)c1ccncc1)C(F)(F)F Show InChI InChI=1S/C29H28F3N5O2/c30-29(31,32)26-17-25(37(36-26)24-6-1-3-20(15-24)18-33)27(38)35-23-5-2-4-22(16-23)28(39,12-9-19-7-8-19)21-10-13-34-14-11-21/h1-6,10-11,13-17,19,39H,7-9,12,18,33H2,(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)) | 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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TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2XW4PXV |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416777
(1-(3-(aminomethyl)phenyl)-N-(3-(((cyclopropylmethy...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(NCC1CC1)c1cn[nH]c1)C(F)(F)F | 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)) | BDBM416779
(1-(3-(aminomethyl)phenyl)-N-(3-((cyclopropylmethox...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(C(OCC2CC2)c2ccccc2)c1F)C(F)(F)F Show InChI InChI=1S/C29H26F4N4O2/c30-26-22(27(39-17-18-12-13-18)20-7-2-1-3-8-20)10-5-11-23(26)35-28(38)24-15-25(29(31,32)33)36-37(24)21-9-4-6-19(14-21)16-34/h1-11,14-15,18,27H,12-13,16-17,34H2,(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)) | BDBM416780
(1-(3-(aminomethyl)phenyl)-N-(3-((cyclopropylmethyl...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(NCC1CC1)c1nccs1)C(F)(F)F Show InChI InChI=1S/C26H25F3N6OS/c27-26(28,29)22-13-21(35(34-22)20-6-1-3-17(11-20)14-30)24(36)33-19-5-2-4-18(12-19)23(25-31-9-10-37-25)32-15-16-7-8-16/h1-6,9-13,16,23,32H,7-8,14-15,30H2,(H,33,36) | 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)) | BDBM416782
(1-(3-(Aminomethyl)phenyl)-N-(3-((cyclopropylmethyl...)Show SMILES COc1cccc(c1)C(NCC1CC1)c1cccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c1 Show InChI InChI=1S/C30H30F3N5O2/c1-40-25-10-4-7-22(15-25)28(35-18-19-11-12-19)21-6-3-8-23(14-21)36-29(39)26-16-27(30(31,32)33)37-38(26)24-9-2-5-20(13-24)17-34/h2-10,13-16,19,28,35H,11-12,17-18,34H2,1H3,(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)) | BDBM416783
(2-(3-Aminomethyl-phenyl)-5-trifluoromethyl-2H-pyra...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(NCC1CC1)c1ccc2ccccc2c1)C(F)(F)F Show InChI InChI=1S/C33H30F3N5O/c34-33(35,36)30-18-29(41(40-30)28-10-3-5-22(15-28)19-37)32(42)39-27-9-4-8-25(17-27)31(38-20-21-11-12-21)26-14-13-23-6-1-2-7-24(23)16-26/h1-10,13-18,21,31,38H,11-12,19-20,37H2,(H,39,42) | 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)) | BDBM416784
(1-(3-(aminomethyl)phenyl)-N-(5-((cyclopropylmethyl...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(NCC1CC1)c1cccnc1)C(F)(F)F Show InChI InChI=1S/C28H26F4N6O/c29-22-9-8-19(26(35-15-17-6-7-17)20-4-2-10-34-16-20)12-23(22)36-27(39)24-13-25(28(30,31)32)37-38(24)21-5-1-3-18(11-21)14-33/h1-5,8-13,16-17,26,35H,6-7,14-15,33H2,(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)) | BDBM416785
