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Compile Data Set for Download or QSAR

Found 335 hits with Last Name = 'jang' and Initial = 'j'   
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))
BDBM50344779
PNG
((R)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butano...)
Show SMILES CC(C)(C)OC[C@H]1N(CCNC1=O)C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C19H26F3N3O3/c1-19(2,3)28-10-16-18(27)24-4-5-25(16)17(26)8-12(23)6-11-7-14(21)15(22)9-13(11)20/h7,9,12,16H,4-6,8,10,23H2,1-3H3,(H,24,27)/t12-,16-/m1/s1
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n/an/a 0.900n/an/an/an/an/an/a



Dong-A Pharm. Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DPP-4 assessed as H-Gly-Pro-AMC cleavage after 1 hr by fluorescence assay


Bioorg Med Chem Lett 21: 3809-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.029
BindingDB Entry DOI: 10.7270/Q2XS5VQK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50344783
PNG
((S)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butano...)
Show SMILES CC(C)(C)SC[C@H]1N(CCNC1=O)C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C19H26F3N3O2S/c1-19(2,3)28-10-16-18(27)24-4-5-25(16)17(26)8-12(23)6-11-7-14(21)15(22)9-13(11)20/h7,9,12,16H,4-6,8,10,23H2,1-3H3,(H,24,27)/t12-,16-/m1/s1
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n/an/a 1.30n/an/an/an/an/an/a



Dong-A Pharm. Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DPP-4 assessed as H-Gly-Pro-AMC cleavage after 1 hr by fluorescence assay


Bioorg Med Chem Lett 21: 3809-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.029
BindingDB Entry DOI: 10.7270/Q2XS5VQK
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50344777
PNG
((R)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butano...)
Show SMILES N[C@@H](CC(=O)N1CCNC(=O)[C@H]1COC1CCCC1)Cc1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C20H26F3N3O3/c21-15-10-17(23)16(22)8-12(15)7-13(24)9-19(27)26-6-5-25-20(28)18(26)11-29-14-3-1-2-4-14/h8,10,13-14,18H,1-7,9,11,24H2,(H,25,28)/t13-,18-/m1/s1
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n/an/a 1.70n/an/an/an/an/an/a



Dong-A Pharm. Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DPP-4 assessed as H-Gly-Pro-AMC cleavage after 1 hr by fluorescence assay


Bioorg Med Chem Lett 21: 3809-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.029
BindingDB Entry DOI: 10.7270/Q2XS5VQK
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50344778
PNG
((R)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butano...)
Show SMILES CC(C)OC[C@H]1N(CCNC1=O)C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C18H24F3N3O3/c1-10(2)27-9-16-18(26)23-3-4-24(16)17(25)7-12(22)5-11-6-14(20)15(21)8-13(11)19/h6,8,10,12,16H,3-5,7,9,22H2,1-2H3,(H,23,26)/t12-,16-/m1/s1
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n/an/a 2.20n/an/an/an/an/an/a



Dong-A Pharm. Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DPP-4 assessed as H-Gly-Pro-AMC cleavage after 1 hr by fluorescence assay


Bioorg Med Chem Lett 21: 3809-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.029
BindingDB Entry DOI: 10.7270/Q2XS5VQK
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50344776
PNG
((R)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butano...)
Show SMILES CCOC[C@H]1N(CCNC1=O)C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C17H22F3N3O3/c1-2-26-9-15-17(25)22-3-4-23(15)16(24)7-11(21)5-10-6-13(19)14(20)8-12(10)18/h6,8,11,15H,2-5,7,9,21H2,1H3,(H,22,25)/t11-,15-/m1/s1
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n/an/a 4.30n/an/an/an/an/an/a



Dong-A Pharm. Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DPP-4 assessed as H-Gly-Pro-AMC cleavage after 1 hr by fluorescence assay


Bioorg Med Chem Lett 21: 3809-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.029
BindingDB Entry DOI: 10.7270/Q2XS5VQK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50320578
PNG
(CHEMBL1165545 | N-[(1S,2R)-1-Benzyl-2-hydroxy-3-(3...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNc1cccc(c1)C(F)(F)F)N1CCCCS1(=O)=O |r|
Show InChI InChI=1S/C30H35F3N4O4S/c1-2-34-25-16-22(17-26(19-25)37-13-6-7-14-42(37,40)41)29(39)36-27(15-21-9-4-3-5-10-21)28(38)20-35-24-12-8-11-23(18-24)30(31,32)33/h3-5,8-12,16-19,27-28,34-35,38H,2,6-7,13-15,20H2,1H3,(H,36,39)/t27-,28+/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Eur J Med Chem 45: 2578-90 (2010)


