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Compile Data Set for Download or QSAR

Found 5091 hits Enz. Inhib. hit(s) with Target = 'Adenosine deaminase'   
Target
(Institution)
LigandTarget
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
Adenosine deaminase


(Homo sapiens (human))
BDBM22925
PNG
((8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxol...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12
Show InChI InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1
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PubMed
0.000100n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of adenosine deaminase


Citation and Details
More data for this
Ligand-Target Pair
Adenosine deaminase


(Homo sapiens (human))
BDBM50367032
PNG
(COFORMYCIN)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12
Show InChI InChI=1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/t5-,6-,8-,9-,11-/m1/s1
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0.000100n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of adenosine deaminase


Citation and Details
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM22925
PNG
((8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxol...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12
Show InChI InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1
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0.00100n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity towards calf spleen adenosine deaminase was determined


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine deaminase


(Bos taurus (bovine))
BDBM22925
PNG
((8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxol...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12
Show InChI InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1
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0.00100n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of adenosine deaminase from calf intestine; Range of 0.01-0.001 nM


J Med Chem 37: 201-5 (1994)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine deaminase


(Homo sapiens (human))
BDBM50378885
PNG
(CHEMBL1651378)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2[C@@H](O)C=NC=Nc12
Show InChI InChI=1S/C11H14N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h2,4-9,16-18H,1,3H2/t6-,7-,8+,9+/m0/s1
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0.00250n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of adenosine deaminase


Citation and Details
More data for this
Ligand-Target Pair
Adenosine deaminase


(Homo sapiens (human))
BDBM22925
PNG
((8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxol...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12
Show InChI InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1
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0.00250n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of human erythrocytic adenosine deaminase.


J Med Chem 26: 1478-82 (1983)

Checked by Author
More data for this
Ligand-Target Pair
Adenosine deaminase


(Homo sapiens (human))
BDBM50407749
PNG
(CHEMBL2112110)
Show SMILES OC[C@@H]1O[C@@H](C[C@H]1O)n1cnc2[C@H](O)CCC=Nc12
Show InChI InChI=1S/C12H17N3O4/c16-5-9-8(18)4-10(19-9)15-6-14-11-7(17)2-1-3-13-12(11)15/h3,6-10,16-18H,1-2,4-5H2/t7-,8-,9+,10+/m1/s1
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0.00250n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity towards Adenosine deaminase


Citation and Details
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM22925
PNG
((8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxol...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12
Show InChI InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1
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0.00250n/an/an/an/an/an/an/an/a



University of Rhode Island

Curated by ChEMBL


Assay Description
Binding affinity (Ki) at calf intestinal adenosine deaminase.


J Med Chem 35: 4180-4 (1992)

Checked by Author
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine deaminase


(Homo sapiens (human))
BDBM50367032
PNG
(COFORMYCIN)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12
Show InChI InChI=1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/t5-,6-,8-,9-,11-/m1/s1
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0.0100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of human erythrocytic adenosine deaminase


J Med Chem 26: 1478-82 (1983)

Checked by Author
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50367032
PNG
(COFORMYCIN)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12
Show InChI InChI=1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/t5-,6-,8-,9-,11-/m1/s1
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0.0100n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity towards calf spleen adenosine deaminase was determined


Citation and Details
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50367032
PNG
(COFORMYCIN)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12
Show InChI InChI=1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/t5-,6-,8-,9-,11-/m1/s1
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0.0100n/an/an/an/an/an/an/an/a



University of Rhode Island

Curated by ChEMBL


Assay Description
Binding affinity (Ki) at calf intestinal adenosine deaminase.