(1-(3-(Aminomethyl)phenyl)-N-(3-((cyclopropylmethyl...)Show SMILES Cc1cccc(c1)C(NCC1CC1)c1cccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c1 Show InChI InChI=1S/C30H30F3N5O/c1-19-5-2-7-22(13-19)28(35-18-20-11-12-20)23-8-4-9-24(15-23)36-29(39)26-16-27(30(31,32)33)37-38(26)25-10-3-6-21(14-25)17-34/h2-10,13-16,20,28,35H,11-12,17-18,34H2,1H3,(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)) | BDBM416786
(2-(3-Aminomethyl-phenyl)-5-trifluoromethyl-2H-pyra...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(NCC1CC1)c1cccc2ccccc12)C(F)(F)F Show InChI InChI=1S/C33H30F3N5O/c34-33(35,36)30-18-29(41(40-30)26-11-3-6-22(16-26)19-37)32(42)39-25-10-4-9-24(17-25)31(38-20-21-14-15-21)28-13-5-8-23-7-1-2-12-27(23)28/h1-13,16-18,21,31,38H,14-15,19-20,37H2,(H,39,42) | 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)) | BDBM416787
(1-(3-(aminomethyl)phenyl)-N-(3-cyclopropyl-5-((cyc...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(Cc2ccccc2NCC2CC2)cc(c1)C1CC1)C(F)(F)F Show InChI InChI=1S/C32H32F3N5O/c33-32(34,35)30-17-29(40(39-30)27-6-3-4-21(15-27)18-36)31(41)38-26-14-22(13-25(16-26)23-10-11-23)12-24-5-1-2-7-28(24)37-19-20-8-9-20/h1-7,13-17,20,23,37H,8-12,18-19,36H2,(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)) | BDBM416788
(1-(3-(Aminomethyl)phenyl)-N-(3-((cyclopropylmethyl...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(NCC1CC1)c1cccc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C30H27F6N5O/c31-29(32,33)22-7-2-5-20(13-22)27(38-17-18-10-11-18)21-6-3-8-23(14-21)39-28(42)25-15-26(30(34,35)36)40-41(25)24-9-1-4-19(12-24)16-37/h1-9,12-15,18,27,38H,10-11,16-17,37H2,(H,39,42) | 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)) | BDBM416789
(1-(3-(aminomethyl)phenyl)-N-(5-((4-aminophenyl)(cy...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(NCC1CC1)c1ccc(N)cc1)C(F)(F)F Show InChI InChI=1S/C29H28F4N6O/c30-23-11-8-20(27(36-16-17-4-5-17)19-6-9-21(35)10-7-19)13-24(23)37-28(40)25-14-26(29(31,32)33)38-39(25)22-3-1-2-18(12-22)15-34/h1-3,6-14,17,27,36H,4-5,15-16,34-35H2,(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)) | BDBM416790
(1-(3-(Aminomethyl)phenyl)-N-(2-chloro-5-((cyclopro...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1Cl)C(NCC1CC1)c1cccnc1)C(F)(F)F Show InChI InChI=1S/C28H26ClF3N6O/c29-22-9-8-19(26(35-15-17-6-7-17)20-4-2-10-34-16-20)12-23(22)36-27(39)24-13-25(28(30,31)32)37-38(24)21-5-1-3-18(11-21)14-33/h1-5,8-13,16-17,26,35H,6-7,14-15,33H2,(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)) | BDBM416791
(1-(3-(aminomethyl)phenyl)-N-(3-((cyclopropylmethyl...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(NCC1CC1)c1ccc(cc1)S(N)(=O)=O)C(F)(F)F Show InChI InChI=1S/C29H29F3N6O3S/c30-29(31,32)26-15-25(38(37-26)23-6-1-3-19(13-23)16-33)28(39)36-22-5-2-4-21(14-22)27(35-17-18-7-8-18)20-9-11-24(12-10-20)42(34,40)41/h1-6,9-15,18,27,35H,7-8,16-17,33H2,(H,36,39)(H2,34,40,41) | 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)) | BDBM416792