Article DOI: 10.1016/j.ejmech.2010.02.046
BindingDB Entry DOI: 10.7270/Q23778WK
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50344782
PNG
((R)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butano...)
Show SMILES N[C@@H](CC(=O)N1CCNC(=O)[C@H]1CN1CCOCC1)Cc1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C19H25F3N4O3/c20-14-10-16(22)15(21)8-12(14)7-13(23)9-18(27)26-2-1-24-19(28)17(26)11-25-3-5-29-6-4-25/h8,10,13,17H,1-7,9,11,23H2,(H,24,28)/t13-,17-/m1/s1
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n/an/a 5.20n/an/an/an/an/an/a



Dong-A Pharm. Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DPP-4 assessed as H-Gly-Pro-AMC cleavage after 1 hr by fluorescence assay


Bioorg Med Chem Lett 21: 3809-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.029
BindingDB Entry DOI: 10.7270/Q2XS5VQK
More data for this
Ligand-Target Pair
Androgen Receptor


(Chlorocebus sabaeus (Green monkey) (Cercopithecus ...)
BDBM354702
PNG
(Preparation of t-butyl(4-hydroxybenzyl)carbamate |...)
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n/an/a 6.30n/an/an/an/an/an/a



DONG-A ST CO., LTD.

US Patent




US Patent US9809583 (2017)


BindingDB Entry DOI: 10.7270/Q2C82CGC
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50344775
PNG
((R)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butano...)
Show SMILES COC[C@H]1N(CCNC1=O)C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C16H20F3N3O3/c1-25-8-14-16(24)21-2-3-22(14)15(23)6-10(20)4-9-5-12(18)13(19)7-11(9)17/h5,7,10,14H,2-4,6,8,20H2,1H3,(H,21,24)/t10-,14-/m1/s1
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n/an/a 7.40n/an/an/an/an/an/a



Dong-A Pharm. Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DPP-4 assessed as H-Gly-Pro-AMC cleavage after 1 hr by fluorescence assay


Bioorg Med Chem Lett 21: 3809-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.029
BindingDB Entry DOI: 10.7270/Q2XS5VQK
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50344788
PNG
((R)-4-(3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-...)
Show SMILES COc1cc(CN2CCN(CC2=O)C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)c(cc1OC)[N+]([O-])=O |r|
Show InChI InChI=1S/C23H25F3N4O6/c1-35-20-7-14(19(30(33)34)10-21(20)36-2)11-28-3-4-29(12-23(28)32)22(31)8-15(27)5-13-6-17(25)18(26)9-16(13)24/h6-7,9-10,15H,3-5,8,11-12,27H2,1-2H3/t15-/m1/s1
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n/an/a 7.40n/an/an/an/an/an/a



Dong-A Pharm. Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DPP-4 assessed as H-Gly-Pro-AMC cleavage after 1 hr by fluorescence assay


Bioorg Med Chem Lett 21: 3809-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.029
BindingDB Entry DOI: 10.7270/Q2XS5VQK
More data for this
Ligand-Target Pair
Androgen Receptor


(Chlorocebus sabaeus (Green monkey) (Cercopithecus ...)
BDBM354706
PNG
(Preparation of 4-((2R,5S)-5-((4-cyanophenoxy)methy...)
PDB

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n/an/a 7.60n/an/an/an/an/an/a



DONG-A ST CO., LTD.

US Patent




US Patent US9809583 (2017)


BindingDB Entry DOI: 10.7270/Q2C82CGC
More data for this
Ligand-Target Pair
Androgen Receptor


(Chlorocebus sabaeus (Green monkey) (Cercopithecus ...)
BDBM354712
PNG
(Preparation of N-(4-(((2R,5S)-3-(4-cyano-3-(triflu...)
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n/an/a 8.5n/an/an/an/an/an/a



DONG-A ST CO., LTD.

US Patent




US Patent US9809583 (2017)


BindingDB Entry DOI: 10.7270/Q2C82CGC
More data for this
Ligand-Target Pair
Androgen Receptor


(Chlorocebus sabaeus (Green monkey) (Cercopithecus ...)
BDBM354721
PNG
(Preparation of ((2S,5S)-3-(3-methyl-4-nitrophenyl)...)
PDB

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n/an/a 10.4n/an/an/an/an/an/a



DONG-A ST CO., LTD.

