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Compile Data Set for Download or QSAR

Found 27 hits Enz. Inhib. hit(s) with all data for entry = 50034833   
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))
BDBM11644
PNG
((2S)-1-[(2S)-2-amino-2-cyclopentylacetyl]pyrrolidi...)
Show SMILES N[C@@H](C1CCCC1)C(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C12H19N3O/c13-8-10-6-3-7-15(10)12(16)11(14)9-4-1-2-5-9/h9-11H,1-7,14H2/t10-,11-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro test for inhibitory activity against human dipeptidyl peptidase IV.


Bioorg Med Chem Lett 6: 1163-1166 (1996)


Article DOI: 10.1016/0960-894X(96)00190-4
BindingDB Entry DOI: 10.7270/Q279455Q
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11694
PNG
((2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidin...)
Show SMILES N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C13H21N3O/c14-9-11-7-4-8-16(11)13(17)12(15)10-5-2-1-3-6-10/h10-12H,1-8,15H2/t11-,12-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro test for inhibitory activity against human dipeptidyl peptidase IV.


Bioorg Med Chem Lett 6: 1163-1166 (1996)


Article DOI: 10.1016/0960-894X(96)00190-4
BindingDB Entry DOI: 10.7270/Q279455Q
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50050525
PNG
((R)-1-((S)-2-aminopropanoyl)pyrrolidin-2-ylboronic...)
Show SMILES C[C@H](N)C(=O)N1CCC[C@H]1B(O)O |r|
Show InChI InChI=1S/C7H15BN2O3/c1-5(9)7(11)10-4-2-3-6(10)8(12)13/h5-6,12-13H,2-4,9H2,1H3/t5-,6-/m0/s1
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2n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro test for inhibitory activity against human dipeptidyl peptidase IV.


Bioorg Med Chem Lett 6: 1163-1166 (1996)


Article DOI: 10.1016/0960-894X(96)00190-4
BindingDB Entry DOI: 10.7270/Q279455Q
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50213844
PNG
(CHEMBL3350819)
Show SMILES CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C#N
Show InChI InChI=1S/C11H19N3O/c1-3-8(2)10(13)11(15)14-6-4-5-9(14)7-12/h8-10H,3-6,13H2,1-2H3/t8-,9-,10-/m0/s1
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2.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of platelet glycoprotein alpha IIb beta3 integrin in ELISA


Bioorg Med Chem Lett 6: 1163-1166 (1996)


Article DOI: 10.1016/0960-894X(96)00190-4
BindingDB Entry DOI: 10.7270/Q279455Q
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50050521
PNG
((2-Dihydroxyborane-pyrrolidin-1-yl)-pyrrolidin-2-y...)
Show SMILES OB(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1
Show InChI InChI=1S/C9H17BN2O3/c13-9(7-3-1-5-11-7)12-6-2-4-8(12)10(14)15/h7-8,11,14-15H,1-6H2/t7-,8-/m0/s1
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Article
3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro test for inhibitory activity against human dipeptidyl peptidase IV.


Bioorg Med Chem Lett 6: 1163-1166 (1996)


Article DOI: 10.1016/0960-894X(96)00190-4
BindingDB Entry DOI: 10.7270/Q279455Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50151003
PNG
((S)-1-((S)-2-Amino-3,3-dimethyl-butyryl)-pyrrolidi...)
Show SMILES CC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1C#N
Show InChI InChI=1S/C11H19N3O/c1-11(2,3)9(13)10(15)14-6-4-5-8(14)7-12/h8-9H,4-6,13H2,1-3H3/t8-,9+/m0/s1
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3.80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro test for inhibitory activity against human dipeptidyl peptidase IV.


Bioorg Med Chem Lett 6: 1163-1166 (1996)


Article DOI: 10.1016/0960-894X(96)00190-4
BindingDB Entry DOI: 10.7270/Q279455Q
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50243604
PNG
((S)-1-((S)-2,6-diaminohexanoyl)pyrrolidine-2-carbo...)
Show SMILES NCCCC[C@H](N)C(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C11H20N4O/c12-6-2-1-5-10(14)11(16)15-7-3-4-9(15)8-13/h9-10H,1-7,12,14H2/t9-,10-/m0/s1
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5.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro test for inhibitory activity against human dipeptidyl peptidase IV.


