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Compile Data Set for Download or QSAR

Found 1412 hits with Last Name = 'beno' and Initial = 'd'   
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
Glucocorticoid receptor


(RAT)		BDBM86689
PNG
(CAS_84371-65-3 | NSC_55245 | RU-486)
Show SMILES CC#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(CC12C)c1ccc(cc1)N(C)C |c:18,t:11|
Show InChI InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3
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 0.100n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by PDSP Ki Database




J Pharmacol Exp Ther 314: 191-200 (2005)


Article DOI: 10.1124/jpet.104.081257
BindingDB Entry DOI: 10.7270/Q2FT8J68
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Glucocorticoid receptor


(RAT)		BDBM86690
PNG
(A 348441 | A-348441)
Show SMILES CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c1ccc(cc1)N(C)CCO[C@H]1CCC2C(C1)C[C@@H](O)C1C3CCC(C(C)CCC(O)=O)C3[C@@H](O)CC21 |r,c:18,t:11|
Show InChI InChI=1S/C52H71NO7/c1-5-21-52(59)22-20-44-40-14-9-32-25-35(54)12-15-39(32)48(40)43(29-51(44,52)3)31-7-10-34(11-8-31)53(4)23-24-60-36-13-16-38-33(26-36)27-45(55)50-41-18-17-37(30(2)6-19-47(57)58)49(41)46(56)28-42(38)50/h7-8,10-11,25,30,33,36-38,40-46,49-50,55-56,59H,6,9,12-20,22-24,26-29H2,1-4H3,(H,57,58)/t30?,33?,36-,37?,38?,40-,41?,42?,43+,44-,45+,46-,49?,50?,51-,52-/m0/s1
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 0.270n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by PDSP Ki Database




J Pharmacol Exp Ther 314: 191-200 (2005)


Article DOI: 10.1124/jpet.104.081257
BindingDB Entry DOI: 10.7270/Q2FT8J68
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(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 |r|
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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 0.410n/an/an/an/an/an/an/an/a



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...

J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(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 |r|
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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 0.450n/an/an/an/an/an/an/an/a



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...

J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM11087
PNG
((2S)-1-{[(2S,5R)-5-(2-chloro-4-cyanophenoxymethyl)...)
Show SMILES Clc1cc(ccc1OC[C@H]1CC[C@H](N1)C(=O)N1CCC[C@H]1C#N)C#N |r|
Show InChI InChI=1S/C18H19ClN4O2/c19-15-8-12(9-20)3-6-17(15)25-11-13-4-5-16(22-13)18(24)23-7-1-2-14(23)10-21/h3,6,8,13-14,16,22H,1-2,4-5,7,11H2/t13-,14+,16+/m1/s1
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 0.600n/an/an/an/an/an/an/an/a



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...

J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM11110
PNG
((2S)-1-{[(2S,5R)-5-(2,4-dichloro-5-nitrophenoxymet...)
Show SMILES [O-][N+](=O)c1cc(OC[C@H]2CC[C@H](N2)C(=O)N2CCC[C@H]2C#N)c(Cl)cc1Cl |r|
Show InChI InChI=1S/C17H18Cl2N4O4/c18-12-6-13(19)16(7-15(12)23(25)26)27-9-10-3-4-14(21-10)17(24)22-5-1-2-11(22)8-20/h6-7,10-11,14,21H,1-5,9H2/t10-,11+,14+/m1/s1
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 0.630n/an/an/an/an/an/an/an/a



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...