US Patent




US Patent US9809583 (2017)


BindingDB Entry DOI: 10.7270/Q2C82CGC
More data for this
Ligand-Target Pair
Androgen Receptor


(Chlorocebus sabaeus (Green monkey) (Cercopithecus ...)
BDBM354703
PNG
(Preparation of 4-((2R,5S)-5-((4-cyano-2-fluorophen...)
PDB

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n/an/a 10.5n/an/an/an/an/an/a



DONG-A ST CO., LTD.

US Patent




US Patent US9809583 (2017)


BindingDB Entry DOI: 10.7270/Q2C82CGC
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50344781
PNG
((R)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butano...)
Show SMILES CCN(CC)C[C@H]1N(CCNC1=O)C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C19H27F3N4O2/c1-3-25(4-2)11-17-19(28)24-5-6-26(17)18(27)9-13(23)7-12-8-15(21)16(22)10-14(12)20/h8,10,13,17H,3-7,9,11,23H2,1-2H3,(H,24,28)/t13-,17-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Dong-A Pharm. Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DPP-4 assessed as H-Gly-Pro-AMC cleavage after 1 hr by fluorescence assay


Bioorg Med Chem Lett 21: 3809-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.029
BindingDB Entry DOI: 10.7270/Q2XS5VQK
More data for this
Ligand-Target Pair
Androgen Receptor


(Chlorocebus sabaeus (Green monkey) (Cercopithecus ...)
BDBM354698
PNG
(Preparation of ((2R,5S)-3-(3-methyl-4-nitrophenyl)...)
PDB

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n/an/a 11n/an/an/an/an/an/a



DONG-A ST CO., LTD.

US Patent




US Patent US9809583 (2017)


BindingDB Entry DOI: 10.7270/Q2C82CGC
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50344774
PNG
((R)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butano...)
Show SMILES N[C@@H](CC(=O)N1CCNC(=O)[C@H]1CO)Cc1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C15H18F3N3O3/c16-10-6-12(18)11(17)4-8(10)3-9(19)5-14(23)21-2-1-20-15(24)13(21)7-22/h4,6,9,13,22H,1-3,5,7,19H2,(H,20,24)/t9-,13-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Dong-A Pharm. Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DPP-4 assessed as H-Gly-Pro-AMC cleavage after 1 hr by fluorescence assay


Bioorg Med Chem Lett 21: 3809-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.029
BindingDB Entry DOI: 10.7270/Q2XS5VQK
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50344769
PNG
((R)-4-(3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-...)
Show SMILES N[C@@H](CC(=O)N1CCN(Cc2ccccc2[N+]([O-])=O)C(=O)C1)Cc1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C21H21F3N4O4/c22-16-10-18(24)17(23)8-14(16)7-15(25)9-20(29)27-6-5-26(21(30)12-27)11-13-3-1-2-4-19(13)28(31)32/h1-4,8,10,15H,5-7,9,11-12,25H2/t15-/m1/s1
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n/an/a 13.7n/an/an/an/an/an/a



Dong-A Pharm. Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DPP-4 assessed as H-Gly-Pro-AMC cleavage after 1 hr by fluorescence assay


Bioorg Med Chem Lett 21: 3809-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.029
BindingDB Entry DOI: 10.7270/Q2XS5VQK
More data for this
Ligand-Target Pair
Androgen Receptor


(Chlorocebus sabaeus (Green monkey) (Cercopithecus ...)
BDBM354700
PNG
(Preparation of ((2R,5S)-3-(3-trifluoromethyl-4-nit...)
PDB

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n/an/a 13.7n/an/an/an/an/an/a



DONG-A ST CO., LTD.

US Patent




US Patent US9809583 (2017)


BindingDB Entry DOI: 10.7270/Q2C82CGC
More data for this
Ligand-Target Pair
Androgen Receptor


(Chlorocebus sabaeus (Green monkey) (Cercopithecus ...)
BDBM354717
PNG
(Preparation of (S)-2-hydroxy-3-((4-nitro-3-(triflu...)
PDB

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n/an/a 14.1n/an/an/an/an/an/a



DONG-A ST CO., LTD.

