Found 5700 hits with Last Name = 'babu' and Initial = 'ys' 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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| Article
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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 | |
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase
(Escherichia coli (strain K12)) | BDBM50183258
(2-amino-4-[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7...)Show SMILES NC(CCSC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c1c[nH]c2c(N)ncnc12)C(O)=O Show InChI InChI=1S/C15H22N6O4S/c16-7(15(24)25)1-2-26-4-8-12(22)13(23)10(21-8)6-3-18-11-9(6)19-5-20-14(11)17/h3,5,7-8,10,12-13,18,21-23H,1-2,4,16H2,(H,24,25)(H2,17,19,20)/t7?,8-,10+,12-,13+/m1/s1 | PDB
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| CHEMBL
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PC sid
UniChem
Similars
| Article
PubMed
| 1.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
BioCryst Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of Escherichia coli MTAN |
Bioorg Med Chem Lett 16: 2662-5 (2006)
Article DOI: 10.1016/j.bmcl.2006.02.029
BindingDB Entry DOI: 10.7270/Q2RJ4J20 |
More data for this
Ligand-Target Pair | 
3D Structure (docked) |
Neuraminidase
(Influenza B virus (B/Lee/40)) | BDBM4707
(3-(2,2-diaminoimino)-4-methylcarboxamidobenzoate |...)Show SMILES [#6]-[#6](=O)-[#7]-c1ccc(cc1\[#7]=[#6](/[#7])-[#7])-[#6](-[#8])=O Show InChI InChI=1S/C10H12N4O3/c1-5(15)13-7-3-2-6(9(16)17)4-8(7)14-10(11)12/h2-4H,1H3,(H,13,15)(H,16,17)(H4,11,12,14) | PDB
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| 2.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Alabama at Birmingham
Curated by ChEMBL
| Assay Description
In vitro inhibitory activity of the compound against B/Lee/40 Influenza B Neuraminidase. |
J Med Chem 42: 2332-43 (1999)
Article DOI: 10.1021/jm980707k
BindingDB Entry DOI: 10.7270/Q25B01NJ |
More data for this
Ligand-Target Pair | |
Purine nucleoside phosphorylase
(Mus musculus) | BDBM50039549
(3-(2-Amino-4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyri...)Show SMILES Nc1nc2c(c[nH]c2c(=O)[nH]1)C(CC#N)c1cccc(Cl)c1 Show InChI InChI=1S/C15H12ClN5O/c16-9-3-1-2-8(6-9)10(4-5-17)11-7-19-13-12(11)20-15(18)21-14(13)22/h1-3,6-7,10,19H,4H2,(H3,18,20,21,22) | PDB
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| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
BioCryst Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity against Purine nucleoside Phosphorylase from calf spleen |
J Med Chem 36: 3771-83 (1994)
BindingDB Entry DOI: 10.7270/Q23J3DKS |
More data for this
Ligand-Target Pair | |
Purine nucleoside phosphorylase
(Homo sapiens (Human)) | BDBM50033666
(2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methox...)Show SMILES Nc1nc2n(COCCOP(O)(=O)OP(O)(O)=O)cnc2c(=O)[nH]1 Show InChI InChI=1S/C8H13N5O9P2/c9-8-11-6-5(7(14)12-8)10-3-13(6)4-20-1-2-21-24(18,19)22-23(15,16)17/h3H,1-2,4H2,(H,18,19)(H2,15,16,17)(H3,9,11,12,14) | PDB
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| 8.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
BioCryst Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of Purine nucleoside Phosphorylase from calf spleen at 1 mM PO4 |
J Med Chem 36: 3771-83 (1994)
BindingDB Entry DOI: 10.7270/Q23J3DKS |
More data for this
Ligand-Target Pair | |
Purine nucleoside phosphorylase
(Homo sapiens (Human)) | BDBM50033666
(2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methox...)Show SMILES Nc1nc2n(COCCOP(O)(=O)OP(O)(O)=O)cnc2c(=O)[nH]1 Show InChI InChI=1S/C8H13N5O9P2/c9-8-11-6-5(7(14)12-8)10-3-13(6)4-20-1-2-21-24(18,19)22-23(15,16)17/h3H,1-2,4H2,(H,18,19)(H2,15,16,17)(H3,9,11,12,14) | PDB
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| CHEMBL
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PC sid
UniChem
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| PubMed
| 8.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
BioCryst Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity against hydrophobic pocket of Purine nucleoside Phosphorylase |
J Med Chem 36: 3771-83 (1994)
BindingDB Entry DOI: 10.7270/Q23J3DKS |