(1-(3-(aminomethyl)phenyl)-N-(5-((3-aminophenyl)(cy...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(NCC1CC1)c1cccc(N)c1)C(F)(F)F Show InChI InChI=1S/C29H28F4N6O/c30-23-10-9-20(27(36-16-17-7-8-17)19-4-2-5-21(35)12-19)13-24(23)37-28(40)25-14-26(29(31,32)33)38-39(25)22-6-1-3-18(11-22)15-34/h1-6,9-14,17,27,36H,7-8,15-16,34-35H2,(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)) | BDBM416794
(Racemic 1-(3-(aminomethyl)phenyl)-N-(5-((cycloprop...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(OCC1CC1)c1cccnc1)C(F)(F)F Show InChI InChI=1S/C28H25F4N5O2/c29-22-9-8-19(26(39-16-17-6-7-17)20-4-2-10-34-15-20)12-23(22)35-27(38)24-13-25(28(30,31)32)36-37(24)21-5-1-3-18(11-21)14-33/h1-5,8-13,15,17,26H,6-7,14,16,33H2,(H,35,38) | 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)) | BDBM416795
(1-(3-(aminomethyl)phenyl)-N-(3-((cyclopropylmethyl...)Show SMILES CS(=O)(=O)c1ccc(cc1)C(NCC1CC1)c1cccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c1 Show InChI InChI=1S/C30H30F3N5O3S/c1-42(40,41)25-12-10-21(11-13-25)28(35-18-19-8-9-19)22-5-3-6-23(15-22)36-29(39)26-16-27(30(31,32)33)37-38(26)24-7-2-4-20(14-24)17-34/h2-7,10-16,19,28,35H,8-9,17-18,34H2,1H3,(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)) | BDBM416796
(1-(3-(aminomethyl)phenyl)-N-(5-(((cyclopropylmethy...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(NCC1CC1)c1ccncc1)C(F)(F)F Show InChI InChI=1S/C28H26F4N6O/c29-22-7-6-20(26(35-16-17-4-5-17)19-8-10-34-11-9-19)13-23(22)36-27(39)24-14-25(28(30,31)32)37-38(24)21-3-1-2-18(12-21)15-33/h1-3,6-14,17,26,35H,4-5,15-16,33H2,(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)) | BDBM416797
(1-(3-(aminomethyl)phenyl)-N-(5-fluoro-2-methyl-1,2...)Show SMILES CN1CCc2c(C1)ccc(NC(=O)c1cc(nn1-c1cccc(CN)c1)C(F)(F)F)c2F Show InChI InChI=1S/C22H21F4N5O/c1-30-8-7-16-14(12-30)5-6-17(20(16)23)28-21(32)18-10-19(22(24,25)26)29-31(18)15-4-2-3-13(9-15)11-27/h2-6,9-10H,7-8,11-12,27H2,1H3,(H,28,32) | 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)) | BDBM416798
(1-(3-(aminomethyl)phenyl)-N-(3-((cyclopropylmethyl...)Show SMILES CS(=O)(=O)c1cccc(c1)C(NCC1CC1)c1cccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c1 Show InChI InChI=1S/C30H30F3N5O3S/c1-42(40,41)25-10-4-7-22(15-25)28(35-18-19-11-12-19)21-6-3-8-23(14-21)36-29(39)26-16-27(30(31,32)33)37-38(26)24-9-2-5-20(13-24)17-34/h2-10,13-16,19,28,35H,11-12,17-18,34H2,1H3,(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)) | BDBM416799
(2-(3-Aminomethyl-phenyl)-5-trifluoromethyl-2H-pyra...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(NCC1CC1)c1ccc(cc1)-c1ccccc1)C(F)(F)F Show InChI InChI=1S/C35H32F3N5O/c36-35(37,38)32-20-31(43(42-32)30-11-4-6-24(18-30)21-39)34(44)41-29-10-5-9-28(19-29)33(40-22-23-12-13-23)27-16-14-26(15-17-27)25-7-2-1-3-8-25/h1-11,14-20,23,33,40H,12-13,21-22,39H2,(H,41,44) | 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)) | BDBM416987
