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Compile Data Set for Download or QSAR

Found 314 hits with Last Name = 'loe' and Initial = 'b'   
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))		BDBM11113
PNG
(6-{[2-({2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl...)
Show SMILES O=C(CNCCNc1ccc(cn1)C#N)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C15H18N6O/c16-8-12-3-4-14(20-10-12)19-6-5-18-11-15(22)21-7-1-2-13(21)9-17/h3-4,10,13,18H,1-2,5-7,11H2,(H,19,20)/t13-/m0/s1
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 11n/a 15n/an/an/an/an/an/a



Hoffmann-La Roche Inc.



Assay Description
DPP-IV inhibitors were measured for their ability to inhibit DPP-IV mediated cleavage of Ala-Pro-7-amido-4-trifluoromethylcoumarin in a fluorogenic a...

Bioorg Med Chem Lett 14: 1491-3 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.019
BindingDB Entry DOI: 10.7270/Q22B8W7M
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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n/an/a 0.0000270n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme

J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50020833
PNG
(CHEMBL326137 | [(3-Chloro-2-mercapto-benzoyl)-cycl...)
Show SMILES OC(=O)CN(C1CCCC1)C(=O)c1cccc(Cl)c1S
Show InChI InChI=1S/C14H16ClNO3S/c15-11-7-3-6-10(13(11)20)14(19)16(8-12(17)18)9-4-1-2-5-9/h3,6-7,9,20H,1-2,4-5,8H2,(H,17,18)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme

J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50020840
PNG
(CHEMBL113276 | [Cyclopentyl-(2-mercapto-3-methoxy-...)
Show SMILES COc1cccc(C(=O)N(CC(O)=O)C2CCCC2)c1S
Show InChI InChI=1S/C15H19NO4S/c1-20-12-8-4-7-11(14(12)21)15(19)16(9-13(17)18)10-5-2-3-6-10/h4,7-8,10,21H,2-3,5-6,9H2,1H3,(H,17,18)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme

J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50020824
PNG
(CHEMBL325659 | [Cyclopentyl-(3-fluoro-2-mercapto-b...)
Show SMILES OC(=O)CN(C1CCCC1)C(=O)c1cccc(F)c1S
Show InChI InChI=1S/C14H16FNO3S/c15-11-7-3-6-10(13(11)20)14(19)16(8-12(17)18)9-4-1-2-5-9/h3,6-7,9,20H,1-2,4-5,8H2,(H,17,18)
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n/an/a 0.000550n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme

J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50020829
PNG
(CHEMBL114242 | [(2-Acetylsulfanyl-3-fluoro-benzoyl...)
Show SMILES CC(=O)Sc1c(F)cccc1C(=O)N(CC(O)=O)C1CCCC1
Show InChI InChI=1S/C16H18FNO4S/c1-10(19)23-15-12(7-4-8-13(15)17)16(22)18(9-14(20)21)11-5-2-3-6-11/h4,7-8,11H,2-3,5-6,9H2,1H3,(H,20,21)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme

J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50020830
PNG
(CHEMBL263056 | [Cyclopentyl-(2-mercapto-3-trifluor...)
Show SMILES OC(=O)CN(C1CCCC1)C(=O)c1cccc(c1S)C(F)(F)F
Show InChI InChI=1S/C15H16F3NO3S/c16-15(17,18)11-7-3-6-10(13(11)23)14(22)19(8-12(20)21)9-4-1-2-5-9/h3,6-7,9,23H,1-2,4-5,8H2,(H,20,21)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme

J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50020831
PNG
(CHEMBL113315 | [(2-Acetylsulfanyl-3-methyl-benzoyl...)
Show SMILES CC(=O)Sc1c(C)cccc1C(=O)N(CC(O)=O)C1CCCC1
Show InChI InChI=1S/C17H21NO4S/c1-11-6-5-9-14(16(11)23-12(2)19)17(22)18(10-15(20)21)13-7-3-4-8-13/h5-6,9,13H,3-4,7-8,10H2,1-2H3,(H,20,21)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme

J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50020842
PNG
(CHEMBL114294 | [Cyclopentyl-(3,5-dichloro-2-mercap...)
Show SMILES OC(=O)CN(C1CCCC1)C(=O)c1cc(Cl)cc(Cl)c1S
Show InChI InChI=1S/C14H15Cl2NO3S/c15-8-5-10(13(21)11(16)6-8)14(20)17(7-12(18)19)9-3-1-2-4-9/h5-6,9,21H,1-4,7H2,(H,18,19)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme

J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50020841
PNG
(CHEMBL324242 | [Cyclopentyl-(2-mercapto-3-methyl-b...)
Show SMILES Cc1cccc(C(=O)N(CC(O)=O)C2CCCC2)c1S
Show InChI InChI=1S/C15H19NO3S/c1-10-5-4-8-12(14(10)20)15(19)16(9-13(17)18)11-6-2-3-7-11/h4-5,8,11,20H,2-3,6-7,9H2,1H3,(H,17,18)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme

J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50020825
PNG
(CHEMBL112168 | [Cyclopentyl-(2-mercapto-benzoyl)-a...)
Show SMILES OC(=O)CN(C1CCCC1)C(=O)c1ccccc1S
Show InChI InChI=1S/C14H17NO3S/c16-13(17)9-15(10-5-1-2-6-10)14(18)11-7-3-4-8-12(11)19/h3-4,7-8,10,19H,1-2,5-6,9H2,(H,16,17)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme

J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50020823
PNG
(CHEMBL112477 | [(2-Acetylsulfanyl-benzoyl)-cyclope...)
Show SMILES CC(=O)Sc1ccccc1C(=O)N(CC(O)=O)C1CCCC1
Show InChI InChI=1S/C16H19NO4S/c1-11(18)22-14-9-5-4-8-13(14)16(21)17(10-15(19)20)12-6-2-3-7-12/h4-5,8-9,12H,2-3,6-7,10H2,1H3,(H,19,20)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme

J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50020821
PNG
(CHEMBL113612 | [Cyclopentyl-(4-mercapto-benzoyl)-a...)
Show SMILES OC(=O)CN(C1CCCC1)C(=O)c1ccc(S)cc1
Show InChI InChI=1S/C14H17NO3S/c16-13(17)9-15(11-3-1-2-4-11)14(18)10-5-7-12(19)8-6-10/h5-8,11,19H,1-4,9H2,(H,16,17)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme

J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50020832
PNG
(CHEMBL112589 | [(4-Acetylsulfanyl-benzoyl)-cyclope...)
Show SMILES CC(=O)Sc1ccc(cc1)C(=O)N(CC(O)=O)C1CCCC1
Show InChI InChI=1S/C16H19NO4S/c1-11(18)22-14-8-6-12(7-9-14)16(21)17(10-15(19)20)13-4-2-3-5-13/h6-9,13H,2-5,10H2,1H3,(H,19,20)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme

J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50020827
PNG
(CHEMBL324898 | [Cyclopentyl-(3-mercapto-benzoyl)-a...)
Show SMILES OC(=O)CN(C1CCCC1)C(=O)c1cccc(S)c1
Show InChI InChI=1S/C14H17NO3S/c16-13(17)9-15(11-5-1-2-6-11)14(18)10-4-3-7-12(19)8-10/h3-4,7-8,11,19H,1-2,5-6,9H2,(H,16,17)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme

J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50020838
PNG
(CHEMBL323879 | [(3-Acetylsulfanyl-benzoyl)-cyclope...)
Show SMILES CC(=O)Sc1cccc(c1)C(=O)N(CC(O)=O)C1CCCC1
Show InChI InChI=1S/C16H19NO4S/c1-11(18)22-14-8-4-5-12(9-14)16(21)17(10-15(19)20)13-6-2-3-7-13/h4-5,8-9,13H,2-3,6-7,10H2,1H3,(H,19,20)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme

J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50020820
PNG
(CHEMBL112922 | [(5-Chloro-2-mercapto-benzoyl)-cycl...)
Show SMILES OC(=O)CN(C1CCCC1)C(=O)c1cc(Cl)ccc1S
Show InChI InChI=1S/C14H16ClNO3S/c15-9-5-6-12(20)11(7-9)14(19)16(8-13(17)18)10-3-1-2-4-10/h5-7,10,20H,1-4,8H2,(H,17,18)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme

J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50020837
PNG
(CHEMBL114018 | [(2-Acetoxy-3,5-dichloro-benzoyl)-c...)
Show SMILES CCOC(=O)CN(C1CCCC1)C(=O)c1cc(Cl)cc(Cl)c1OC(C)=O
Show InChI InChI=1S/C18H21Cl2NO5/c1-3-25-16(23)10-21(13-6-4-5-7-13)18(24)14-8-12(19)9-15(20)17(14)26-11(2)22/h8-9,13H,3-7,10H2,1-2H3
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme

J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50020836
PNG
(CHEMBL115153 | N-Carboxymethyl-N-cyclopentyl-phtha...)
Show SMILES OC(=O)CN(C1CCCC1)C(=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C15H17NO5/c17-13(18)9-16(10-5-1-2-6-10)14(19)11-7-3-4-8-12(11)15(20)21/h3-4,7-8,10H,1-2,5-6,9H2,(H,17,18)(H,20,21)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme

J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM11593
PNG
(5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-(3,5-dime...)
Show SMILES COc1cc(OC)cc(c1)-c1nc(N)c(CN)c(n1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C19H18Cl2N4O2/c1-26-12-5-10(6-13(8-12)27-2)19-24-17(15(9-22)18(23)25-19)14-4-3-11(20)7-16(14)21/h3-8H,9,22H2,1-2H3,(H2,23,24,25)
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n/an/a 0.100n/an/an/an/an/an/a



Hoffmann-La Roche Inc.



Assay Description
DPP-IV inhibitors were measured for their ability to inhibit DPP-IV mediated cleavage of Ala-Pro-7-amido-4-trifluoromethylcoumarin in a fluorogenic a...

Bioorg Med Chem Lett 14: 1491-3 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.019
BindingDB Entry DOI: 10.7270/Q22B8W7M
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50020828
PNG
(CHEMBL324676 | [Cyclopentyl-(3,5-dichloro-2-hydrox...)
Show SMILES OC(=O)CN(C1CCCC1)C(=O)c1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C14H15Cl2NO4/c15-8-5-10(13(20)11(16)6-8)14(21)17(7-12(18)19)9-3-1-2-4-9/h5-6,9,20H,1-4,7H2,(H,18,19)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme

J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50020826
PNG
(CHEMBL112630 | {Cyclopentyl-[2-(2,2-dimethyl-propi...)
Show SMILES CC(C)(C)C(=O)Sc1ccccc1C(=O)N(CC(O)=O)C1CCCC1
Show InChI InChI=1S/C19H25NO4S/c1-19(2,3)18(24)25-15-11-7-6-10-14(15)17(23)20(12-16(21)22)13-8-4-5-9-13/h6-7,10-11,13H,4-5,8-9,12H2,1-3H3,(H,21,22)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme

J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50020822
PNG
(CHEMBL112545 | [(4-Chloro-2-mercapto-benzoyl)-cycl...)
Show SMILES OC(=O)CN(C1CCCC1)C(=O)c1ccc(Cl)cc1S
Show InChI InChI=1S/C14H16ClNO3S/c15-9-5-6-11(12(20)7-9)14(19)16(8-13(17)18)10-3-1-2-4-10/h5-7,10,20H,1-4,8H2,(H,17,18)
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n/an/a>0.100n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme

J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50020835
PNG
(CHEMBL111976 | [(2-Acetylsulfanyl-3-isopropyl-benz...)
Show SMILES CC(C)c1cccc(C(=O)N(CC(O)=O)C2CCCC2)c1SC(C)=O
Show InChI InChI=1S/C19H25NO4S/c1-12(2)15-9-6-10-16(18(15)25-13(3)21)19(24)20(11-17(22)23)14-7-4-5-8-14/h6,9-10,12,14H,4-5,7-8,11H2,1-3H3,(H,22,23)
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme

J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50020839
PNG
(CHEMBL324703 | [Cyclopentyl-(2-nitro-benzoyl)-amin...)
Show SMILES OC(=O)CN(C1CCCC1)C(=O)c1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C14H16N2O5/c17-13(18)9-15(10-5-1-2-6-10)14(19)11-7-3-4-8-12(11)16(20)21/h3-4,7-8,10H,1-2,5-6,9H2,(H,17,18)
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n/an/a 0.100n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme

J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50020834
PNG
(CHEMBL325305 | [Cyclopentyl-(3-isopropyl-2-mercapt...)
Show SMILES CC(C)c1cccc(C(=O)N(CC(O)=O)C2CCCC2)c1S
Show InChI InChI=1S/C17H23NO3S/c1-11(2)13-8-5-9-14(16(13)22)17(21)18(10-15(19)20)12-6-3-4-7-12/h5,8-9,11-12,22H,3-4,6-7,10H2,1-2H3,(H,19,20)
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n/an/a 0.120n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Angiotensin I converting enzyme

J Med Chem 28: 328-32 (1985)


BindingDB Entry DOI: 10.7270/Q2DN45MJ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM11588
PNG
(1c-meta-F | 5-(aminomethyl)-6-(2,4-dichlorophenyl)...)
Show SMILES NCc1c(N)nc(nc1-c1ccc(Cl)cc1Cl)-c1cccc(F)c1
Show InChI InChI=1S/C17H13Cl2FN4/c18-10-4-5-12(14(19)7-10)15-13(8-21)16(22)24-17(23-15)9-2-1-3-11(20)6-9/h1-7H,8,21H2,(H2,22,23,24)
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n/an/a 0.200n/an/an/an/an/an/a



Hoffmann-La Roche Inc.



Assay Description
DPP-IV inhibitors were measured for their ability to inhibit DPP-IV mediated cleavage of Ala-Pro-7-amido-4-trifluoromethylcoumarin in a fluorogenic a...

Bioorg Med Chem Lett 14: 1491-3 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.019
BindingDB Entry DOI: 10.7270/Q22B8W7M
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM11589
PNG
(1c-para-F | 5-(aminomethyl)-6-(2,4-dichlorophenyl)...)
Show SMILES NCc1c(N)nc(nc1-c1ccc(Cl)cc1Cl)-c1ccc(F)cc1
Show InChI InChI=1S/C17H13Cl2FN4/c18-10-3-6-12(14(19)7-10)15-13(8-21)16(22)24-17(23-15)9-1-4-11(20)5-2-9/h1-7H,8,21H2,(H2,22,23,24)
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Hoffmann-La Roche Inc.



Assay Description
DPP-IV inhibitors were measured for their ability to inhibit DPP-IV mediated cleavage of Ala-Pro-7-amido-4-trifluoromethylcoumarin in a fluorogenic a...

Bioorg Med Chem Lett 14: 1491-3 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.019
BindingDB Entry DOI: 10.7270/Q22B8W7M
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50309502
PNG
(CHEMBL591279 | rac-3-(3-(fluoromethyl)phenyl)-9,10...)
Show SMILES COc1cc2CCN3C[C@@H](C(N)C[C@H]3c2cc1OC)c1cccc(CF)c1 |r|
Show InChI InChI=1S/C22H27FN2O2/c1-26-21-9-16-6-7-25-13-18(15-5-3-4-14(8-15)12-23)19(24)11-20(25)17(16)10-22(21)27-2/h3-5,8-10,18-20H,6-7,11-13,24H2,1-2H3/t18-,19?,20+/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



F Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of DPP4

Bioorg Med Chem Lett 20: 1106-8 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.025
BindingDB Entry DOI: 10.7270/Q2SJ1KQ3
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM11580
PNG
(1c-meta-Me | 5-(aminomethyl)-6-(2,4-dichlorophenyl...)
Show SMILES Cc1cccc(c1)-c1nc(N)c(CN)c(n1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C18H16Cl2N4/c1-10-3-2-4-11(7-10)18-23-16(14(9-21)17(22)24-18)13-6-5-12(19)8-15(13)20/h2-8H,9,21H2,1H3,(H2,22,23,24)
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Hoffmann-La Roche Inc.



Assay Description
DPP-IV inhibitors were measured for their ability to inhibit DPP-IV mediated cleavage of Ala-Pro-7-amido-4-trifluoromethylcoumarin in a fluorogenic a...