J Med Chem 35: 4180-4 (1992)

Checked by Author
More data for this
Ligand-Target Pair
Adenosine deaminase


(Homo sapiens (human))
BDBM50369126
PNG
(CONFORMYCIN)
Show SMILES OC[C@@H]1OC([C@@H](O)[C@H]1O)n1cnc2[C@H](O)CCC=Nc12
Show InChI InChI=1S/C12H17N3O5/c16-4-7-9(18)10(19)12(20-7)15-5-14-8-6(17)2-1-3-13-11(8)15/h3,5-7,9-10,12,16-19H,1-2,4H2/t6-,7+,9+,10+,12?/m1/s1
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0.0100n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity towards Adenosine deaminase


Citation and Details
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM22925
PNG
((8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxol...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12
Show InChI InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1
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0.0100n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity against Adenosine deaminase from calf intestinal mucosa was determined


Bioorg Med Chem Lett 11: 2893-6 (2001)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine deaminase


(Homo sapiens (human))
BDBM50378886
PNG
(CHEMBL1651377)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2[C@@H](O)C=NC=Nc12
Show InChI InChI=1S/C11H14N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h1,3-6,8-9,11,16-19H,2H2/t5-,6+,8+,9+,11+/m0/s1
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0.0100n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of adenosine deaminase


Citation and Details
More data for this
Ligand-Target Pair
Adenosine deaminase


(Homo sapiens (human))
BDBM22925
PNG
((8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxol...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12
Show InChI InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1
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0.0330 -59.2n/an/an/an/an/a7.422



Fujisawa Pharmaceutical Co., Ltd.



Assay Description
The reaction velocity was measured by change in absorbance at 265nm (A265) resulting from the deamination of adenosine. The reaction was started by a...


Bioorg Med Chem Lett 13: 1115-8 (2003)

More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50370598
PNG
(CHEMBL1651379)
Show SMILES CCCCCCCC[C@@H](O)Cn1cc2c(N)ncnc2n1
Show InChI InChI=1S/C15H25N5O/c1-2-3-4-5-6-7-8-12(21)9-20-10-13-14(16)17-11-18-15(13)19-20/h10-12,21H,2-9H2,1H3,(H2,16,17,18,19)/t12-/m1/s1
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0.0530n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibitory constant against bovine spleen Adenosine deaminase


Citation and Details
More data for this
Ligand-Target Pair
Adenosine deaminase


(Homo sapiens (human))
BDBM50370598
PNG
(CHEMBL1651379)
Show SMILES CCCCCCCC[C@@H](O)Cn1cc2c(N)ncnc2n1
Show InChI InChI=1S/C15H25N5O/c1-2-3-4-5-6-7-8-12(21)9-20-10-13-14(16)17-11-18-15(13)19-20/h10-12,21H,2-9H2,1H3,(H2,16,17,18,19)/t12-/m1/s1
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0.0530n/an/an/an/an/an/an/an/a



Bar-Ilan University

Curated by ChEMBL


Assay Description
Inhibition of adenosine deaminase


Citation and Details
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DDP4)


(Homo sapiens (human))
BDBM50146972
PNG
((S)-4-(4-chlorobenzylamino)-2-amino-1-(piperidin-1...)
Show SMILES N[C@@H](CCNCc1ccc(Cl)cc1)C(=O)N1CCCCC1
Show InChI InChI=1S/C16H24ClN3O/c17-14-6-4-13(5-7-14)12-19-9-8-15(18)16(21)20-10-2-1-3-11-20/h4-7,15,19H,1-3,8-12,18H2/t15-/m0/s1
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0.0820n/an/an/an/an/an/an/an/a



Laboratory of Medicinal Chemistry University of Antwerp

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Citation and Details
More data for this
Ligand-Target Pair
Adenosine deaminase


(Homo sapiens (human))
BDBM50367032
PNG
(COFORMYCIN)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12
Show InChI InChI=1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/t5-,6-,8-,9-,11-/m1/s1
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0.100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of adenosine deaminase


J Med Chem 24: 1383-5 (1982)

More data for this
Ligand-Target Pair
Adenosine deaminase


(Homo sapiens (human))
BDBM22925
PNG
((8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxol...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12
Show InChI InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1
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0.100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of adenosine deaminase