J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Membrane-associated progesterone receptor component 1


(RAT)		BDBM86689
PNG
(CAS_84371-65-3 | NSC_55245 | RU-486)
Show SMILES CC#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(CC12C)c1ccc(cc1)N(C)C |c:18,t:11|
Show InChI InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3
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 0.640n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by PDSP Ki Database




J Pharmacol Exp Ther 314: 191-200 (2005)


Article DOI: 10.1124/jpet.104.081257
BindingDB Entry DOI: 10.7270/Q2FT8J68
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))		BDBM86689
PNG
(CAS_84371-65-3 | NSC_55245 | RU-486)
Show SMILES CC#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(CC12C)c1ccc(cc1)N(C)C |c:18,t:11|
Show InChI InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3
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 0.650n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by PDSP Ki Database




J Pharmacol Exp Ther 314: 191-200 (2005)


Article DOI: 10.1124/jpet.104.081257
BindingDB Entry DOI: 10.7270/Q2FT8J68
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM11101
PNG
(2-cyanopyrrolidine 21ah | 3-bromo-4-{[(2R,5S)-5-{[...)
Show SMILES OC(=O)c1ccc(OC[C@H]2CC[C@H](N2)C(=O)N2CCC[C@H]2C#N)c(Br)c1 |r|
Show InChI InChI=1S/C18H20BrN3O4/c19-14-8-11(18(24)25)3-6-16(14)26-10-12-4-5-15(21-12)17(23)22-7-1-2-13(22)9-20/h3,6,8,12-13,15,21H,1-2,4-5,7,10H2,(H,24,25)/t12-,13+,15+/m1/s1
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 0.660n/an/an/an/an/an/an/an/a



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...

J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM11112
PNG
(2-cyanopyrrolidine 21as | N-(4-chloro-3-{[(2R,5S)-...)
Show SMILES Clc1ccc(NC(=O)c2ccn[nH]2)cc1OC[C@H]1CC[C@H](N1)C(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C21H23ClN6O3/c22-16-5-3-13(26-20(29)17-7-8-24-27-17)10-19(16)31-12-14-4-6-18(25-14)21(30)28-9-1-2-15(28)11-23/h3,5,7-8,10,14-15,18,25H,1-2,4,6,9,12H2,(H,24,27)(H,26,29)/t14-,15+,18+/m1/s1
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 0.660n/an/an/an/an/an/an/an/a



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...

J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM11104
PNG
(2-cyanopyrrolidine 21ak | 6-chloro-5-{[(2R,5S)-5-{...)
Show SMILES OC(=O)c1cnc(Cl)c(OC[C@H]2CC[C@H](N2)C(=O)N2CCC[C@H]2C#N)c1 |r|
Show InChI InChI=1S/C17H19ClN4O4/c18-15-14(6-10(8-20-15)17(24)25)26-9-11-3-4-13(21-11)16(23)22-5-1-2-12(22)7-19/h6,8,11-13,21H,1-5,9H2,(H,24,25)/t11-,12+,13+/m1/s1
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 0.680n/an/an/an/an/an/an/an/a



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...

J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM11107
PNG
((2S)-1-{[(2S,5R)-5-(2-bromo-4-methanesulfonylpheno...)
Show SMILES CS(=O)(=O)c1ccc(OC[C@H]2CC[C@H](N2)C(=O)N2CCC[C@H]2C#N)c(Br)c1 |r|
Show InChI InChI=1S/C18H22BrN3O4S/c1-27(24,25)14-5-7-17(15(19)9-14)26-11-12-4-6-16(21-12)18(23)22-8-2-3-13(22)10-20/h5,7,9,12-13,16,21H,2-4,6,8,11H2,1H3/t12-,13+,16+/m1/s1
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 0.680n/an/an/an/an/an/an/an/a



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...

J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM11090
PNG
((2S)-1-{[(2S,5R)-5-{[(2-chloropyridin-3-yl)oxy]met...)
Show SMILES Clc1ncccc1OC[C@H]1CC[C@H](N1)C(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C16H19ClN4O2/c17-15-14(4-1-7-19-15)23-10-11-5-6-13(20-11)16(22)21-8-2-3-12(21)9-18/h1,4,7,11-13,20H,2-3,5-6,8,10H2/t11-,12+,13+/m1/s1
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 0.720n/an/an/an/an/an/an/an/a



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...