Bioorg Med Chem Lett 14: 1491-3 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.019
BindingDB Entry DOI: 10.7270/Q22B8W7M
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50341361
PNG
(6-(2,4-Difluorophenoxy)-8-ethyl-2-(tetrahydro-2H-p...)
Show SMILES CCn1c2nc(NC3CCOCC3)ncc2cc(Oc2ccc(F)cc2F)c1=O
Show InChI InChI=1S/C20H20F2N4O3/c1-2-26-18-12(11-23-20(25-18)24-14-5-7-28-8-6-14)9-17(19(26)27)29-16-4-3-13(21)10-15(16)22/h3-4,9-11,14H,2,5-8H2,1H3,(H,23,24,25)
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Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillatio...

J Med Chem 54: 2255-65 (2011)


Article DOI: 10.1021/jm101423y
BindingDB Entry DOI: 10.7270/Q20P109X
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50341350
PNG
(2-(1-Acetyl-piperidin-4-ylamino)-6-(2,4-difluoroph...)
Show SMILES CC(=O)N1CCC(CC1)Nc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C)c2n1
Show InChI InChI=1S/C21H21F2N5O3/c1-12(29)28-7-5-15(6-8-28)25-21-24-11-13-9-18(20(30)27(2)19(13)26-21)31-17-4-3-14(22)10-16(17)23/h3-4,9-11,15H,5-8H2,1-2H3,(H,24,25,26)
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Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillatio...

J Med Chem 54: 2255-65 (2011)


Article DOI: 10.1021/jm101423y
BindingDB Entry DOI: 10.7270/Q20P109X
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50341370
PNG
(6-(2,4-Difluorophenoxy)-8-(1-methanesulfonyl-piper...)
Show SMILES CS(=O)(=O)N1CCC(CC1)n1c2nc(NC3CCOCC3)ncc2cc(Oc2ccc(F)cc2F)c1=O
Show InChI InChI=1S/C24H27F2N5O5S/c1-37(33,34)30-8-4-18(5-9-30)31-22-15(14-27-24(29-22)28-17-6-10-35-11-7-17)12-21(23(31)32)36-20-3-2-16(25)13-19(20)26/h2-3,12-14,17-18H,4-11H2,1H3,(H,27,28,29)
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Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillatio...

J Med Chem 54: 2255-65 (2011)


Article DOI: 10.1021/jm101423y
BindingDB Entry DOI: 10.7270/Q20P109X
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50341366
PNG
(6-(2,4-Difluorophenoxy)-8-(1,1-dioxo-hexahydro-thi...)
Show SMILES Fc1ccc(Oc2cc3cnc(NC4CCOCC4)nc3n(C3CCS(=O)(=O)CC3)c2=O)c(F)c1
Show InChI InChI=1S/C23H24F2N4O5S/c24-15-1-2-19(18(25)12-15)34-20-11-14-13-26-23(27-16-3-7-33-8-4-16)28-21(14)29(22(20)30)17-5-9-35(31,32)10-6-17/h1-2,11-13,16-17H,3-10H2,(H,26,27,28)
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Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillatio...

J Med Chem 54: 2255-65 (2011)


Article DOI: 10.1021/jm101423y
BindingDB Entry DOI: 10.7270/Q20P109X
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50309504
PNG
(CHEMBL598470 | rac-3-(4-(fluoromethyl)pyridin-2-yl...)
Show SMILES COc1cc2CCN3C[C@@H](C(N)C[C@H]3c2cc1OC)c1cc(CF)ccn1 |r|
Show InChI InChI=1S/C21H26FN3O2/c1-26-20-8-14-4-6-25-12-16(18-7-13(11-22)3-5-24-18)17(23)10-19(25)15(14)9-21(20)27-2/h3,5,7-9,16-17,19H,4,6,10-12,23H2,1-2H3/t16-,17?,19-/m0/s1
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F Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of DPP4

