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Compile Data Set for Download or QSAR

Found 129 hits Enz. Inhib. hit(s) with all data for entry = 11820   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
enzyme inhibitor1 15-pgdh


(Homo sapiens (Human))
BDBM650862
PNG
(US20240043440, Example 58B)
Show SMILES CCCC[S@](=O)c1sc2nc(cc(-c3ccccn3)c2c1N)-c1cccnc1 |r|
PDB
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PC sid
UniChem
n/an/a 0.130n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
enzyme inhibitor1 15-pgdh


(Homo sapiens (Human))
BDBM650874
PNG
(US20240043440, Example 64A)
Show SMILES CCCC[S@@](=O)c1sc2nc(cc(-c3ccccc3)c2c1N)-c1cnc(N)nc1 |r|
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n/an/a 0.360n/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
enzyme inhibitor5 15-pgdh


(Homo sapiens (Human))
BDBM650800
PNG
(US20240043440, Example 16 | US20240043440, Example...)
Show SMILES Cc1ncc(-c2cc(nc3sc(c(N)c23)S(=O)C2CCCC2)-c2nccs2)n1C
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n/an/a 0.400n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
enzyme inhibitor1 15-pgdh


(Homo sapiens (Human))
BDBM650868
PNG
(US20240043440, Example 61A)
Show SMILES CCCC[S@@](=O)c1sc2nc(cc(-c3ccc(F)cc3)c2c1N)-c1cnc(N)nc1 |r|
PDB
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n/an/a 0.440n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
enzyme inhibitor1 15-pgdh


(Homo sapiens (Human))
BDBM650855
PNG
(US20240043440, Example 54A)
Show SMILES CCCC[S@@](=O)c1sc2nc(cc(-c3cccnc3)c2c1N)-c1cccnc1 |r|
PDB
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n/an/a 0.450n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
enzyme inhibitor1 15-pgdh


(Homo sapiens (Human))
BDBM650883
PNG
(US20240043440, Example 68A)
Show SMILES COCCC[S@@](=O)c1sc2nc(cc(-c3ccccc3)c2c1N)-c1cccnc1 |r|
PDB
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n/an/a 0.480n/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
enzyme inhibitor1 15-pgdh


(Homo sapiens (Human))
BDBM650865
PNG
(US20240043440, Example 60A)
Show SMILES CCCC[S@@](=O)c1sc2nc(cc(-c3ccccc3)c2c1N)-c1cnc(NC)nc1 |r|
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n/an/a 0.5n/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
enzyme inhibitor1 15-pgdh


(Homo sapiens (Human))
BDBM650892
PNG
(US20240043440, Example 74A)
Show SMILES CCCC[S@@](=O)c1sc2nc(nc(-c3ccccc3)c2c1N)-c1cccnc1 |r|
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n/an/a 0.520n/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
enzyme inhibitor1 15-pgdh


(Homo sapiens (Human))
BDBM650881
PNG
(US20240043440, Example 67A)
Show SMILES COCCC[S@@](=O)c1sc2nc(cc(-c3ccccc3)c2c1N)-c1cncnc1 |r|
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n/an/a 0.520n/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
enzyme inhibitor1 15-pgdh


(Homo sapiens (Human))
BDBM650861
PNG
(US20240043440, Example 58A)
Show SMILES CCCC[S@@](=O)c1sc2nc(cc(-c3ccccn3)c2c1N)-c1cccnc1 |r|
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n/an/a 0.550n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
enzyme inhibitor1 15-pgdh


(Homo sapiens (Human))
BDBM650871
PNG
(US20240043440, Example 62A)
Show SMILES CCCC[S@@](=O)c1sc2nc(cc(-c3ccccc3)c2c1N)-c1ccc(N)nc1 |r|
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n/an/a 0.560n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
enzyme inhibitor1 15-pgdh


(Homo sapiens (Human))
BDBM650908
PNG
(US20240043440, Example 86A)
Show SMILES CCCC[S@@](=O)c1sc2nc(nc(-c3nccn3C)c2c1N)-c1cccnc1 |r|
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n/an/a 0.560n/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
enzyme inhibitor1 15-pgdh