J Med Chem 24: 1383-5 (1982)

More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50171394
PNG
(2-Decyl-2H-pyrazolo[3,4-d]pyrimidin-4-ylamine | CH...)
Show SMILES CCCCCCCCCCn1cc2c(N)ncnc2n1
Show InChI InChI=1S/C15H25N5/c1-2-3-4-5-6-7-8-9-10-20-11-13-14(16)17-12-18-15(13)19-20/h11-12H,2-10H2,1H3,(H2,16,17,18,19)
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0.130n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibitory constant against bovine spleen Adenosine deaminase


Citation and Details
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DDP4)


(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
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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0.180n/an/an/an/an/an/an/an/a



Tufts University

Curated by ChEMBL


Assay Description
Inhibition of human placental DPP4


Citation and Details
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DDP4)


(Homo sapiens (human))
BDBM50324523
PNG
(CHEMBL1215018 | N-((3S)-1-(6-(aminomethyl)-5-(2,4-...)
Show SMILES Cc1nc2nc(cn2c(c1CN)-c1ccc(Cl)cc1Cl)C(=O)N1CC[C@@H](C1)NS(C)(=O)=O
Show InChI InChI=1S/C20H22Cl2N6O3S/c1-11-15(8-23)18(14-4-3-12(21)7-16(14)22)28-10-17(25-20(28)24-11)19(29)27-6-5-13(9-27)26-32(2,30)31/h3-4,7,10,13,26H,5-6,8-9,23H2,1-2H3/t13-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA cleavage


Citation and Details
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DDP4)


(Homo sapiens (human))
BDBM50356582
PNG
(CHEMBL1910126)
Show SMILES Cc1nc2C(=O)N(CC(=O)NCc3cccnc3)Cc2c(c1CN)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C23H21Cl2N5O2/c1-13-17(8-26)21(16-5-4-15(24)7-19(16)25)18-11-30(23(32)22(18)29-13)12-20(31)28-10-14-3-2-6-27-9-14/h2-7,9H,8,10-12,26H2,1H3,(H,28,31)
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0.260n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Citation and Details
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DDP4)


(Homo sapiens (human))
BDBM50356591
PNG
(CHEMBL1910117)
Show SMILES CN(C)C(=O)CN1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O
Show InChI InChI=1S/C19H20Cl2N4O2/c1-10-13(7-22)17(12-5-4-11(20)6-15(12)21)14-8-25(9-16(26)24(2)3)19(27)18(14)23-10/h4-6H,7-9,22H2,1-3H3
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0.270n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Citation and Details
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DDP4)


(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
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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0.270n/an/an/an/an/an/an/an/a



Tufts University

Curated by ChEMBL


Assay Description
Inhibition of human placental DPP4


Citation and Details
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50171396
PNG
(1-((R)-4-Amino-pyrazolo[3,4-d]pyrimidin-2-yl)-deca...)
Show SMILES CCCCCCCCC(O)Cn1cc2c(N)ncnc2n1
Show InChI InChI=1S/C15H25N5O/c1-2-3-4-5-6-7-8-12(21)9-20-10-13-14(16)17-11-18-15(13)19-20/h10-12,21H,2-9H2,1H3,(H2,16,17,18,19)
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0.280n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibitory constant against bovine spleen Adenosine deaminase


Citation and Details
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DDP4)


(Homo sapiens (human))
BDBM50356589
PNG
(CHEMBL1910119)
Show SMILES Cc1nc2C(=O)N(CC(=O)N3CCC(CC3)C(N)=O)Cc2c(c1CN)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C23H25Cl2N5O3/c1-12-16(9-26)20(15-3-2-14(24)8-18(15)25)17-10-30(23(33)21(17)28-12)11-19(31)29-6-4-13(5-7-29)22(27)32/h2-3,8,13H,4-7,9-11,26H2,1H3,(H2,27,32)
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0.290n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Citation and Details
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DDP4)