US Patent




US Patent US9809583 (2017)


BindingDB Entry DOI: 10.7270/Q2C82CGC
More data for this
Ligand-Target Pair
Androgen Receptor


(Chlorocebus sabaeus (Green monkey) (Cercopithecus ...)
BDBM354719
PNG
(Preparation of 4-(2R,5S)-5-((3-fluoro-4-nitropheno...)
PDB

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n/an/a 14.1n/an/an/an/an/an/a



DONG-A ST CO., LTD.

US Patent




US Patent US9809583 (2017)


BindingDB Entry DOI: 10.7270/Q2C82CGC
More data for this
Ligand-Target Pair
Androgen Receptor


(Chlorocebus sabaeus (Green monkey) (Cercopithecus ...)
BDBM354705
PNG
(Preparation of (S)-3-((4-cyano-3-(trifluoromethyl)...)
PDB

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n/an/a 14.5n/an/an/an/an/an/a



DONG-A ST CO., LTD.

US Patent




US Patent US9809583 (2017)


BindingDB Entry DOI: 10.7270/Q2C82CGC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16034
PNG
(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)N(C)S(C)(=O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C31H38N4O5S/c1-21(23-12-8-5-9-13-23)33-30(37)24-17-25(19-27(18-24)35(2)41(3,39)40)31(38)34-28(16-22-10-6-4-7-11-22)29(36)20-32-26-14-15-26/h4-13,17-19,21,26,28-29,32,36H,14-16,20H2,1-3H3,(H,33,37)(H,34,38)/t21-,28+,29-/m1/s1
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n/an/a 15n/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 preincubated for 30 min measured after 30 mins


Eur J Med Chem 45: 2578-90 (2010)


Article DOI: 10.1016/j.ejmech.2010.02.046
BindingDB Entry DOI: 10.7270/Q23778WK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Chlorocebus sabaeus (Green monkey) (Cercopithecus ...)
BDBM354699
PNG
(Preparation of (S)-3-((4-nitro-3-(trifluoromethyl)...)
PDB

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n/an/a 15.7n/an/an/an/an/an/a



DONG-A ST CO., LTD.

US Patent




US Patent US9809583 (2017)


BindingDB Entry DOI: 10.7270/Q2C82CGC
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50344780
PNG
((R)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butano...)
Show SMILES CCN(C)C[C@H]1N(CCNC1=O)C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C18H25F3N4O2/c1-3-24(2)10-16-18(27)23-4-5-25(16)17(26)8-12(22)6-11-7-14(20)15(21)9-13(11)19/h7,9,12,16H,3-6,8,10,22H2,1-2H3,(H,23,27)/t12-,16-/m1/s1
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n/an/a 17n/an/an/an/an/an/a



Dong-A Pharm. Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DPP-4 assessed as H-Gly-Pro-AMC cleavage after 1 hr by fluorescence assay


Bioorg Med Chem Lett 21: 3809-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.029
BindingDB Entry DOI: 10.7270/Q2XS5VQK
More data for this
Ligand-Target Pair
Androgen Receptor


(Chlorocebus sabaeus (Green monkey) (Cercopithecus ...)
BDBM354715
PNG
(Preparation of 4-((2R,5S)-5-((4-methoxyphenoxy)met...)
PDB

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n/an/a 22.4n/an/an/an/an/an/a



DONG-A ST CO., LTD.

US Patent




US Patent US9809583 (2017)


BindingDB Entry DOI: 10.7270/Q2C82CGC
More data for this
Ligand-Target Pair
Androgen Receptor


(Chlorocebus sabaeus (Green monkey) (Cercopithecus ...)
BDBM354694
PNG
(Preparation of 4-((2S,5S)-5-(hydroxymethyl)-2-(tri...)
PDB

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n/an/a 23.9n/an/an/an/an/an/a



DONG-A ST CO., LTD.

US Patent




US Patent US9809583 (2017)


BindingDB Entry DOI: 10.7270/Q2C82CGC
More data for this
Ligand-Target Pair
Androgen Receptor


(Chlorocebus sabaeus (Green monkey) (Cercopithecus ...)
BDBM354722
PNG
(Preparation of 4-(((2R,5S)-3-(4-cyano-3-(trifluoro...)
PDB

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n/an/a 24.1n/an/an/an/an/an/a



DONG-A ST CO., LTD.