Bioorg Med Chem Lett 6: 1163-1166 (1996)


Article DOI: 10.1016/0960-894X(96)00190-4
BindingDB Entry DOI: 10.7270/Q279455Q
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11056
PNG
((2S)-1-[(2S)-pyrrolidin-2-ylcarbonyl]pyrrolidine-2...)
Show SMILES O=C([C@@H]1CCCN1)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C10H15N3O/c11-7-8-3-2-6-13(8)10(14)9-4-1-5-12-9/h8-9,12H,1-6H2/t8-,9-/m0/s1
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22n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro test for inhibitory activity against human dipeptidyl peptidase IV.


Bioorg Med Chem Lett 6: 1163-1166 (1996)


Article DOI: 10.1016/0960-894X(96)00190-4
BindingDB Entry DOI: 10.7270/Q279455Q
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM12191
PNG
((2S)-2-amino-2-cyclohexyl-1-(pyrrolidin-1-yl)ethan...)
Show SMILES N[C@@H](C1CCCCC1)C(=O)N1CCCC1 |r|
Show InChI InChI=1S/C12H22N2O/c13-11(10-6-2-1-3-7-10)12(15)14-8-4-5-9-14/h10-11H,1-9,13H2/t11-/m0/s1
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64n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro test for inhibitory activity against human dipeptidyl peptidase IV.


Bioorg Med Chem Lett 6: 1163-1166 (1996)


Article DOI: 10.1016/0960-894X(96)00190-4
BindingDB Entry DOI: 10.7270/Q279455Q
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50287066
PNG
(2-Amino-2-cyclopentyl-1-pyrrolidin-1-yl-ethanone |...)
Show SMILES NC(C1CCCC1)C(=O)N1CCCC1
Show InChI InChI=1S/C11H20N2O/c12-10(9-5-1-2-6-9)11(14)13-7-3-4-8-13/h9-10H,1-8,12H2
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210n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro test for inhibitory activity against human dipeptidyl peptidase IV.


Bioorg Med Chem Lett 6: 1163-1166 (1996)


Article DOI: 10.1016/0960-894X(96)00190-4
BindingDB Entry DOI: 10.7270/Q279455Q
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50118943
PNG
((2S,3S)-2-amino-3-methyl-1-(pyrrolidin-1-yl)pentan...)
Show SMILES CC[C@H](C)[C@H](N)C(=O)N1CCCC1 |r|
Show InChI InChI=1S/C10H20N2O/c1-3-8(2)9(11)10(13)12-6-4-5-7-12/h8-9H,3-7,11H2,1-2H3/t8-,9-/m0/s1
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410n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro test for inhibitory activity against human dipeptidyl peptidase IV.


Bioorg Med Chem Lett 6: 1163-1166 (1996)


Article DOI: 10.1016/0960-894X(96)00190-4
BindingDB Entry DOI: 10.7270/Q279455Q
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50118943
PNG
((2S,3S)-2-amino-3-methyl-1-(pyrrolidin-1-yl)pentan...)
Show SMILES CC[C@H](C)[C@H](N)C(=O)N1CCCC1 |r|
Show InChI InChI=1S/C10H20N2O/c1-3-8(2)9(11)10(13)12-6-4-5-7-12/h8-9H,3-7,11H2,1-2H3/t8-,9-/m0/s1
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440n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro test for inhibitory activity against human dipeptidyl peptidase IV.


Bioorg Med Chem Lett 6: 1163-1166 (1996)


Article DOI: 10.1016/0960-894X(96)00190-4
BindingDB Entry DOI: 10.7270/Q279455Q
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50178428
PNG
((S)-2-amino-3-methyl-1-(pyrrolidin-1-yl)butan-1-on...)
Show SMILES CC(C)[C@H](N)C(=O)N1CCCC1 |r|
Show InChI InChI=1S/C9H18N2O/c1-7(2)8(10)9(12)11-5-3-4-6-11/h7-8H,3-6,10H2,1-2H3/t8-/m0/s1
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Article
470n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of platelet glycoprotein alpha IIb beta3 integrin in ELISA


Bioorg Med Chem Lett 6: 1163-1166 (1996)


Article DOI: 10.1016/0960-894X(96)00190-4
BindingDB Entry DOI: 10.7270/Q279455Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50287065
PNG
(CHEMBL16521 | CHEMBL3350816 | benzyl N-[6-amino-1-...)
Show SMILES NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCCC1 |r|
Show InChI InChI=1S/C18H27N3O3/c19-11-5-4-10-16(17(22)21-12-6-7-13-21)20-18(23)24-14-15-8-2-1-3-9-15/h1-3,8-9,16H,4-7,10-14,19H2,(H,20,23)
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520n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro test for inhibitory activity against human dipeptidyl peptidase IV.