(Homo sapiens (human))
BDBM50356585
PNG
(CHEMBL1910123)
Show SMILES Cc1nc2C(=O)N(CC(=O)N3CCCC3)Cc2c(c1CN)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C21H22Cl2N4O2/c1-12-15(9-24)19(14-5-4-13(22)8-17(14)23)16-10-27(21(29)20(16)25-12)11-18(28)26-6-2-3-7-26/h4-5,8H,2-3,6-7,9-11,24H2,1H3
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0.300n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Citation and Details
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DDP4)


(Homo sapiens (human))
BDBM50324525
PNG
(6-(aminomethyl)-5-(2,4-dichlorophenyl)-N,7-dimethy...)
Show SMILES CN(CCS(C)(=O)=O)C(=O)c1cn2c(c(CN)c(C)nc2n1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C19H21Cl2N5O3S/c1-11-14(9-22)17(13-5-4-12(20)8-15(13)21)26-10-16(24-19(26)23-11)18(27)25(2)6-7-30(3,28)29/h4-5,8,10H,6-7,9,22H2,1-3H3
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0.300n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA cleavage


Citation and Details
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DDP4)


(Homo sapiens (human))
BDBM50356584
PNG
(CHEMBL1910124)
Show SMILES Cc1nc2C(=O)N(CC(=O)N3CCOCC3)Cc2c(c1CN)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C21H22Cl2N4O3/c1-12-15(9-24)19(14-3-2-13(22)8-17(14)23)16-10-27(21(29)20(16)25-12)11-18(28)26-4-6-30-7-5-26/h2-3,8H,4-7,9-11,24H2,1H3
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0.310n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Citation and Details
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DDP4)


(Homo sapiens (human))
BDBM50356592
PNG
(CHEMBL1910116)
Show SMILES CNC(=O)CN1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O
Show InChI InChI=1S/C18H18Cl2N4O2/c1-9-12(6-21)16(11-4-3-10(19)5-14(11)20)13-7-24(8-15(25)22-2)18(26)17(13)23-9/h3-5H,6-8,21H2,1-2H3,(H,22,25)
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0.370n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Citation and Details
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DDP4)


(Homo sapiens (human))
BDBM50050511
PNG
((R)-1-(2-aminoacetyl)pyrrolidin-2-ylboronic acid |...)
Show SMILES NCC(=O)N1CCC[C@H]1B(O)O
Show InChI InChI=1S/C6H13BN2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5,11-12H,1-4,8H2/t5-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Tufts University

Curated by ChEMBL


Assay Description
Inhibition of human placental DPP4


Citation and Details
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DDP4)


(Homo sapiens (human))
BDBM50356583
PNG
(CHEMBL1910125)
Show SMILES Cc1nc2C(=O)N(CC(=O)Nc3ccnn3C)Cc2c(c1CN)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C21H20Cl2N6O2/c1-11-14(8-24)19(13-4-3-12(22)7-16(13)23)15-9-29(21(31)20(15)26-11)10-18(30)27-17-5-6-25-28(17)2/h3-7H,8-10,24H2,1-2H3,(H,27,30)
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0.400n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Citation and Details
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DDP4)


(Homo sapiens (human))
BDBM50324514
PNG
((+)-Ethyl 6-(aminomethyl)-5-(2,4-dichlorophenyl)-7...)
Show SMILES CCOC(=O)c1cn2c(c(CN)c(C)nc2n1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C17H16Cl2N4O2/c1-3-25-16(24)14-8-23-15(11-5-4-10(18)6-13(11)19)12(7-20)9(2)21-17(23)22-14/h4-6,8H,3,7,20H2,1-2H3
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0.400n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA cleavage


Citation and Details
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DDP4)


(Homo sapiens (human))
BDBM11108
PNG
((2S)-1-{[(2S,5R)-5-{[(6-bromo-2H-1,3-benzodioxol-5...)
Show SMILES Brc1cc2OCOc2cc1OC[C@H]1CC[C@H](N1)C(=O)N1CCC[C@H]1C#N
Show InChI InChI=1S/C18H20BrN3O4/c19-13-6-16-17(26-10-25-16)7-15(13)24-9-11-3-4-14(21-11)18(23)22-5-1-2-12(22)8-20/h6-7,11-12,14,21H,1-5,9-10H2/t11-,12+,14+/m1/s1
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0.410 -53.0n/an/an/an/an/a7.522



Abbott Laboratories



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and mea...