Bioorg Med Chem Lett 20: 1106-8 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.025
BindingDB Entry DOI: 10.7270/Q2SJ1KQ3
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50309503
PNG
(CHEMBL601937 | rac-3-(2,5-dimethylphenyl)-9,10-dim...)
Show SMILES COc1cc2CCN3C[C@@H](C(N)C[C@H]3c2cc1OC)c1cc(C)ccc1C |r|
Show InChI InChI=1S/C23H30N2O2/c1-14-5-6-15(2)17(9-14)19-13-25-8-7-16-10-22(26-3)23(27-4)11-18(16)21(25)12-20(19)24/h5-6,9-11,19-21H,7-8,12-13,24H2,1-4H3/t19-,20?,21+/m1/s1
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F Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of DPP4

Bioorg Med Chem Lett 20: 1106-8 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.025
BindingDB Entry DOI: 10.7270/Q2SJ1KQ3
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50341363
PNG
(6-(2,4-Difluorophenoxy)-8-(3-hydroxy-propyl)-2-(te...)
Show SMILES OCCCn1c2nc(NC3CCOCC3)ncc2cc(Oc2ccc(F)cc2F)c1=O
Show InChI InChI=1S/C21H22F2N4O4/c22-14-2-3-17(16(23)11-14)31-18-10-13-12-24-21(25-15-4-8-30-9-5-15)26-19(13)27(20(18)29)6-1-7-28/h2-3,10-12,15,28H,1,4-9H2,(H,24,25,26)
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Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillatio...

J Med Chem 54: 2255-65 (2011)


Article DOI: 10.1021/jm101423y
BindingDB Entry DOI: 10.7270/Q20P109X
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50341356
PNG
(6-(2,4-Difluorophenoxy)-8-methyl-2-((S)-1-methyl-2...)
Show SMILES C[C@@H](Cn1ncnn1)Nc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C)c2n1 |r|
Show InChI InChI=1S/C18H16F2N8O2/c1-10(8-28-23-9-22-26-28)24-18-21-7-11-5-15(17(29)27(2)16(11)25-18)30-14-4-3-12(19)6-13(14)20/h3-7,9-10H,8H2,1-2H3,(H,21,24,25)/t10-/m0/s1
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Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillatio...

J Med Chem 54: 2255-65 (2011)


Article DOI: 10.1021/jm101423y
BindingDB Entry DOI: 10.7270/Q20P109X
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50341369
PNG
(CHEMBL1766506 | [6-(2,4-Difluorophenoxy)-7-oxo-2-(...)
Show SMILES Fc1ccc(Oc2cc3cnc(NC4CCOCC4)nc3n(CC#N)c2=O)c(F)c1
Show InChI InChI=1S/C20H17F2N5O3/c21-13-1-2-16(15(22)10-13)30-17-9-12-11-24-20(25-14-3-7-29-8-4-14)26-18(12)27(6-5-23)19(17)28/h1-2,9-11,14H,3-4,6-8H2,(H,24,25,26)
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Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillatio...

J Med Chem 54: 2255-65 (2011)


Article DOI: 10.1021/jm101423y
BindingDB Entry DOI: 10.7270/Q20P109X
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50309469
PNG
((R)-1-((2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6...)
Show SMILES COc1cc2CCN3C[C@@H]([C@@H](N)C[C@H]3c2cc1OC)N1C[C@H](C)CC1=O |r|
Show InChI InChI=1S/C20H29N3O3/c1-12-6-20(24)23(10-12)17-11-22-5-4-13-7-18(25-2)19(26-3)8-14(13)16(22)9-15(17)21/h7-8,12,15-17H,4-6,9-11,21H2,1-3H3/t12-,15+,16+,17+/m1/s1
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n/an/a 2.60n/an/an/an/an/an/a



F Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human DPP4

Bioorg Med Chem Lett 20: 1109-13 (2010)

Checked by Author
Article DOI: 10.1016/j.bmcl.2009.12.024
BindingDB Entry DOI: 10.7270/Q2222TW8
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM11592
PNG
(5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-(3,4-difl...)
Show SMILES NCc1c(N)nc(nc1-c1ccc(Cl)cc1Cl)-c1ccc(F)c(F)c1
Show InChI InChI=1S/C17H12Cl2F2N4/c18-9-2-3-10(12(19)6-9)15-11(7-22)16(23)25-17(24-15)8-1-4-13(20)14(21)5-8/h1-6H,7,22H2,(H2,23,24,25)
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Hoffmann-La Roche Inc.