More data for this
Ligand-Target Pair | |
Purine nucleoside phosphorylase
(Homo sapiens (Human)) | BDBM50033666
(2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methox...)Show SMILES Nc1nc2n(COCCOP(O)(=O)OP(O)(O)=O)cnc2c(=O)[nH]1 Show InChI InChI=1S/C8H13N5O9P2/c9-8-11-6-5(7(14)12-8)10-3-13(6)4-20-1-2-21-24(18,19)22-23(15,16)17/h3H,1-2,4H2,(H,18,19)(H2,15,16,17)(H3,9,11,12,14) | PDB
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| PubMed
| 8.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
BioCryst Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of Purine nucleoside Phosphorylase from calf spleen at 1 mM PO4 |
J Med Chem 36: 3771-83 (1994)
BindingDB Entry DOI: 10.7270/Q23J3DKS |
More data for this
Ligand-Target Pair | |
Purine nucleoside phosphorylase
(Bos taurus (bovine)) | BDBM50046234
(2-Amino-7-benzyl-3,4a,5,7a-tetrahydro-pyrrolo[3,2-...)Show InChI InChI=1S/C13H14N4O/c14-13-16-10-9(6-8-4-2-1-3-5-8)7-15-11(10)12(18)17-13/h1-5,9,15H,6-7H2,(H3,14,16,17,18) | PDB
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| 12 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
BioCryst Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of purine nucleoside phosphorylase against the enzyme from calf spleen in 1 mM phosphate |
J Med Chem 36: 55-69 (1993)
BindingDB Entry DOI: 10.7270/Q2B27TCX |
More data for this
Ligand-Target Pair | |
Purine nucleoside phosphorylase
(Bos taurus (bovine)) | BDBM50046239
(2-Amino-9-thiophen-3-ylmethyl-1,9-dihydro-purin-6-...)Show InChI InChI=1S/C11H12N4OS/c12-11-14-8-7(3-6-1-2-17-5-6)4-13-9(8)10(16)15-11/h1-2,5,7,13H,3-4H2,(H3,12,14,15,16) | PDB
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| CHEMBL
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| 15 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
BioCryst Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of Purine nucleoside phosphorylase was evaluated against the enzyme from calf spleen in 1 mM phosphate |
J Med Chem 36: 55-69 (1993)
BindingDB Entry DOI: 10.7270/Q2B27TCX |
More data for this
Ligand-Target Pair | |
Complement factor D
(Homo sapiens (Human)) | BDBM474862
(US10849883, Compound 279a | US11559515, Compound 2...)Show SMILES CN(C1CCN(C)CC1)C(=O)Nc1ccc2n(CC(=O)N(CC(=O)NCc3cccc(Cl)c3F)C3CC3)nc(C(N)=O)c2c1 Show InChI InChI=1S/C30H36ClFN8O4/c1-37-12-10-20(11-13-37)38(2)30(44)35-19-6-9-24-22(14-19)28(29(33)43)36-40(24)17-26(42)39(21-7-8-21)16-25(41)34-15-18-4-3-5-23(31)27(18)32/h3-6,9,14,20-21H,7-8,10-13,15-17H2,1-2H3,(H2,33,43)(H,34,41)(H,35,44) | PDB
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| 19 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmc.2022.117034
BindingDB Entry DOI: 10.7270/Q24X5CW8 |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416751
(Racemic 1-(3-(aminomethyl)phenyl)-N-(3-(3-cyclopro...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(O)(CCC1CC1)c1ccccc1)C(F)(F)F Show InChI InChI=1S/C30H29F3N4O2/c31-30(32,33)27-18-26(37(36-27)25-11-4-6-21(16-25)19-34)28(38)35-24-10-5-9-23(17-24)29(39,15-14-20-12-13-20)22-7-2-1-3-8-22/h1-11,16-18,20,39H,12-15,19,34H2,(H,35,38) | 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)) | BDBM416757
(1-(3-(aminomethyl)phenyl)-N-(3-(3-cyclopropyl-1-(1...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(CCC1CC1)n1ccnc1)C(F)(F)F Show InChI InChI=1S/C27H27F3N6O/c28-27(29,30)25-15-24(36(34-25)22-6-1-3-19(13-22)16-31)26(37)33-21-5-2-4-20(14-21)23(10-9-18-7-8-18)35-12-11-32-17-35/h1-6,11-15,17-18,23H,7-10,16,31H2,(H,33,37) | 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)) | BDBM416760
((E/Z)-1-(3-(Aminomethyl)phenyl)-N-(3-(3-cyclopropy...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(=C\CC1CC1)\c1ccccc1)C(F)(F)F Show InChI InChI=1S/C30H27F3N4O/c31-30(32,33)28-18-27(37(36-28)25-11-4-6-21(16-25)19-34)29(38)35-24-10-5-9-23(17-24)26(15-14-20-12-13-20)22-7-2-1-3-8-22/h1-11,15-18,20H,12-14,19,34H2,(H,35,38)/b26-15+ | 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)) | BDBM416763