Citation and Details
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DDP4)


(Homo sapiens (human))
BDBM50288303
PNG
((R)-3-((S)-2-Amino-3-methyl-pentanoyl)-thiazolidin...)
Show SMILES CCC(C)[C@H](N)C(=O)N1CSC[C@H]1C#N
Show InChI InChI=1S/C10H17N3OS/c1-3-7(2)9(12)10(14)13-6-15-5-8(13)4-11/h7-9H,3,5-6,12H2,1-2H3/t7?,8-,9+/m1/s1
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0.410n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human Dipeptidyl peptidase IV


Citation and Details
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DDP4)


(Homo sapiens (human))
BDBM50356590
PNG
(CHEMBL1910118)
Show SMILES CCN(CC)C(=O)CN1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O
Show InChI InChI=1S/C21H24Cl2N4O2/c1-4-26(5-2)18(28)11-27-10-16-19(14-7-6-13(22)8-17(14)23)15(9-24)12(3)25-20(16)21(27)29/h6-8H,4-5,9-11,24H2,1-3H3
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0.430n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Citation and Details
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DDP4)


(Homo sapiens (human))
BDBM11103
PNG
(2-cyanopyrrolidine 21aj | 5-chloro-6-{[(2R,5S)-5-{...)
Show SMILES OC(=O)c1cnc(OC[C@H]2CC[C@H](N2)C(=O)N2CCC[C@H]2C#N)c(Cl)c1
Show InChI InChI=1S/C17H19ClN4O4/c18-13-6-10(17(24)25)8-20-15(13)26-9-11-3-4-14(21-11)16(23)22-5-1-2-12(22)7-19/h6,8,11-12,14,21H,1-5,9H2,(H,24,25)/t11-,12+,14+/m1/s1
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0.450 -52.8n/an/an/an/an/a7.522



Abbott Laboratories



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and mea...


Citation and Details
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DDP4)


(Homo sapiens (human))
BDBM50356587
PNG
(CHEMBL1910121)
Show SMILES Cc1nc2C(=O)N(CC(=O)N3CCN(CC3)S(C)(=O)=O)Cc2c(c1CN)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C22H25Cl2N5O4S/c1-13-16(10-25)20(15-4-3-14(23)9-18(15)24)17-11-28(22(31)21(17)26-13)12-19(30)27-5-7-29(8-6-27)34(2,32)33/h3-4,9H,5-8,10-12,25H2,1-2H3
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0.460n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Citation and Details
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50171395
PNG
(2-Undecyl-2H-pyrazolo[3,4-d]pyrimidin-4-ylamine | ...)
Show SMILES CCCCCCCCCCCn1cc2c(N)ncnc2n1
Show InChI InChI=1S/C16H27N5/c1-2-3-4-5-6-7-8-9-10-11-21-12-14-15(17)18-13-19-16(14)20-21/h12-13H,2-11H2,1H3,(H2,17,18,19,20)
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0.470n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibitory constant against bovine spleen Adenosine deaminase


Citation and Details
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DDP4)


(Homo sapiens (human))
BDBM50288308
PNG
((R)-3-(2-Amino-2-cyclopentyl-acetyl)-thiazolidine-...)
Show SMILES NC(C1CCCC1)C(=O)N1CSC[C@H]1C#N
Show InChI InChI=1S/C11H17N3OS/c12-5-9-6-16-7-14(9)11(15)10(13)8-3-1-2-4-8/h8-10H,1-4,6-7,13H2/t9-,10?/m1/s1
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0.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human Dipeptidyl peptidase IV