(Homo sapiens (Human))
BDBM650847
PNG
(US20240043440, Example 50A)
Show SMILES COCCC[S@@](=O)c1sc2nc(cc(-c3cncn3C)c2c1N)-c1cccnc1 |r|
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n/an/a 0.570n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
enzyme inhibitor1 15-pgdh


(Homo sapiens (Human))
BDBM650834
PNG
(US20240043440, Example 43A)
Show SMILES CCCC[S@@](=O)c1sc2nc(cc(-c3cncn3C)c2c1N)-c1cccnc1 |r|
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n/an/a 0.580n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
enzyme inhibitor1 15-pgdh


(Homo sapiens (Human))
BDBM650832
PNG
(US20240043440, Example 42B)
Show SMILES CCCC[S@@](=O)c1sc2nc(cc(-c3ccccc3)c2c1N)-c1cncnc1 |r|
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n/an/a 0.590n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
enzyme inhibitor1 15-pgdh


(Homo sapiens (Human))
BDBM650877
PNG
(US20240043440, Example 65A)
Show SMILES COCCC[S@@](=O)c1sc2nc(cc(-c3ccccc3)c2c1N)-c1cnc(N)nc1 |r|
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n/an/a 0.590n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
enzyme inhibitor1 15-pgdh


(Homo sapiens (Human))
BDBM650841
PNG
(US20240043440, Example 47A)
Show SMILES CCCC[S@@](=O)c1sc2nc(cc(-c3ccccc3)c2c1N)-c1ccncn1 |r|
PDB
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n/an/a 0.650n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
enzyme inhibitor1 15-pgdh


(Homo sapiens (Human))
BDBM650838
PNG
(US20240043440, Example 46A)
Show SMILES CCCC[S@@](=O)c1sc2nc(cc(-c3ccccc3)c2c1N)-c1cnn(C)c1 |r|
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n/an/a 0.700n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
enzyme inhibitor1 15-pgdh


(Homo sapiens (Human))
BDBM650843
PNG
(US20240043440, Example 48A)
Show SMILES CCCC[S@@](=O)c1sc2nc(cc(-c3cn(C)cn3)c2c1N)-c1nccs1 |r|
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n/an/a 0.720n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
enzyme inhibitor1 15-pgdh


(Homo sapiens (Human))
BDBM650826
PNG
(US20240043440, Example 39A)
Show SMILES CCCC[S@@](=O)c1sc2nc(cc(-c3cnc(C)n3C)c2c1N)-c1cncnc1 |r|
PDB
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n/an/a 0.720n/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
enzyme inhibitor1 15-pgdh


(Homo sapiens (Human))
BDBM650829
PNG
(US20240043440, Example 41A)
Show SMILES CCCC[S@@](=O)c1sc2nc(cc(-c3ccccc3)c2c1N)-c1cccnc1 |r|
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n/an/a 0.730n/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
enzyme inhibitor1 15-pgdh


(Homo sapiens (Human))
BDBM650852
PNG
(US20240043440, Example 52A)
Show SMILES CCCC[S@@](=O)c1sc2nc(cc(-c3cnc(C4CC4)n3C)c2c1N)-c1cccnc1 |r|
PDB
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n/an/a 0.75n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
enzyme inhibitor1 15-pgdh


(Homo sapiens (Human))
BDBM650823
PNG
(US20240043440, Example 38A)
Show SMILES CCCC[S@@](=O)c1sc2nc(cc(-c3cnc(C)n3C)c2c1N)-c1cccnc1 |r|
PDB
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n/an/a 0.760n/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
enzyme inhibitor5 15-pgdh


(Homo sapiens (Human))
BDBM650796
PNG
(US20240043440, Example 12 | US20240043440, Example...)
Show SMILES Cc1ncc(-c2cc(nc3sc(c(N)c23)S(=O)C2CCCCC2)-c2nccs2)n1C
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n/an/a 0.760n/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
enzyme inhibitor1 15-pgdh


(Homo sapiens (Human))
BDBM650901
PNG
(US20240043440, Example 81)
Show SMILES CCCCS(=O)c1sc2nc(nc(-c3cscn3)c2c1N)-c1cccnc1
PDB
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n/an/a 0.760n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
enzyme inhibitor1 15-pgdh