((+-)-N-(5-(1-amino-3-cyclopropyl-1-phenylpropyl)-2...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(N)(CCC1CC1)c1ccccc1)C(F)(F)F Show InChI InChI=1S/C30H29F4N5O/c31-24-12-11-22(29(36,14-13-19-9-10-19)21-6-2-1-3-7-21)16-25(24)37-28(40)26-17-27(30(32,33)34)38-39(26)23-8-4-5-20(15-23)18-35/h1-8,11-12,15-17,19H,9-10,13-14,18,35-36H2,(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)) | BDBM416988
((+)-N-(3-(1-amino-1-(4-cyanophenyl)-3-cyclopropylp...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(N)(CCC1CC1)c1ccc(cc1)C#N)C(F)(F)F Show InChI InChI=1S/C31H29F3N6O/c32-31(33,34)28-17-27(40(39-28)26-6-1-3-22(15-26)19-36)29(41)38-25-5-2-4-24(16-25)30(37,14-13-20-7-8-20)23-11-9-21(18-35)10-12-23/h1-6,9-12,15-17,20H,7-8,13-14,19,36-37H2,(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)) | BDBM416989
((+)-N-(5-(1-amino-3-cyclopropyl-1-(pyridin-4-yl)pr...)Show SMILES Nc1nccc2ccc(cc12)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(N)(CCC1CC1)c1ccncc1)C(F)(F)F Show InChI InChI=1S/C31H27F4N7O/c32-24-6-4-21(30(37,11-7-18-1-2-18)20-9-12-38-13-10-20)15-25(24)40-29(43)26-17-27(31(33,34)35)41-42(26)22-5-3-19-8-14-39-28(36)23(19)16-22/h3-6,8-10,12-18H,1-2,7,11,37H2,(H2,36,39)(H,40,43) | 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)) | BDBM416987
((+-)-N-(5-(1-amino-3-cyclopropyl-1-phenylpropyl)-2...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(N)(CCC1CC1)c1ccccc1)C(F)(F)F Show InChI InChI=1S/C30H29F4N5O/c31-24-12-11-22(29(36,14-13-19-9-10-19)21-6-2-1-3-7-21)16-25(24)37-28(40)26-17-27(30(32,33)34)38-39(26)23-8-4-5-20(15-23)18-35/h1-8,11-12,15-17,19H,9-10,13-14,18,35-36H2,(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)) | BDBM416991
((+)-N-(3-(1-amino-1-(3-cyanophenyl)-3-cyclopropylp...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(N)(CCC1CC1)c1cccc(c1)C#N)C(F)(F)F Show InChI InChI=1S/C31H29F3N6O/c32-31(33,34)28-17-27(40(39-28)26-9-2-5-22(15-26)19-36)29(41)38-25-8-3-7-24(16-25)30(37,13-12-20-10-11-20)23-6-1-4-21(14-23)18-35/h1-9,14-17,20H,10-13,19,36-37H2,(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)) | BDBM416992
((+-)-1-(3-(aminomethyl)phenyl)-N-(5-(3-cyclopropyl...)Show SMILES CS(=O)(=O)NC(CCC1CC1)(c1ccncc1)c1ccc(F)c(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c1 Show InChI InChI=1S/C30H30F4N6O3S/c1-44(42,43)39-29(12-9-19-5-6-19,21-10-13-36-14-11-21)22-7-8-24(31)25(16-22)37-28(41)26-17-27(30(32,33)34)38-40(26)23-4-2-3-20(15-23)18-35/h2-4,7-8,10-11,13-17,19,39H,5-6,9,12,18,35H2,1H3,(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)) | BDBM416993
((+)-N-(5-(1-amino-1-(4-cyanophenyl)-3-cyclopropylp...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(N)(CCC1CC1)c1ccc(cc1)C#N)C(F)(F)F Show InChI InChI=1S/C31H28F4N6O/c32-25-11-10-23(30(38,13-12-19-4-5-19)22-8-6-20(17-36)7-9-22)15-26(25)39-29(42)27-16-28(31(33,34)35)40-41(27)24-3-1-2-21(14-24)18-37/h1-3,6-11,14-16,19H,4-5,12-13,18,37-38H2,(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)) | BDBM439578