US Patent




US Patent US9809583 (2017)


BindingDB Entry DOI: 10.7270/Q2C82CGC
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus (rat))
BDBM50304771
PNG
(3-(4-tert-Butylphenyl)-N-[3-fluoro-4-(methylsulfon...)
Show SMILES CC(C)(C)c1ccc(CCC(=O)NCc2cc(F)c(NS(C)(=O)=O)c(C=C)c2)cc1
Show InChI InChI=1S/C23H29FN2O3S/c1-6-18-13-17(14-20(24)22(18)26-30(5,28)29)15-25-21(27)12-9-16-7-10-19(11-8-16)23(2,3)4/h6-8,10-11,13-14,26H,1,9,12,15H2,2-5H3,(H,25,27)
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n/an/a 25n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neurons assessed as inhibition of capsaicin-induced [45]Ca2+ uptake


Bioorg Med Chem 17: 8149-60 (2009)


Article DOI: 10.1016/j.bmc.2009.10.043
BindingDB Entry DOI: 10.7270/Q2NV9JBN
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50344786
PNG
((R)-4-(3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-...)
Show SMILES N[C@@H](CC(=O)N1CCN(Cc2cccc(Cl)c2)C(=O)C1)Cc1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C21H21ClF3N3O2/c22-15-3-1-2-13(6-15)11-27-4-5-28(12-21(27)30)20(29)9-16(26)7-14-8-18(24)19(25)10-17(14)23/h1-3,6,8,10,16H,4-5,7,9,11-12,26H2/t16-/m1/s1
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n/an/a 26.7n/an/an/an/an/an/a



Dong-A Pharm. Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DPP-4 assessed as H-Gly-Pro-AMC cleavage after 1 hr by fluorescence assay


Bioorg Med Chem Lett 21: 3809-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.029
BindingDB Entry DOI: 10.7270/Q2XS5VQK
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus (rat))
BDBM50304776
PNG
(3-(4-tert-Butylphenyl)-N-[3-cyano-5-fluoro-4-(meth...)
Show SMILES CC(C)(C)c1ccc(CCC(=S)NCc2cc(F)c(NS(C)(=O)=O)c(c2)C#N)cc1
Show InChI InChI=1S/C22H26FN3O2S2/c1-22(2,3)18-8-5-15(6-9-18)7-10-20(29)25-14-16-11-17(13-24)21(19(23)12-16)26-30(4,27)28/h5-6,8-9,11-12,26H,7,10,14H2,1-4H3,(H,25,29)
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n/an/a 28n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neurons assessed as inhibition of capsaicin-induced [45]Ca2+ uptake


Bioorg Med Chem 17: 8149-60 (2009)


Article DOI: 10.1016/j.bmc.2009.10.043
BindingDB Entry DOI: 10.7270/Q2NV9JBN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16034
PNG
(1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phen...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC1)N(C)S(C)(=O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C31H38N4O5S/c1-21(23-12-8-5-9-13-23)33-30(37)24-17-25(19-27(18-24)35(2)41(3,39)40)31(38)34-28(16-22-10-6-4-7-11-22)29(36)20-32-26-14-15-26/h4-13,17-19,21,26,28-29,32,36H,14-16,20H2,1-3H3,(H,33,37)(H,34,38)/t21-,28+,29-/m1/s1
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n/an/a 29n/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 in HEK293T cells transfected with APP695 after 20 to 24 hrs by Western blot analysis


Eur J Med Chem 45: 2578-90 (2010)


Article DOI: 10.1016/j.ejmech.2010.02.046
BindingDB Entry DOI: 10.7270/Q23778WK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50344787
PNG
((R)-4-(3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-...)
Show SMILES N[C@@H](CC(=O)N1CCN(Cc2ccccc2Cl)C(=O)C1)Cc1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C21H21ClF3N3O2/c22-16-4-2-1-3-13(16)11-27-5-6-28(12-21(27)30)20(29)9-15(26)7-14-8-18(24)19(25)10-17(14)23/h1-4,8,10,15H,5-7,9,11-12,26H2/t15-/m1/s1
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n/an/a 29n/an/an/an/an/an/a



Dong-A Pharm. Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DPP-4 assessed as H-Gly-Pro-AMC cleavage after 1 hr by fluorescence assay


