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PDB code 1RWQ

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 hits Enzyme Inhibition Constant Data   
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
Dipeptidyl peptidase 4 (DPP4)

  (728/728 = 100%)
(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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Article
PubMed
n/an/a 0.100n/an/an/an/an/an/a



Graduate University of the Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4 (DPP4)

  (728/728 = 100%)
(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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Article
PubMed
n/an/a 0.100n/an/an/an/a7.522



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...


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

Similar Ligands in BindingDB*

Found 10 hits Enzyme Inhibition Constant Data.   
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
Dipeptidyl peptidase 4 (DPP4)

  (728/728 = 100%)
(Homo sapiens (human))
BDBM11578
PNG
(5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-phenylpyr...)
Show SMILES NCc1c(N)nc(nc1-c1ccc(Cl)cc1Cl)-c1ccccc1
Show InChI InChI=1S/C17H14Cl2N4/c18-11-6-7-12(14(19)8-11)15-13(9-20)16(21)23-17(22-15)10-4-2-1-3-5-10/h1-8H,9,20H2,(H2,21,22,23)
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Article
PubMed
n/an/a 10n/an/an/an/an/an/a



Graduate University of the Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Citation and Details
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)

  (728/728 = 100%)
(Homo sapiens (human))
BDBM11578
PNG
(5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-phenylpyr...)
Show SMILES NCc1c(N)nc(nc1-c1ccc(Cl)cc1Cl)-c1ccccc1
Show InChI InChI=1S/C17H14Cl2N4/c18-11-6-7-12(14(19)8-11)15-13(9-20)16(21)23-17(22-15)10-4-2-1-3-5-10/h1-8H,9,20H2,(H2,21,22,23)
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Article
PubMed
n/an/a 10n/an/an/an/a7.522



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...


Citation and Details
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)

  (728/728 = 100%)
(Homo sapiens (human))
BDBM11586
PNG
(1c-para-OMe | 5-(aminomethyl)-6-(2,4-dichloropheny...)
Show SMILES COc1ccc(cc1)-c1nc(N)c(CN)c(n1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C18H16Cl2N4O/c1-25-12-5-2-10(3-6-12)18-23-16(14(9-21)17(22)24-18)13-7-4-11(19)8-15(13)20/h2-8H,9,21H2,1H3,(H2,22,23,24)
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Article
PubMed
n/an/a 100n/an/an/an/a7.522



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...


Citation and Details
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)

  (728/728 = 100%)
(Homo sapiens (human))
BDBM11585
PNG
(1c-meta-OMe | 5-(aminomethyl)-6-(2,4-dichloropheny...)
Show SMILES COc1cccc(c1)-c1nc(N)c(CN)c(n1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C18H16Cl2N4O/c1-25-12-4-2-3-10(7-12)18-23-16(14(9-21)17(22)24-18)13-6-5-11(19)8-15(13)20/h2-8H,9,21H2,1H3,(H2,22,23,24)
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Article
PubMed
n/an/a 340n/an/an/an/a7.522



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...


Citation and Details
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)

  (728/728 = 100%)
(Homo sapiens (human))
BDBM11584
PNG
(1c-ortho-OMe | 5-(aminomethyl)-6-(2,4-dichlorophen...)
Show SMILES COc1ccccc1-c1nc(N)c(CN)c(n1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C18H16Cl2N4O/c1-25-15-5-3-2-4-12(15)18-23-16(13(9-21)17(22)24-18)11-7-6-10(19)8-14(11)20/h2-8H,9,21H2,1H3,(H2,22,23,24)
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Article
PubMed
n/an/a 350n/an/an/an/a7.522



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...


Citation and Details
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)

  (728/728 = 100%)
(Homo sapiens (human))
BDBM11568
PNG
(1b-para-Cl | 5-(aminomethyl)-6-(4-chlorophenyl)-2-...)
Show SMILES NCc1c(N)nc(nc1-c1ccc(Cl)cc1)-c1ccccc1
Show InChI InChI=1S/C17H15ClN4/c18-13-8-6-11(7-9-13)15-14(10-19)16(20)22-17(21-15)12-4-2-1-3-5-12/h1-9H,10,19H2,(H2,20,21,22)
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PubMed
n/an/a 1.40E+3n/an/an/an/an/an/a



Graduate University of the Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Citation and Details
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)

  (728/728 = 100%)
(Homo sapiens (human))
BDBM11568
PNG
(1b-para-Cl | 5-(aminomethyl)-6-(4-chlorophenyl)-2-...)
Show SMILES NCc1c(N)nc(nc1-c1ccc(Cl)cc1)-c1ccccc1
Show InChI InChI=1S/C17H15ClN4/c18-13-8-6-11(7-9-13)15-14(10-19)16(20)22-17(21-15)12-4-2-1-3-5-12/h1-9H,10,19H2,(H2,20,21,22)
PDB
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Article
PubMed
n/an/a 1.40E+3n/an/an/an/a7.522



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...


Citation and Details
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)

  (728/728 = 100%)
(Homo sapiens (human))
BDBM11566
PNG
(1b-ortho-Cl | 5-(aminomethyl)-6-(2-chlorophenyl)-2...)
Show SMILES NCc1c(N)nc(nc1-c1ccccc1Cl)-c1ccccc1
Show InChI InChI=1S/C17H15ClN4/c18-14-9-5-4-8-12(14)15-13(10-19)16(20)22-17(21-15)11-6-2-1-3-7-11/h1-9H,10,19H2,(H2,20,21,22)
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Article
PubMed
n/an/a 2.50E+3n/an/an/an/a7.522



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...


Citation and Details
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)

  (728/728 = 100%)
(Homo sapiens (human))
BDBM11562
PNG
(5-(aminomethyl)-2,6-diphenylpyrimidin-4-amine | Am...)
Show SMILES NCc1c(N)nc(nc1-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C17H16N4/c18-11-14-15(12-7-3-1-4-8-12)20-17(21-16(14)19)13-9-5-2-6-10-13/h1-10H,11,18H2,(H2,19,20,21)
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Article
PubMed
n/an/a 4.20E+4n/an/an/an/an/an/a



Graduate University of the Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Citation and Details
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)

  (728/728 = 100%)
(Homo sapiens (human))
BDBM11562
PNG
(5-(aminomethyl)-2,6-diphenylpyrimidin-4-amine | Am...)
Show SMILES NCc1c(N)nc(nc1-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C17H16N4/c18-11-14-15(12-7-3-1-4-8-12)20-17(21-16(14)19)13-9-5-2-6-10-13/h1-10H,11,18H2,(H2,19,20,21)
PDB
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Article
PubMed
n/an/a 4.20E+4n/an/an/an/a7.522



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...


Citation and Details
More data for this
Ligand-Target Pair

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output