(US10633345, Compound 257b | US10689346, Compound 2...)Show SMILES Nc1nccc2ccc(cc12)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(NCC1CC1)c1cccc(c1)C#N)C(F)(F)F Show InChI InChI=1S/C32H25F4N7O/c33-25-9-7-22(29(40-17-18-4-5-18)21-3-1-2-19(12-21)16-37)13-26(25)41-31(44)27-15-28(32(34,35)36)42-43(27)23-8-6-20-10-11-39-30(38)24(20)14-23/h1-3,6-15,18,29,40H,4-5,17H2,(H2,38,39)(H,41,44) | 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)) | BDBM416996
((+)-N-(5-(1-amino-1-(3-cyanophenyl)-3-cyclopropylp...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(N)(CCC1CC1)c1cccc(c1)C#N)C(F)(F)F Show InChI InChI=1S/C31H28F4N6O/c32-25-10-9-23(30(38,12-11-19-7-8-19)22-5-1-3-20(13-22)17-36)15-26(25)39-29(42)27-16-28(31(33,34)35)40-41(27)24-6-2-4-21(14-24)18-37/h1-6,9-10,13-16,19H,7-8,11-12,18,37-38H2,(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)) | BDBM416998
((+)-N-(5-(1-amino-1-(4-cyanophenyl)-3-cyclopropylp...)Show SMILES Nc1nccc2ccc(cc12)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(N)(CCC1CC1)c1ccc(cc1)C#N)C(F)(F)F Show InChI InChI=1S/C33H27F4N7O/c34-26-10-8-23(32(40,13-11-19-1-2-19)22-6-3-20(18-38)4-7-22)15-27(26)42-31(45)28-17-29(33(35,36)37)43-44(28)24-9-5-21-12-14-41-30(39)25(21)16-24/h3-10,12,14-17,19H,1-2,11,13,40H2,(H2,39,41)(H,42,45) | PDB
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BindingDB Entry DOI: 10.7270/Q2XW4PXV |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416993
((+)-N-(5-(1-amino-1-(4-cyanophenyl)-3-cyclopropylp...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(N)(CCC1CC1)c1ccc(cc1)C#N)C(F)(F)F Show InChI InChI=1S/C31H28F4N6O/c32-25-11-10-23(30(38,13-12-19-4-5-19)22-8-6-20(17-36)7-9-22)15-26(25)39-29(42)27-16-28(31(33,34)35)40-41(27)24-3-1-2-21(14-24)18-37/h1-3,6-11,14-16,19H,4-5,12-13,18,37-38H2,(H,39,42) | PDB
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BindingDB Entry DOI: 10.7270/Q2XW4PXV |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM417000
((+-)-1-(3-(aminomethyl)phenyl)-3-cyano-N-(5-((cycl...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(NCC1CC1)c1ccccc1)C#N Show InChI InChI=1S/C29H27FN6O/c30-25-12-11-22(28(33-18-19-9-10-19)21-6-2-1-3-7-21)14-26(25)34-29(37)27-15-23(17-32)35-36(27)24-8-4-5-20(13-24)16-31/h1-8,11-15,19,28,33H,9-10,16,18,31H2,(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)) | BDBM417001
((+)-N-(5-(1-amino-3-cyclopropyl-1-phenylpropyl)-2-...)Show SMILES Nc1nccc2ccc(cc12)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(N)(CCC1CC1)c1ccccc1)C(F)(F)F Show InChI InChI=1S/C32H28F4N6O/c33-25-11-9-22(31(38,14-12-19-6-7-19)21-4-2-1-3-5-21)16-26(25)40-30(43)27-18-28(32(34,35)36)41-42(27)23-10-8-20-13-15-39-29(37)24(20)17-23/h1-5,8-11,13,15-19H,6-7,12,14,38H2,(H2,37,39)(H,40,43) | 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)) | BDBM417003