Bioorg Med Chem Lett 21: 3809-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.029
BindingDB Entry DOI: 10.7270/Q2XS5VQK
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50344785
PNG
((R)-4-(3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-...)
Show SMILES N[C@@H](CC(=O)N1CCN(Cc2ccc(I)cc2)C(=O)C1)Cc1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C21H21F3IN3O2/c22-17-10-19(24)18(23)8-14(17)7-16(26)9-20(29)28-6-5-27(21(30)12-28)11-13-1-3-15(25)4-2-13/h1-4,8,10,16H,5-7,9,11-12,26H2/t16-/m1/s1
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n/an/a 30.8n/an/an/an/an/an/a



Dong-A Pharm. Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DPP-4 assessed as H-Gly-Pro-AMC cleavage after 1 hr by fluorescence assay


Bioorg Med Chem Lett 21: 3809-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.029
BindingDB Entry DOI: 10.7270/Q2XS5VQK
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus (rat))
BDBM50304770
PNG
(3-(4-tert-Butylphenyl)-N-[3-fluoro-4-(methylsulfon...)
Show SMILES CC(C)(C)c1ccc(CCC(=S)NCc2cc(F)c(NS(C)(=O)=O)c(C=C)c2)cc1
Show InChI InChI=1S/C23H29FN2O2S2/c1-6-18-13-17(14-20(24)22(18)26-30(5,27)28)15-25-21(29)12-9-16-7-10-19(11-8-16)23(2,3)4/h6-8,10-11,13-14,26H,1,9,12,15H2,2-5H3,(H,25,29)
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n/an/a 32n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neurons assessed as inhibition of capsaicin-induced [45]Ca2+ uptake


Bioorg Med Chem 17: 8149-60 (2009)


Article DOI: 10.1016/j.bmc.2009.10.043
BindingDB Entry DOI: 10.7270/Q2NV9JBN
More data for this
Ligand-Target Pair
Androgen Receptor


(Chlorocebus sabaeus (Green monkey) (Cercopithecus ...)
BDBM354720
PNG
(Preparation of (2R,5S)-3-(4-nitro-3-(trifluorometh...)
PDB

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n/an/a 32.7n/an/an/an/an/an/a



DONG-A ST CO., LTD.

US Patent




US Patent US9809583 (2017)


BindingDB Entry DOI: 10.7270/Q2C82CGC
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50344784
PNG
((R)-4-(3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-...)
Show SMILES N[C@@H](CC(=O)N1CCN(Cc2ccc(F)cc2)C(=O)C1)Cc1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C21H21F4N3O2/c22-15-3-1-13(2-4-15)11-27-5-6-28(12-21(27)30)20(29)9-16(26)7-14-8-18(24)19(25)10-17(14)23/h1-4,8,10,16H,5-7,9,11-12,26H2/t16-/m1/s1
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n/an/a 33.8n/an/an/an/an/an/a



Dong-A Pharm. Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DPP-4 assessed as H-Gly-Pro-AMC cleavage after 1 hr by fluorescence assay


Bioorg Med Chem Lett 21: 3809-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.029
BindingDB Entry DOI: 10.7270/Q2XS5VQK
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50344773
PNG
((R)-4-(3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-...)
Show SMILES COc1ccc(CN2CCN(CC2=O)C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1 |r|
Show InChI InChI=1S/C22H24F3N3O3/c1-31-17-4-2-14(3-5-17)12-27-6-7-28(13-22(27)30)21(29)10-16(26)8-15-9-19(24)20(25)11-18(15)23/h2-5,9,11,16H,6-8,10,12-13,26H2,1H3/t16-/m1/s1
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n/an/a 33.9n/an/an/an/an/an/a



Dong-A Pharm. Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DPP-4 assessed as H-Gly-Pro-AMC cleavage after 1 hr by fluorescence assay


Bioorg Med Chem Lett 21: 3809-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.029
BindingDB Entry DOI: 10.7270/Q2XS5VQK
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus (rat))
BDBM20321
PNG
(3-[(4-tert-butylphenyl)methyl]-1-[(3-fluoro-4-meth...)
Show SMILES CC(C)(C)c1ccc(CNC(=S)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1
Show InChI InChI=1S/C20H26FN3O2S2/c1-20(2,3)16-8-5-14(6-9-16)12-22-19(27)23-13-15-7-10-18(17(21)11-15)24-28(4,25)26/h5-11,24H,12-13H2,1-4H3,(H2,22,23,27)
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n/an/a 37n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neurons assessed as inhibition of capsaicin-induced [45]Ca2+ uptake