Bioorg Med Chem Lett 6: 1163-1166 (1996)


Article DOI: 10.1016/0960-894X(96)00190-4
BindingDB Entry DOI: 10.7270/Q279455Q
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50287064
PNG
(2-Amino-3,3-dimethyl-1-pyrrolidin-1-yl-butan-1-one...)
Show SMILES CC(C)(C)[C@H](N)C(=O)N1CCCC1 |r|
Show InChI InChI=1S/C10H20N2O/c1-10(2,3)8(11)9(13)12-6-4-5-7-12/h8H,4-7,11H2,1-3H3
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880n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro test for inhibitory activity against human dipeptidyl peptidase IV.


Bioorg Med Chem Lett 6: 1163-1166 (1996)


Article DOI: 10.1016/0960-894X(96)00190-4
BindingDB Entry DOI: 10.7270/Q279455Q
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50287060
PNG
(3-Hydroxy-2-methylamino-1-pyrrolidin-1-yl-butan-1-...)
Show SMILES CNC([C@H](C)O)C(=O)N1CCCC1 |r|
Show InChI InChI=1S/C9H18N2O2/c1-7(12)8(10-2)9(13)11-5-3-4-6-11/h7-8,10,12H,3-6H2,1-2H3
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900n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro test for inhibitory activity against human dipeptidyl peptidase IV.


Bioorg Med Chem Lett 6: 1163-1166 (1996)


Article DOI: 10.1016/0960-894X(96)00190-4
BindingDB Entry DOI: 10.7270/Q279455Q
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50287061
PNG
(CHEMBL16587 | CHEMBL3350817 | [4-Amino-1-(pyrrolid...)
Show SMILES NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCCC1 |r|
Show InChI InChI=1S/C17H25N3O3/c18-10-6-9-15(16(21)20-11-4-5-12-20)19-17(22)23-13-14-7-2-1-3-8-14/h1-3,7-8,15H,4-6,9-13,18H2,(H,19,22)
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910n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro test for inhibitory activity against human dipeptidyl peptidase IV.


Bioorg Med Chem Lett 6: 1163-1166 (1996)


Article DOI: 10.1016/0960-894X(96)00190-4
BindingDB Entry DOI: 10.7270/Q279455Q
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50243495
PNG
((S)-2-amino-1-(pyrrolidin-1-yl)hexan-1-one | CHEMB...)
Show SMILES CCCC[C@H](N)C(=O)N1CCCC1 |r|
Show InChI InChI=1S/C10H20N2O/c1-2-3-6-9(11)10(13)12-7-4-5-8-12/h9H,2-8,11H2,1H3/t9-/m0/s1
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1.20E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro test for inhibitory activity against human dipeptidyl peptidase IV.


Bioorg Med Chem Lett 6: 1163-1166 (1996)


Article DOI: 10.1016/0960-894X(96)00190-4
BindingDB Entry DOI: 10.7270/Q279455Q
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50243411
PNG
((S)-4-amino-5-oxo-5-(pyrrolidin-1-yl)pentanoic aci...)
Show SMILES N[C@@H](CCC(O)=O)C(=O)N1CCCC1 |r|
Show InChI InChI=1S/C9H16N2O3/c10-7(3-4-8(12)13)9(14)11-5-1-2-6-11/h7H,1-6,10H2,(H,12,13)/t7-/m0/s1
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2.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro test for inhibitory activity against human dipeptidyl peptidase IV.


Bioorg Med Chem Lett 6: 1163-1166 (1996)


Article DOI: 10.1016/0960-894X(96)00190-4
BindingDB Entry DOI: 10.7270/Q279455Q
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50228295
PNG
((S)-pyrrolidin-1-yl(pyrrolidin-2-yl)methanone | CH...)
Show SMILES O=C([C@@H]1CCCN1)N1CCCC1 |r|
Show InChI InChI=1S/C9H16N2O/c12-9(8-4-3-5-10-8)11-6-1-2-7-11/h8,10H,1-7H2/t8-/m0/s1
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2.10E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of platelet glycoprotein alpha IIb beta3 integrin in ELISA


Bioorg Med Chem Lett 6: 1163-1166 (1996)


Article DOI: 10.1016/0960-894X(96)00190-4
BindingDB Entry DOI: 10.7270/Q279455Q
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50118932
PNG
((S)-2-Amino-3-cyclohexyl-1-pyrrolidin-1-yl-propan-...)
Show SMILES N[C@@H](CC1CCCCC1)C(=O)N1CCCC1 |r|
Show InChI InChI=1S/C13H24N2O/c14-12(10-11-6-2-1-3-7-11)13(16)15-8-4-5-9-15/h11-12H,1-10,14H2/t12-/m0/s1
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Article
2.15E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro test for inhibitory activity against human dipeptidyl peptidase IV.