(1-(3-(Aminomethyl)phenyl)-N-(3-(((cyclopropylmethy...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(Cc2ccccc2NCC2CC2)c1)C(F)(F)F Show InChI InChI=1S/C29H28F3N5O/c30-29(31,32)27-16-26(37(36-27)24-9-4-6-21(15-24)17-33)28(38)35-23-8-3-5-20(14-23)13-22-7-1-2-10-25(22)34-18-19-11-12-19/h1-10,14-16,19,34H,11-13,17-18,33H2,(H,35,38) | 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)) | BDBM416764
(1-(3-(aminomethyl)phenyl)-N-(3-((cyclopropylmethyl...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(NCC1CC1)c1ccncc1)C(F)(F)F Show InChI InChI=1S/C28H27F3N6O/c29-28(30,31)25-15-24(37(36-25)23-6-1-3-19(13-23)16-32)27(38)35-22-5-2-4-21(14-22)26(34-17-18-7-8-18)20-9-11-33-12-10-20/h1-6,9-15,18,26,34H,7-8,16-17,32H2,(H,35,38) | 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)) | BDBM416766
(1-(3-(aminomethyl)phenyl)-N-(3-((2-cyclopropyletho...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(OCCC1CC1)c1ccccc1)C(F)(F)F Show InChI InChI=1S/C30H29F3N4O2/c31-30(32,33)27-18-26(37(36-27)25-11-4-6-21(16-25)19-34)29(38)35-24-10-5-9-23(17-24)28(22-7-2-1-3-8-22)39-15-14-20-12-13-20/h1-11,16-18,20,28H,12-15,19,34H2,(H,35,38) | 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)) | BDBM416767
(1-(3-(aminomethyl)phenyl)-N-(3-(3-cyclopropyl-1-hy...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cccc(c1)C(O)(CCC1CC1)c1ccccn1)C(F)(F)F Show InChI InChI=1S/C29H28F3N5O2/c30-29(31,32)26-17-24(37(36-26)23-8-3-5-20(15-23)18-33)27(38)35-22-7-4-6-21(16-22)28(39,13-12-19-10-11-19)25-9-1-2-14-34-25/h1-9,14-17,19,39H,10-13,18,33H2,(H,35,38) | 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)) | 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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| | 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)) | 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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| | 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)) | 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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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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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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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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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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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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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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BindingDB Entry DOI: 10.7270/Q2XW4PXV |
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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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BindingDB Entry DOI: 10.7270/Q2XW4PXV |
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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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BindingDB Entry DOI: 10.7270/Q2XW4PXV |
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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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BindingDB Entry DOI: 10.7270/Q2XW4PXV |
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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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BindingDB Entry DOI: 10.7270/Q2XW4PXV |
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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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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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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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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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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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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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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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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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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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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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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 |