Bioorg Med Chem 17: 8149-60 (2009)


Article DOI: 10.1016/j.bmc.2009.10.043
BindingDB Entry DOI: 10.7270/Q2NV9JBN
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50344768
PNG
((R)-4-(3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-...)
Show SMILES N[C@@H](CC(=O)N1CCN(Cc2ccc(cc2)[N+]([O-])=O)C(=O)C1)Cc1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C21H21F3N4O4/c22-17-10-19(24)18(23)8-14(17)7-15(25)9-20(29)27-6-5-26(21(30)12-27)11-13-1-3-16(4-2-13)28(31)32/h1-4,8,10,15H,5-7,9,11-12,25H2/t15-/m1/s1
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n/an/a 38.5n/an/an/an/an/an/a



Dong-A Pharm. Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DPP-4 assessed as H-Gly-Pro-AMC cleavage after 1 hr by fluorescence assay


Bioorg Med Chem Lett 21: 3809-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.029
BindingDB Entry DOI: 10.7270/Q2XS5VQK
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50344772
PNG
((R)-4-(3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-...)
Show SMILES CCc1ccc(CN2CCN(CC2=O)C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1 |r|
Show InChI InChI=1S/C23H26F3N3O2/c1-2-15-3-5-16(6-4-15)13-28-7-8-29(14-23(28)31)22(30)11-18(27)9-17-10-20(25)21(26)12-19(17)24/h3-6,10,12,18H,2,7-9,11,13-14,27H2,1H3/t18-/m1/s1
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n/an/a 38.9n/an/an/an/an/an/a



Dong-A Pharm. Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DPP-4 assessed as H-Gly-Pro-AMC cleavage after 1 hr by fluorescence assay


Bioorg Med Chem Lett 21: 3809-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.029
BindingDB Entry DOI: 10.7270/Q2XS5VQK
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus (rat))
BDBM50304752
PNG
(3-(4-tert-Butylphenyl)-N-[3-fluoro-4-(methylsulfon...)
Show SMILES CC(C)(C)c1ccc(CCC(=S)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1
Show InChI InChI=1S/C21H27FN2O2S2/c1-21(2,3)17-9-5-15(6-10-17)8-12-20(27)23-14-16-7-11-19(18(22)13-16)24-28(4,25)26/h5-7,9-11,13,24H,8,12,14H2,1-4H3,(H,23,27)
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n/an/a 40n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neurons assessed as inhibition of capsaicin-induced [45]Ca2+ uptake


Bioorg Med Chem 17: 8149-60 (2009)


Article DOI: 10.1016/j.bmc.2009.10.043
BindingDB Entry DOI: 10.7270/Q2NV9JBN
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50344765
PNG
((R)-1-((1H-benzo[d][1,2,3]triazol-1-yl)methyl)-4-(...)
Show SMILES N[C@@H](CC(=O)N1CCN(Cn2nnc3ccccc23)C(=O)C1)Cc1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C21H21F3N6O2/c22-15-10-17(24)16(23)8-13(15)7-14(25)9-20(31)28-5-6-29(21(32)11-28)12-30-19-4-2-1-3-18(19)26-27-30/h1-4,8,10,14H,5-7,9,11-12,25H2/t14-/m1/s1
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n/an/a 42.7n/an/an/an/an/an/a



Dong-A Pharm. Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DPP-4 assessed as H-Gly-Pro-AMC cleavage after 1 hr by fluorescence assay


Bioorg Med Chem Lett 21: 3809-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.029
BindingDB Entry DOI: 10.7270/Q2XS5VQK
More data for this
Ligand-Target Pair
Androgen Receptor


(Chlorocebus sabaeus (Green monkey) (Cercopithecus ...)
BDBM354714
PNG
(Preparation of ethyl(S)-3-((3-chloro-4-nitrophenyl...)
PDB

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n/an/a 43.6n/an/an/an/an/an/a



DONG-A ST CO., LTD.

US Patent




US Patent US9809583 (2017)


BindingDB Entry DOI: 10.7270/Q2C82CGC
More data for this
Ligand-Target Pair
Androgen Receptor


(Chlorocebus sabaeus (Green monkey) (Cercopithecus ...)
BDBM354710
PNG
(Preparation of 4-((2R,5S)-5-((R)-2,2,2-trifluoro-1...)
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US Patent
n/an/a 44.3n/an/an/an/an/an/a



DONG-A ST CO., LTD.