J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM11111
PNG
(2-cyanopyrrolidine 21ar | N-(3-bromo-4-{[(2R,5S)-5...)
Show SMILES Brc1cc(NS(=O)(=O)c2ccccc2)ccc1OC[C@H]1CC[C@H](N1)C(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C23H25BrN4O4S/c24-20-13-16(27-33(30,31)19-6-2-1-3-7-19)9-11-22(20)32-15-17-8-10-21(26-17)23(29)28-12-4-5-18(28)14-25/h1-3,6-7,9,11,13,17-18,21,26-27H,4-5,8,10,12,15H2/t17-,18+,21+/m1/s1
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 0.730n/an/an/an/an/an/an/an/a



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...

J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Membrane-associated progesterone receptor component 1


(RAT)		BDBM86690
PNG
(A 348441 | A-348441)
Show SMILES CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c1ccc(cc1)N(C)CCO[C@H]1CCC2C(C1)C[C@@H](O)C1C3CCC(C(C)CCC(O)=O)C3[C@@H](O)CC21 |r,c:18,t:11|
Show InChI InChI=1S/C52H71NO7/c1-5-21-52(59)22-20-44-40-14-9-32-25-35(54)12-15-39(32)48(40)43(29-51(44,52)3)31-7-10-34(11-8-31)53(4)23-24-60-36-13-16-38-33(26-36)27-45(55)50-41-18-17-37(30(2)6-19-47(57)58)49(41)46(56)28-42(38)50/h7-8,10-11,25,30,33,36-38,40-46,49-50,55-56,59H,6,9,12-20,22-24,26-29H2,1-4H3,(H,57,58)/t30?,33?,36-,37?,38?,40-,41?,42?,43+,44-,45+,46-,49?,50?,51-,52-/m0/s1
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 0.810n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by PDSP Ki Database




J Pharmacol Exp Ther 314: 191-200 (2005)


Article DOI: 10.1124/jpet.104.081257
BindingDB Entry DOI: 10.7270/Q2FT8J68
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM11100
PNG
(2-cyanopyrrolidine 21ag | 4-chloro-3-{[(2R,5S)-5-{...)
Show SMILES OC(=O)c1ccc(Cl)c(OC[C@H]2CC[C@H](N2)C(=O)N2CCC[C@H]2C#N)c1 |r|
Show InChI InChI=1S/C18H20ClN3O4/c19-14-5-3-11(18(24)25)8-16(14)26-10-12-4-6-15(21-12)17(23)22-7-1-2-13(22)9-20/h3,5,8,12-13,15,21H,1-2,4,6-7,10H2,(H,24,25)/t12-,13+,15+/m1/s1
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 0.820n/an/an/an/an/an/an/an/a



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...

J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM11085
PNG
((2S)-1-{[(2S,5R)-5-(2-chlorophenoxymethyl)pyrrolid...)
Show SMILES Clc1ccccc1OC[C@H]1CC[C@H](N1)C(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C17H20ClN3O2/c18-14-5-1-2-6-16(14)23-11-12-7-8-15(20-12)17(22)21-9-3-4-13(21)10-19/h1-2,5-6,12-13,15,20H,3-4,7-9,11H2/t12-,13+,15+/m1/s1
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 0.850n/an/an/an/an/an/an/an/a



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...

J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM11098
PNG
(2-cyanopyrrolidine 21ae | 3-chloro-4-{[(2R,5S)-5-{...)
Show SMILES OC(=O)c1ccc(OC[C@H]2CC[C@H](N2)C(=O)N2CCC[C@H]2C#N)c(Cl)c1 |r|
Show InChI InChI=1S/C18H20ClN3O4/c19-14-8-11(18(24)25)3-6-16(14)26-10-12-4-5-15(21-12)17(23)22-7-1-2-13(22)9-20/h3,6,8,12-13,15,21H,1-2,4-5,7,10H2,(H,24,25)/t12-,13+,15+/m1/s1
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 0.930n/an/an/an/an/an/an/an/a



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...