Citation and Details
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DDP4)


(Homo sapiens (human))
BDBM50324524
PNG
((6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methylim...)
Show SMILES Cc1nc2nc(cn2c(c1CN)-c1ccc(Cl)cc1Cl)C(=O)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C20H22Cl2N6O3S/c1-12-15(10-23)18(14-4-3-13(21)9-16(14)22)28-11-17(25-20(28)24-12)19(29)26-5-7-27(8-6-26)32(2,30)31/h3-4,9,11H,5-8,10,23H2,1-2H3
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PubMed
0.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA cleavage


Citation and Details
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50070641
PNG
((2S,3R)-3-(6-Amino-purin-9-yl)-6-o-tolyl-hexan-2-o...)
Show SMILES C[C@H](O)[C@@H](CCCc1ccccc1C)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C18H23N5O/c1-12-6-3-4-7-14(12)8-5-9-15(13(2)24)23-11-22-16-17(19)20-10-21-18(16)23/h3-4,6-7,10-11,13,15,24H,5,8-9H2,1-2H3,(H2,19,20,21)/t13-,15+/m0/s1
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0.510n/an/an/an/an/an/an/an/a



University of Rhode Island

Curated by ChEMBL


Assay Description
Inhibition of Adenosine deaminase (ADA) of calf intestine


J Med Chem 43: 4694-700 (2001)

More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50070641
PNG
((2S,3R)-3-(6-Amino-purin-9-yl)-6-o-tolyl-hexan-2-o...)
Show SMILES C[C@H](O)[C@@H](CCCc1ccccc1C)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C18H23N5O/c1-12-6-3-4-7-14(12)8-5-9-15(13(2)24)23-11-22-16-17(19)20-10-21-18(16)23/h3-4,6-7,10-11,13,15,24H,5,8-9H2,1-2H3,(H2,19,20,21)/t13-,15+/m0/s1
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0.510n/an/an/an/an/an/an/an/a



University of Rhode Island

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of calf intestinal mucosa adenosine deaminase (ADA)


Bioorg Med Chem Lett 8: 1639-42 (1999)

More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DDP4)


(Homo sapiens (human))
BDBM50356588
PNG
(CHEMBL1910120)
Show SMILES CC(=O)N1CCN(CC1)C(=O)CN1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O
Show InChI InChI=1S/C23H25Cl2N5O3/c1-13-17(10-26)21(16-4-3-15(24)9-19(16)25)18-11-30(23(33)22(18)27-13)12-20(32)29-7-5-28(6-8-29)14(2)31/h3-4,9H,5-8,10-12,26H2,1-2H3
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0.550n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Citation and Details
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DDP4)


(Homo sapiens (human))
BDBM50324497
PNG
((6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methylim...)
Show SMILES Cc1nc2nc(cn2c(c1CN)-c1ccc(Cl)cc1Cl)C(=O)N1COCC1(C)C
Show InChI InChI=1S/C20H21Cl2N5O2/c1-11-14(7-23)17(13-5-4-12(21)6-15(13)22)26-8-16(25-19(26)24-11)18(28)27-10-29-9-20(27,2)3/h4-6,8H,7,9-10,23H2,1-3H3
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0.600n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA cleavage


Citation and Details
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DDP4)


(Homo sapiens (human))
BDBM50225074
PNG
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Matrix Laboratories Limited

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


Citation and Details
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DDP4)


(Homo sapiens (human))
BDBM50225074
PNG
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Citation and Details
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DDP4)


(Homo sapiens (human))
BDBM11542
PNG
((1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxyadamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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0.600 -52.1n/an/an/an/an/a7.422



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Inhibition of human DPP-IV activity was measured under steady-state conditions by following the absorbance increase at 405 nm upon the substrate clea...


Citation and Details
More data for this
Ligand-Target Pair
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