Assay Description
DPP-IV inhibitors were measured for their ability to inhibit DPP-IV mediated cleavage of Ala-Pro-7-amido-4-trifluoromethylcoumarin in a fluorogenic a...

Bioorg Med Chem Lett 14: 1491-3 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.019
BindingDB Entry DOI: 10.7270/Q22B8W7M
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50309471
PNG
((R)-1-((2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6...)
Show SMILES COc1cc2CCN3C[C@@H]([C@@H](N)C[C@H]3c2cc1OC)N1C[C@H](CF)CC1=O |r|
Show InChI InChI=1S/C20H28FN3O3/c1-26-18-6-13-3-4-23-11-17(24-10-12(9-21)5-20(24)25)15(22)8-16(23)14(13)7-19(18)27-2/h6-7,12,15-17H,3-5,8-11,22H2,1-2H3/t12-,15-,16-,17-/m0/s1
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n/an/a 3.60n/an/an/an/an/an/a



F Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human DPP4

Bioorg Med Chem Lett 20: 1109-13 (2010)

Checked by Author
Article DOI: 10.1016/j.bmcl.2009.12.024
BindingDB Entry DOI: 10.7270/Q2222TW8
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50309463
PNG
((SR, SR, SR)-1-(2-amino-9,10-dimethoxy-2,3,4,6,7,1...)
Show SMILES COc1cc2CCN3CC(C(N)CC3c2cc1OC)N1CC(C)CCC1=O
Show InChI InChI=1S/C21H31N3O3/c1-13-4-5-21(25)24(11-13)18-12-23-7-6-14-8-19(26-2)20(27-3)9-15(14)17(23)10-16(18)22/h8-9,13,16-18H,4-7,10-12,22H2,1-3H3
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n/an/a 3.70n/an/an/an/an/an/a



F Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human DPP4

Bioorg Med Chem Lett 20: 1109-13 (2010)

Checked by Author
Article DOI: 10.1016/j.bmcl.2009.12.024
BindingDB Entry DOI: 10.7270/Q2222TW8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50341372
PNG
(6-(2,4-Difluorophenoxy)-2-isopropylamino-8-methyl-...)
Show SMILES CC(C)Nc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C)c2n1
Show InChI InChI=1S/C17H16F2N4O2/c1-9(2)21-17-20-8-10-6-14(16(24)23(3)15(10)22-17)25-13-5-4-11(18)7-12(13)19/h4-9H,1-3H3,(H,20,21,22)
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n/an/a 4n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillatio...

J Med Chem 54: 2255-65 (2011)


Article DOI: 10.1021/jm101423y
BindingDB Entry DOI: 10.7270/Q20P109X
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50341352
PNG
(CHEMBL1766580 | trans-6-(2,4-Difluorophenoxy)-2-(t...)
Show SMILES Cn1c2nc(N[C@H]3CC[C@H](O)CC3)ncc2cc(Oc2ccc(F)cc2F)c1=O |r,wU:9.9,wD:6.5,(28.23,-9.5,;28.24,-7.96,;26.92,-7.19,;25.59,-7.95,;24.26,-7.19,;22.93,-7.96,;22.93,-9.5,;21.59,-10.26,;21.58,-11.79,;22.9,-12.57,;22.89,-14.11,;24.24,-11.81,;24.25,-10.27,;24.26,-5.65,;25.59,-4.87,;26.92,-5.65,;28.25,-4.88,;29.58,-5.66,;30.92,-4.91,;32.25,-5.69,;32.22,-7.23,;33.55,-8.01,;34.89,-7.26,;36.22,-8.04,;34.9,-5.71,;33.58,-4.93,;33.59,-3.39,;29.58,-7.2,;30.91,-7.98,)|
Show InChI InChI=1S/C20H20F2N4O3/c1-26-18-11(10-23-20(25-18)24-13-3-5-14(27)6-4-13)8-17(19(26)28)29-16-7-2-12(21)9-15(16)22/h2,7-10,13-14,27H,3-6H2,1H3,(H,23,24,25)/t13-,14-
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n/an/a 4n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillatio...