Bioorg Med Chem Lett 6: 1163-1166 (1996)


Article DOI: 10.1016/0960-894X(96)00190-4
BindingDB Entry DOI: 10.7270/Q279455Q
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50287063
PNG
(4-Amino-5-oxo-5-pyrrolidin-1-yl-pentanoic acid ben...)
Show SMILES N[C@@H](CCC(=O)OCc1ccccc1)C(=O)N1CCCC1 |r|
Show InChI InChI=1S/C16H22N2O3/c17-14(16(20)18-10-4-5-11-18)8-9-15(19)21-12-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12,17H2
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Article
2.70E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro test for inhibitory activity against human dipeptidyl peptidase IV.


Bioorg Med Chem Lett 6: 1163-1166 (1996)


Article DOI: 10.1016/0960-894X(96)00190-4
BindingDB Entry DOI: 10.7270/Q279455Q
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50243453
PNG
((2S,3R)-2-amino-3-hydroxy-1-(pyrrolidin-1-yl)butan...)
Show SMILES C[C@@H](O)[C@H](N)C(=O)N1CCCC1 |r|
Show InChI InChI=1S/C8H16N2O2/c1-6(11)7(9)8(12)10-4-2-3-5-10/h6-7,11H,2-5,9H2,1H3/t6-,7+/m1/s1
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Article
4.90E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro test for inhibitory activity against human dipeptidyl peptidase IV.


Bioorg Med Chem Lett 6: 1163-1166 (1996)


Article DOI: 10.1016/0960-894X(96)00190-4
BindingDB Entry DOI: 10.7270/Q279455Q
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50287062
PNG
(2-Amino-2-phenyl-1-pyrrolidin-1-yl-ethanone | CHEM...)
Show SMILES N[C@H](C(=O)N1CCCC1)c1ccccc1 |r|
Show InChI InChI=1S/C12H16N2O/c13-11(10-6-2-1-3-7-10)12(15)14-8-4-5-9-14/h1-3,6-7,11H,4-5,8-9,13H2
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Article
5.30E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro test for inhibitory activity against human dipeptidyl peptidase IV.


Bioorg Med Chem Lett 6: 1163-1166 (1996)


Article DOI: 10.1016/0960-894X(96)00190-4
BindingDB Entry DOI: 10.7270/Q279455Q
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50287067
PNG
(2-Benzylamino-3-hydroxy-1-pyrrolidin-1-yl-propan-1...)
Show SMILES OC[C@H](NCc1ccccc1)C(=O)N1CCCC1 |r|
Show InChI InChI=1S/C14H20N2O2/c17-11-13(14(18)16-8-4-5-9-16)15-10-12-6-2-1-3-7-12/h1-3,6-7,13,15,17H,4-5,8-11H2
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Article
6.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro test for inhibitory activity against human dipeptidyl peptidase IV.


Bioorg Med Chem Lett 6: 1163-1166 (1996)


Article DOI: 10.1016/0960-894X(96)00190-4
BindingDB Entry DOI: 10.7270/Q279455Q
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50243406
PNG
((S)-2-amino-1-(pyrrolidin-1-yl)propan-1-one | CHEM...)
Show SMILES C[C@H](N)C(=O)N1CCCC1 |r|
Show InChI InChI=1S/C7H14N2O/c1-6(8)7(10)9-4-2-3-5-9/h6H,2-5,8H2,1H3/t6-/m0/s1
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Article
7.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro test for inhibitory activity against human dipeptidyl peptidase IV.


Bioorg Med Chem Lett 6: 1163-1166 (1996)


Article DOI: 10.1016/0960-894X(96)00190-4
BindingDB Entry DOI: 10.7270/Q279455Q
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50243412
PNG
((S)-3-amino-4-oxo-4-(pyrrolidin-1-yl)butanoic acid...)
Show SMILES N[C@@H](CC(O)=O)C(=O)N1CCCC1 |r|
Show InChI InChI=1S/C8H14N2O3/c9-6(5-7(11)12)8(13)10-3-1-2-4-10/h6H,1-5,9H2,(H,11,12)/t6-/m0/s1
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Article
1.45E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of platelet glycoprotein alpha IIb beta3 integrin in ELISA


Bioorg Med Chem Lett 6: 1163-1166 (1996)


Article DOI: 10.1016/0960-894X(96)00190-4
BindingDB Entry DOI: 10.7270/Q279455Q
More data for this
Ligand-Target Pair