US Patent




US Patent US9809583 (2017)


BindingDB Entry DOI: 10.7270/Q2C82CGC
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50344764
PNG
((R)-4-(3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-...)
Show SMILES N[C@@H](CC(=O)N1CCN(Cc2ccc(cc2)-c2ccccc2)C(=O)C1)Cc1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C27H26F3N3O2/c28-23-15-25(30)24(29)13-21(23)12-22(31)14-26(34)33-11-10-32(27(35)17-33)16-18-6-8-20(9-7-18)19-4-2-1-3-5-19/h1-9,13,15,22H,10-12,14,16-17,31H2/t22-/m1/s1
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n/an/a 44.8n/an/an/an/an/an/a



Dong-A Pharm. Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DPP-4 assessed as H-Gly-Pro-AMC cleavage after 1 hr by fluorescence assay


Bioorg Med Chem Lett 21: 3809-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.029
BindingDB Entry DOI: 10.7270/Q2XS5VQK
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50344770
PNG
((R)-2-((4-(3-amino-4-(2,4,5-trifluorophenyl)butano...)
Show SMILES N[C@@H](CC(=O)N1CCN(Cc2ccccc2C#N)C(=O)C1)Cc1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C22H21F3N4O2/c23-18-10-20(25)19(24)8-16(18)7-17(27)9-21(30)29-6-5-28(22(31)13-29)12-15-4-2-1-3-14(15)11-26/h1-4,8,10,17H,5-7,9,12-13,27H2/t17-/m1/s1
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n/an/a 48.9n/an/an/an/an/an/a



Dong-A Pharm. Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DPP-4 assessed as H-Gly-Pro-AMC cleavage after 1 hr by fluorescence assay


Bioorg Med Chem Lett 21: 3809-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.029
BindingDB Entry DOI: 10.7270/Q2XS5VQK
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50344771
PNG
((R)-4-(3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-...)
Show SMILES N[C@@H](CC(=O)N1CCN(Cc2ccccc2C(F)(F)F)C(=O)C1)Cc1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C22H21F6N3O2/c23-17-10-19(25)18(24)8-14(17)7-15(29)9-20(32)31-6-5-30(21(33)12-31)11-13-3-1-2-4-16(13)22(26,27)28/h1-4,8,10,15H,5-7,9,11-12,29H2/t15-/m1/s1
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n/an/a 50.7n/an/an/an/an/an/a



Dong-A Pharm. Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DPP-4 assessed as H-Gly-Pro-AMC cleavage after 1 hr by fluorescence assay


Bioorg Med Chem Lett 21: 3809-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.029
BindingDB Entry DOI: 10.7270/Q2XS5VQK
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50344767
PNG
((R)-4-(3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-...)
Show SMILES N[C@@H](CC(=O)N1CCN(Cc2ccccc2)C(=O)C1)Cc1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C21H22F3N3O2/c22-17-11-19(24)18(23)9-15(17)8-16(25)10-20(28)27-7-6-26(21(29)13-27)12-14-4-2-1-3-5-14/h1-5,9,11,16H,6-8,10,12-13,25H2/t16-/m1/s1
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n/an/a 54.1n/an/an/an/an/an/a



Dong-A Pharm. Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DPP-4 assessed as H-Gly-Pro-AMC cleavage after 1 hr by fluorescence assay


Bioorg Med Chem Lett 21: 3809-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.029
BindingDB Entry DOI: 10.7270/Q2XS5VQK
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus (rat))
BDBM50304761
PNG
(3-(4-tert-Butylphenyl)-N-[3-cyano-4-(methylsulfona...)
Show SMILES CC(C)(C)c1ccc(CCC(=S)NCc2ccc(NS(C)(=O)=O)c(c2)C#N)cc1
Show InChI InChI=1S/C22H27N3O2S2/c1-22(2,3)19-9-5-16(6-10-19)8-12-21(28)24-15-17-7-11-20(18(13-17)14-23)25-29(4,26)27/h5-7,9-11,13,25H,8,12,15H2,1-4H3,(H,24,28)
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n/an/a 55n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neurons assessed as inhibition of capsaicin-induced [45]Ca2+ uptake


Bioorg Med Chem 17: 8149-60 (2009)


Article DOI: 10.1016/j.bmc.2009.10.043
BindingDB Entry DOI: 10.7270/Q2NV9JBN
More data for this
Ligand-Target Pair
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