((+)-1-(3-carbamimidoylphenyl)-N-(5-((3-cyanophenyl...)Show SMILES NC(=N)c1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(NCC1CC1)c1cccc(c1)C#N)C(F)(F)F Show InChI InChI=1S/C30H25F4N7O/c31-23-10-9-20(27(38-16-17-7-8-17)19-4-1-3-18(11-19)15-35)13-24(23)39-29(42)25-14-26(30(32,33)34)40-41(25)22-6-2-5-21(12-22)28(36)37/h1-6,9-14,17,27,38H,7-8,16H2,(H3,36,37)(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)) | BDBM417004
((+-)-1-(1-aminoisoquinolin-7-yl)-N-(5-((cyclopropy...)Show SMILES Nc1nccc2ccc(cc12)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(NCC1CC1)c1ccncc1)C(F)(F)F Show InChI InChI=1S/C30H25F4N7O/c31-23-6-4-20(27(38-16-17-1-2-17)19-7-10-36-11-8-19)13-24(23)39-29(42)25-15-26(30(32,33)34)40-41(25)21-5-3-18-9-12-37-28(35)22(18)14-21/h3-15,17,27,38H,1-2,16H2,(H2,35,37)(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)) | BDBM417006
((+)-N-(5-(1-amino-1-(3-cyanophenyl)-3-cyclopropylp...)Show SMILES NC(=N)c1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(N)(CCC1CC1)c1cccc(c1)C#N)C(F)(F)F Show InChI InChI=1S/C31H27F4N7O/c32-24-10-9-22(30(39,12-11-18-7-8-18)21-5-1-3-19(13-21)17-36)15-25(24)40-29(43)26-16-27(31(33,34)35)41-42(26)23-6-2-4-20(14-23)28(37)38/h1-6,9-10,13-16,18H,7-8,11-12,39H2,(H3,37,38)(H,40,43) | PDB
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| | 25.1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
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)) | BDBM417007
((+)-N-(5-(1-amino-1-(3-cyanophenyl)-3-cyclopropylp...)Show SMILES Nc1nccc2ccc(cc12)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(N)(CCC1CC1)c1cccc(c1)C#N)C(F)(F)F Show InChI InChI=1S/C33H27F4N7O/c34-26-9-7-23(32(40,12-10-19-4-5-19)22-3-1-2-20(14-22)18-38)15-27(26)42-31(45)28-17-29(33(35,36)37)43-44(28)24-8-6-21-11-13-41-30(39)25(21)16-24/h1-3,6-9,11,13-17,19H,4-5,10,12,40H2,(H2,39,41)(H,42,45) | PDB
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UniChem
| | 25.1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
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)) | BDBM417008
((+)-N-(5-(1-amino-1-(6-cyanopyridin-2-yl)-3-cyclop...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(N)(CCC1CC1)c1cccc(n1)C#N)C(F)(F)F Show InChI InChI=1S/C30H27F4N7O/c31-23-10-9-20(29(37,12-11-18-7-8-18)26-6-2-4-21(17-36)38-26)14-24(23)39-28(42)25-15-27(30(32,33)34)40-41(25)22-5-1-3-19(13-22)16-35/h1-6,9-10,13-15,18H,7-8,11-12,16,35,37H2,(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)) | BDBM417009
(1-(3-carbamimidoylphenyl)-N-(5-((+-)-3-cyclopropyl...)Show SMILES CC(C)(C)[S@@](=O)NC(CCC1CC1)(c1cccnc1)c1ccc(F)c(NC(=O)c2cc(nn2-c2cccc(c2)C(N)=N)C(F)(F)F)c1 Show InChI InChI=1S/C33H35F4N7O2S/c1-31(2,3)47(46)43-32(14-13-20-9-10-20,23-7-5-15-40-19-23)22-11-12-25(34)26(17-22)41-30(45)27-18-28(33(35,36)37)42-44(27)24-8-4-6-21(16-24)29(38)39/h4-8,11-12,15-20,43H,9-10,13-14H2,1-3H3,(H3,38,39)(H,41,45)/t32?,47-/m1/s1 | 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)) | BDBM417012
