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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 50017431   
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
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50200721
PNG
((R)-1-(2-(cyclohexanecarboxamido)acetyl)pyrrolidin...)
Show SMILES OB(O)[C@@H]1CCCN1C(=O)CNC(=O)C1CCCCC1
Show InChI InChI=1S/C13H23BN2O4/c17-12(16-8-4-7-11(16)14(19)20)9-15-13(18)10-5-2-1-3-6-10/h10-11,19-20H,1-9H2,(H,15,18)/t11-/m0/s1
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PubMed
9.08E+3n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114543
BindingDB Entry DOI: 10.7270/Q21R6VM6
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50382283
PNG
(CHEMBL2022530 | US9346814, Ref. Cmpd No 1 (Example...)
Show SMILES FC1(F)C[C@@H](C#N)N(C1)C(=O)CNC(=O)c1cccc2ccccc12 |r|
Show InChI InChI=1S/C18H15F2N3O2/c19-18(20)8-13(9-21)23(11-18)16(24)10-22-17(25)15-7-3-5-12-4-1-2-6-14(12)15/h1-7,13H,8,10-11H2,(H,22,25)/t13-/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114543
BindingDB Entry DOI: 10.7270/Q21R6VM6
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50050513
PNG
((R)-1-((S)-2-amino-3-methylbutanoyl)pyrrolidin-2-y...)
Show SMILES CC(C)[C@H](N)C(=O)N1CCC[C@H]1B(O)O |r|
Show InChI InChI=1S/C9H19BN2O3/c1-6(2)8(11)9(13)12-5-3-4-7(12)10(14)15/h6-8,14-15H,3-5,11H2,1-2H3/t7-,8-/m0/s1
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n/an/a 22n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114543
BindingDB Entry DOI: 10.7270/Q21R6VM6
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50155838
PNG
((S)-1-((S)-1-(4-phenylbutanoyl)pyrrolidine-2-carbo...)
Show SMILES O=C(CCCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1C#N
Show InChI InChI=1S/C20H25N3O2/c21-15-17-10-5-13-22(17)20(25)18-11-6-14-23(18)19(24)12-4-9-16-7-2-1-3-8-16/h1-3,7-8,17-18H,4-6,9-14H2/t17-,18-/m0/s1
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n/an/a>100n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114543
BindingDB Entry DOI: 10.7270/Q21R6VM6
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11695
PNG
((2S)-1-{2-[(3-hydroxyadamantan-1-yl)amino]acetyl}p...)
Show SMILES OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N |r,TLB:9:8:6:3.2.4,4:3:10:7.6.5,4:5:10:3.2.9,THB:9:3:6:10.7.8,11:8:6:3.2.4|
Show InChI InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12?,13?,14-,16?,17?/m0/s1
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Article
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n/an/a 120n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114543
BindingDB Entry DOI: 10.7270/Q21R6VM6
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50326390
PNG
((2S,4S)-1-({(2S,4S)-4-[2-(1,3-Dihydro-2H-isoindol-...)
Show SMILES F[C@H]1C[C@@H](C#N)N(C1)C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3ccccc3C2)C(=O)N1 |r|
Show InChI InChI=1S/C20H21FN4O3/c21-15-7-16(8-22)25(11-15)20(28)17-5-14(19(27)23-17)6-18(26)24-9-12-3-1-2-4-13(12)10-24/h1-4,14-17H,5-7,9-11H2,(H,23,27)/t14-,15-,16-,17-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114543
BindingDB Entry DOI: 10.7270/Q21R6VM6
More data for this
Ligand-Target Pair