(Homo sapiens (Human))
BDBM650911
PNG
(US20240043440, Example 89A)
Show SMILES COCCC[S@@+]([O-])c1sc2nc(cc(-c3cn(C)cn3)c2c1N)-c1cccnc1 |r|
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n/an/a 0.770n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
enzyme inhibitor1 15-pgdh


(Homo sapiens (Human))
BDBM650854
PNG
(US20240043440, Example 54)
Show SMILES CCCCS(=O)c1sc2nc(cc(-c3cccnc3)c2c1N)-c1cccnc1
PDB
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n/an/a 0.820n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
enzyme inhibitor1 15-pgdh


(Homo sapiens (Human))
BDBM650886
PNG
(US20240043440, Example 70)
Show SMILES COCCCS(=O)c1sc2nc(cc(-c3ccccc3)c2c1N)-c1cnco1
PDB
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n/an/a 0.880n/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
enzyme inhibitor1 15-pgdh


(Homo sapiens (Human))
BDBM650863
PNG
(US20240043440, Example 59)
Show SMILES CCCCS(=O)c1sc2nc(cc(-c3ccc(cc3)C#N)c2c1N)-c1cccnc1
PDB
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n/an/a 0.910n/an/an/an/an/an/a


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Ligand-Target Pair
enzyme inhibitor1 15-pgdh


(Homo sapiens (Human))
BDBM650888
PNG
(US20240043440, Example 72)
Show SMILES CCCCS(=O)c1sc2nc(cc(-c3cnc(C)n3C)c2c1N)-c1cnc(N)nc1
PDB
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n/an/a 0.930n/an/an/an/an/an/a


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Ligand-Target Pair
enzyme inhibitor1 15-pgdh


(Homo sapiens (Human))
BDBM650887
PNG
(US20240043440, Example 71)
Show SMILES CCCCS(=O)c1sc2nc(cc(-c3ccncc3)c2c1N)-c1cccnc1
PDB
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n/an/a 0.980n/an/an/an/an/an/a


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Ligand-Target Pair
enzyme inhibitor1 15-pgdh


(Homo sapiens (Human))
BDBM650899
PNG
(US20240043440, Example 79-A)
Show SMILES COCC[S@@](=O)c1sc2nc(nc(-c3ccccc3)c2c1N)-c1cccnc1 |r|
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Ligand-Target Pair
enzyme inhibitor1 15-pgdh


(Homo sapiens (Human))
BDBM650889
PNG
(US20240043440, Example 73)
Show SMILES CCCCS(=O)c1sc2nc(cc(-c3ncsc3C)c2c1N)-c1cccnc1
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Ligand-Target Pair
enzyme inhibitor1 15-pgdh


(Homo sapiens (Human))
BDBM650902
PNG
(US20240043440, Example 82)
Show SMILES CCCCS(=O)c1sc2nc(nc(-c3nccs3)c2c1N)-c1cccnc1
PDB
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Ligand-Target Pair
enzyme inhibitor1 15-pgdh


(Homo sapiens (Human))
BDBM650849
PNG
(US20240043440, Example 51)
Show SMILES CCCCS(=O)c1sc2nc(cc(-c3nccs3)c2c1N)-c1cccnc1
PDB
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Ligand-Target Pair
enzyme inhibitor1 15-pgdh


(Homo sapiens (Human))
BDBM650897
PNG
(US20240043440, Example 78-A)
Show SMILES COCCC[S@@](=O)c1sc2nc(nc(-c3ccccc3)c2c1N)-c1cccnc1 |r|
PDB
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Ligand-Target Pair
enzyme inhibitor1 15-pgdh


(Homo sapiens (Human))
BDBM650857
PNG
(US20240043440, Example 55)
Show SMILES CCCCS(=O)c1sc2nc(cc(-c3ccccc3F)c2c1N)-c1cccnc1
PDB
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Ligand-Target Pair
enzyme inhibitor1 15-pgdh


(Homo sapiens (Human))
BDBM650833
PNG
(US20240043440, Example 43)
Show SMILES CCCCS(=O)c1sc2nc(cc(-c3cncn3C)c2c1N)-c1cccnc1
PDB
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n/an/a 1.10n/an/an/an/an/an/a