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Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416975
((+-)-N-(5-(1-amino-3-cyclopropyl-1-(pyridin-2-yl)p...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(N)(CCC1CC1)c1ccccn1)C(F)(F)F Show InChI InChI=1S/C29H28F4N6O/c30-22-10-9-20(28(35,12-11-18-7-8-18)25-6-1-2-13-36-25)15-23(22)37-27(40)24-16-26(29(31,32)33)38-39(24)21-5-3-4-19(14-21)17-34/h1-6,9-10,13-16,18H,7-8,11-12,17,34-35H2,(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)) | BDBM416977
((+-)-N-(5-(1-acetamido-3-cyclopropyl-1-(pyridin-3-...)Show SMILES CC(=O)NC(CCC1CC1)(c1cccnc1)c1ccc(F)c(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c1 Show InChI InChI=1S/C31H30F4N6O2/c1-19(42)39-30(12-11-20-7-8-20,23-5-3-13-37-18-23)22-9-10-25(32)26(15-22)38-29(43)27-16-28(31(33,34)35)40-41(27)24-6-2-4-21(14-24)17-36/h2-6,9-10,13-16,18,20H,7-8,11-12,17,36H2,1H3,(H,38,43)(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)) | BDBM416975
((+-)-N-(5-(1-amino-3-cyclopropyl-1-(pyridin-2-yl)p...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(N)(CCC1CC1)c1ccccn1)C(F)(F)F Show InChI InChI=1S/C29H28F4N6O/c30-22-10-9-20(28(35,12-11-18-7-8-18)25-6-1-2-13-36-25)15-23(22)37-27(40)24-16-26(29(31,32)33)38-39(24)21-5-3-4-19(14-21)17-34/h1-6,9-10,13-16,18H,7-8,11-12,17,34-35H2,(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)) | BDBM610052
((+)-1-(3-(aminomethyl)phenyl)-5-(5-((cyclopropyl m...)Show SMILES CN(C(c1ccccc1)c1ccc(F)c(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(O)=O)c1)C1CC1 | 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)) | BDBM416980
((+-)-1-(3-(aminomethyl)phenyl)-N-(5-(3-cyclopropyl...)Show SMILES CCC(=O)NC(CCC1CC1)(c1cccnc1)c1ccc(F)c(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c1 Show InChI InChI=1S/C32H32F4N6O2/c1-2-29(43)40-31(13-12-20-8-9-20,23-6-4-14-38-19-23)22-10-11-25(33)26(16-22)39-30(44)27-17-28(32(34,35)36)41-42(27)24-7-3-5-21(15-24)18-37/h3-7,10-11,14-17,19-20H,2,8-9,12-13,18,37H2,1H3,(H,39,44)(H,40,43) | PDB
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BindingDB Entry DOI: 10.7270/Q2XW4PXV |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416981
((+)-N-(5-(1-amino-3-cyclopropyl-1-(pyridin-3-yl)pr...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(N)(CCC1CC1)c1cccnc1)C(F)(F)F Show InChI InChI=1S/C29H28F4N6O/c30-23-9-8-20(28(35,11-10-18-6-7-18)21-4-2-12-36-17-21)14-24(23)37-27(40)25-15-26(29(31,32)33)38-39(25)22-5-1-3-19(13-22)16-34/h1-5,8-9,12-15,17-18H,6-7,10-11,16,34-35H2,(H,37,40) | PDB
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BindingDB Entry DOI: 10.7270/Q2XW4PXV |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416983
((+-)-1-(3-(aminomethyl)phenyl)-N-(5-(3-cyclopropyl...)Show SMILES CC(C)C(=O)NC(CCC1CC1)(c1cccnc1)c1ccc(F)c(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c1 Show InChI InChI=1S/C33H34F4N6O2/c1-20(2)30(44)41-32(13-12-21-8-9-21,24-6-4-14-39-19-24)23-10-11-26(34)27(16-23)40-31(45)28-17-29(33(35,36)37)42-43(28)25-7-3-5-22(15-25)18-38/h3-7,10-11,14-17,19-21H,8-9,12-13,18,38H2,1-2H3,(H,40,45)(H,41,44) | PDB
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BindingDB Entry DOI: 10.7270/Q2XW4PXV |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM416981
((+)-N-(5-(1-amino-3-cyclopropyl-1-(pyridin-3-yl)pr...)Show SMILES NCc1cccc(c1)-n1nc(cc1C(=O)Nc1cc(ccc1F)C(N)(CCC1CC1)c1cccnc1)C(F)(F)F Show InChI InChI=1S/C29H28F4N6O/c30-23-9-8-20(28(35,11-10-18-6-7-18)21-4-2-12-36-17-21)14-24(23)37-27(40)25-15-26(29(31,32)33)38-39(25)22-5-1-3-19(13-22)16-34/h1-5,8-9,12-15,17-18H,6-7,10-11,16,34-35H2,(H,37,40) | PDB
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BindingDB Entry DOI: 10.7270/Q2XW4PXV |
More data for this
Ligand-Target Pair | |
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