((+)-N-(5-(1-amino-1-(4-cyanophenyl)-3-cyclopropylp...)Show SMILES NC(=N)c1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(N)(CCC1CC1)c1ccc(cc1)C#N)C(F)(F)F Show InChI InChI=1S/C31H27F4N7O/c32-24-11-10-22(30(39,13-12-18-4-5-18)21-8-6-19(17-36)7-9-21)15-25(24)40-29(43)26-16-27(31(33,34)35)41-42(26)23-3-1-2-20(14-23)28(37)38/h1-3,6-11,14-16,18H,4-5,12-13,39H2,(H3,37,38)(H,40,43) | 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)) | BDBM417013
(1-(1-aminoisoquinolin-7-yl)-N-(5-(3-cyclopropyl-1-...)Show SMILES Nc1nccc2ccc(cc12)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(CCC1CC1)n1ccccc1=O)C(F)(F)F Show InChI InChI=1S/C31H26F4N6O2/c32-23-10-8-20(25(11-6-18-4-5-18)40-14-2-1-3-28(40)42)15-24(23)38-30(43)26-17-27(31(33,34)35)39-41(26)21-9-7-19-12-13-37-29(36)22(19)16-21/h1-3,7-10,12-18,25H,4-6,11H2,(H2,36,37)(H,38,43) | 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)) | BDBM417014
((+-)-N-(5-(1-amino-1-(3-carbamoylphenyl)-3-cyclopr...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(N)(CCC1CC1)c1cccc(c1)C(N)=O)C(F)(F)F Show InChI InChI=1S/C31H30F4N6O2/c32-24-10-9-22(30(38,12-11-18-7-8-18)21-5-2-4-20(14-21)28(37)42)15-25(24)39-29(43)26-16-27(31(33,34)35)40-41(26)23-6-1-3-19(13-23)17-36/h1-6,9-10,13-16,18H,7-8,11-12,17,36,38H2,(H2,37,42)(H,39,43) | PDB
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| | 25.1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
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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)) | BDBM416939
(1-(3-(aminomethyl)phenyl)-N-(5-(3-cyclopropyl-1-(2...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(CCC1CC1)n1ccccc1=O)C(F)(F)F Show InChI InChI=1S/C29H27F4N5O2/c30-22-11-10-20(24(12-9-18-7-8-18)37-13-2-1-6-27(37)39)15-23(22)35-28(40)25-16-26(29(31,32)33)36-38(25)21-5-3-4-19(14-21)17-34/h1-6,10-11,13-16,18,24H,7-9,12,17,34H2,(H,35,40) | PDB
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| | 25.1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
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)) | BDBM417018
((+)-N-(5-(1-amino-3-cyclopropyl-1-(pyridin-3-yl)pr...)Show SMILES NC(=N)c1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(N)(CCC1CC1)c1cccnc1)C(F)(F)F Show InChI InChI=1S/C29H27F4N7O/c30-22-9-8-19(28(36,11-10-17-6-7-17)20-4-2-12-37-16-20)14-23(22)38-27(41)24-15-25(29(31,32)33)39-40(24)21-5-1-3-18(13-21)26(34)35/h1-5,8-9,12-17H,6-7,10-11,36H2,(H3,34,35)(H,38,41) | PDB
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Citation and Details
BindingDB Entry DOI: 10.7270/Q2XW4PXV |
More data for this
Ligand-Target Pair | |
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