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Ligand-Target Pair
enzyme inhibitor1 15-pgdh


(Homo sapiens (Human))
BDBM650885
PNG
(US20240043440, Example 69)
Show SMILES CCCCS(=O)c1sc2nc(cc(-c3nccs3)c2c1N)-c1cnc(N)nc1
PDB
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n/an/a 1.10n/an/an/an/an/an/a


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Ligand-Target Pair
enzyme inhibitor1 15-pgdh


(Homo sapiens (Human))
BDBM650880
PNG
(US20240043440, Example 67)
Show SMILES COCCCS(=O)c1sc2nc(cc(-c3ccccc3)c2c1N)-c1cncnc1
PDB
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n/an/a 1.10n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
enzyme inhibitor1 15-pgdh


(Homo sapiens (Human))
BDBM650906
PNG
(US20240043440, Example 86)
Show SMILES CCCCS(=O)c1sc2nc(nc(-c3nccn3C)c2c1N)-c1cccnc1
PDB
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n/an/a 1.10n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
enzyme inhibitor1 15-pgdh


(Homo sapiens (Human))
BDBM650867
PNG
(US20240043440, Example 61)
Show SMILES CCCCS(=O)c1sc2nc(cc(-c3ccc(F)cc3)c2c1N)-c1cnc(N)nc1
PDB
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TBA



Citation and Details
More data for this
Ligand-Target Pair
enzyme inhibitor1 15-pgdh


(Homo sapiens (Human))
BDBM650859
PNG
(US20240043440, Example 57)
Show SMILES CCCCS(=O)c1sc2nc(cc(-c3cccc(c3)C#N)c2c1N)-c1cccnc1
PDB
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TBA



Citation and Details
More data for this
Ligand-Target Pair
enzyme inhibitor1 15-pgdh


(Homo sapiens (Human))
BDBM650876
PNG
(US20240043440, Example 65)
Show SMILES COCCCS(=O)c1sc2nc(cc(-c3ccccc3)c2c1N)-c1cnc(N)nc1
PDB
MMDB

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n/an/a 1.10n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
enzyme inhibitor1 15-pgdh


(Homo sapiens (Human))
BDBM650840
PNG
(US20240043440, Example 47)
Show SMILES CCCCS(=O)c1sc2nc(cc(-c3ccccc3)c2c1N)-c1ccncn1
PDB
MMDB

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n/an/a 1.10n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
enzyme inhibitor1 15-pgdh


(Homo sapiens (Human))
BDBM650850
PNG
(US20240043440, Example 52)
Show SMILES CCCCS(=O)c1sc2nc(cc(-c3nnc(C4CC4)n3C)c2c1N)-c1cccnc1
PDB
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n/an/a 1.20n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
enzyme inhibitor1 15-pgdh


(Homo sapiens (Human))
BDBM650825
PNG
(US20240043440, Example 39)
Show SMILES CCCCS(=O)c1sc2nc(cc(-c3cnc(C)n3C)c2c1N)-c1cncnc1
PDB
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n/an/a 1.20n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
enzyme inhibitor1 15-pgdh


(Homo sapiens (Human))
BDBM650860
PNG
(US20240043440, Example 58)
Show SMILES CCCCS(=O)c1sc2nc(cc(-c3ccccn3)c2c1N)-c1cccnc1
PDB
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TBA



Citation and Details
More data for this
Ligand-Target Pair
enzyme inhibitor1 15-pgdh


(Homo sapiens (Human))
BDBM650890
PNG
(US20240043440, Example 74)
Show SMILES CCCCS(=O)c1sc2nc(nc(-c3ccccc3)c2c1N)-c1cccnc1
PDB
MMDB

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n/an/a 1.20n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
enzyme inhibitor1 15-pgdh


(Homo sapiens (Human))
BDBM650904
PNG
(US20240043440, Example 84)
Show SMILES CCCCS(=O)c1sc2nc(nc(-c3cncn3C)c2c1N)-c1cccnc1
PDB
MMDB

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UniProtKB/SwissProt

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n/an/a 1.20n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
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