J Med Chem 54: 2255-65 (2011)


Article DOI: 10.1021/jm101423y
BindingDB Entry DOI: 10.7270/Q20P109X
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50341346
PNG
((R)-6-(2,4-difluorophenoxy)-8-methyl-2-(1-(methyls...)
Show SMILES C[C@H](CS(C)(=O)=O)Nc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C)c2n1 |r|
Show InChI InChI=1S/C18H18F2N4O4S/c1-10(9-29(3,26)27)22-18-21-8-11-6-15(17(25)24(2)16(11)23-18)28-14-5-4-12(19)7-13(14)20/h4-8,10H,9H2,1-3H3,(H,21,22,23)/t10-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillatio...

J Med Chem 54: 2255-65 (2011)


Article DOI: 10.1021/jm101423y
BindingDB Entry DOI: 10.7270/Q20P109X
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50020771
PNG
(CHEMBL160361 | [(3-Mercapto-2-methyl-propionyl)-p-...)
Show SMILES CC(CS)C(=O)N(CC(O)=O)c1ccc(C)cc1
Show InChI InChI=1S/C13H17NO3S/c1-9-3-5-11(6-4-9)14(7-12(15)16)13(17)10(2)8-18/h3-6,10,18H,7-8H2,1-2H3,(H,15,16)
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n/an/a 5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3

J Med Chem 28: 57-66 (1985)


BindingDB Entry DOI: 10.7270/Q2M90975
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50341365
PNG
(6-(2,4-Difluorophenoxy)-8-(3-methanesulfonyl-propy...)
Show SMILES CS(=O)(=O)CCCn1c2nc(NC3CCOCC3)ncc2cc(Oc2ccc(F)cc2F)c1=O
Show InChI InChI=1S/C22H24F2N4O5S/c1-34(30,31)10-2-7-28-20-14(13-25-22(27-20)26-16-5-8-32-9-6-16)11-19(21(28)29)33-18-4-3-15(23)12-17(18)24/h3-4,11-13,16H,2,5-10H2,1H3,(H,25,26,27)
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n/an/a 6n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillatio...

J Med Chem 54: 2255-65 (2011)


Article DOI: 10.1021/jm101423y
BindingDB Entry DOI: 10.7270/Q20P109X
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50309470
PNG
((4S)-1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-1,3,4,...)
Show SMILES COc1cc2CCN3C[C@@H]([C@@H](N)C[C@H]3c2cc1OC)N1C[C@@H](CF)CC1=O |r|
Show InChI InChI=1S/C20H28FN3O3/c1-26-18-6-13-3-4-23-11-17(24-10-12(9-21)5-20(24)25)15(22)8-16(23)14(13)7-19(18)27-2/h6-7,12,15-17H,3-5,8-11,22H2,1-2H3/t12-,15+,16+,17+/m1/s1
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n/an/a 6.80n/an/an/an/an/an/a



F Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human DPP4

Bioorg Med Chem Lett 20: 1109-13 (2010)

Checked by Author
Article DOI: 10.1016/j.bmcl.2009.12.024
BindingDB Entry DOI: 10.7270/Q2222TW8
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50341368
PNG
(6-(2,4-Difluorophenoxy)-8-((S)-2,3-dihydroxy-propy...)
Show SMILES OC[C@@H](O)Cn1c2nc(NC3CCOCC3)ncc2cc(Oc2ccc(F)cc2F)c1=O |r|
Show InChI InChI=1S/C21H22F2N4O5/c22-13-1-2-17(16(23)8-13)32-18-7-12-9-24-21(25-14-3-5-31-6-4-14)26-19(12)27(20(18)30)10-15(29)11-28/h1-2,7-9,14-15,28-29H,3-6,10-11H2,(H,24,25,26)/t15-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha assessed as incorporation of 33P from gamma-[33P]ATP into myelin basic protein after 30 mins by scintillatio...

J Med Chem 54: 2255-65 (2011)


Article DOI: 10.1021/jm101423y
BindingDB Entry DOI: 10.7270/Q20P109X
More data for this
Ligand-Target Pair
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