J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM12648
PNG
((2S,5R)-5-Ethynyl-1-{N-(4-methyl-1-(4-carboxy-pyri...)
Show SMILES CC1(CCN(CC1)c1cc(ccn1)C(O)=O)NCC(=O)N1[C@H](CC[C@H]1C#N)C#C |r|
Show InChI InChI=1S/C21H25N5O3/c1-3-16-4-5-17(13-22)26(16)19(27)14-24-21(2)7-10-25(11-8-21)18-12-15(20(28)29)6-9-23-18/h1,6,9,12,16-17,24H,4-5,7-8,10-11,14H2,2H3,(H,28,29)/t16-,17-/m0/s1
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 1n/an/an/an/an/an/an/an/a



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...

J Med Chem 49: 6416-20 (2006)


Article DOI: 10.1021/jm060777o
BindingDB Entry DOI: 10.7270/Q2M043M1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM11644
PNG
((2S)-1-[(2S)-2-amino-2-cyclopentylacetyl]pyrrolidi...)
Show SMILES N[C@@H](C1CCCC1)C(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C12H19N3O/c13-8-10-6-3-7-15(10)12(16)11(14)9-4-1-2-5-9/h9-11H,1-7,14H2/t10-,11-/m0/s1
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 1 -50.9n/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...

J Med Chem 49: 6416-20 (2006)


Article DOI: 10.1021/jm060777o
BindingDB Entry DOI: 10.7270/Q2M043M1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM11102
PNG
(2-cyanopyrrolidine 21ai | 4-bromo-3-{[(2R,5S)-5-{[...)
Show SMILES OC(=O)c1ccc(Br)c(OC[C@H]2CC[C@H](N2)C(=O)N2CCC[C@H]2C#N)c1 |r|
Show InChI InChI=1S/C18H20BrN3O4/c19-14-5-3-11(18(24)25)8-16(14)26-10-12-4-6-15(21-12)17(23)22-7-1-2-13(22)9-20/h3,5,8,12-13,15,21H,1-2,4,6-7,10H2,(H,24,25)/t12-,13+,15+/m1/s1
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 1n/an/an/an/an/an/an/an/a



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...

J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM11105
PNG
(2-cyanopyrrolidine 21al | 5-carboxy-2-chloro-3-{[(...)
Show SMILES OC(=O)c1cc(OC[C@H]2CC[C@H](N2)C(=O)N2CCC[C@H]2C#N)c(Cl)[n+]([O-])c1 |r|
Show InChI InChI=1S/C17H19ClN4O5/c18-15-14(6-10(17(24)25)8-22(15)26)27-9-11-3-4-13(20-11)16(23)21-5-1-2-12(21)7-19/h6,8,11-13,20H,1-5,9H2,(H,24,25)/t11-,12+,13+/m1/s1
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 1.10n/an/an/an/an/an/an/an/a



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...

J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM12647
PNG
((2S,5R)-5-ethynyl-1-(N-(4-methyl-1-(5-carboxy-pyri...)
Show SMILES CC1(CCN(CC1)c1ccc(cn1)C(O)=O)NCC(=O)N1[C@H](CC[C@H]1C#N)C#C |r|
Show InChI InChI=1S/C21H25N5O3/c1-3-16-5-6-17(12-22)26(16)19(27)14-24-21(2)8-10-25(11-9-21)18-7-4-15(13-23-18)20(28)29/h1,4,7,13,16-17,24H,5-6,8-11,14H2,2H3,(H,28,29)/t16-,17-/m0/s1
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 1.30n/an/an/an/an/an/an/an/a



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...

J Med Chem 49: 6416-20 (2006)


Article DOI: 10.1021/jm060777o
BindingDB Entry DOI: 10.7270/Q2M043M1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM12656
PNG
(((4R,5S)-5-Amino-4-(2,4,5-trifluorophenyl)cyclohex...)
Show SMILES [NH3+][C@H]1CC(=CC[C@@H]1c1cc(F)c(F)cc1F)C(=O)N1CCn2c(C1)nnc2C(F)(F)F |r,c:3|
Show InChI InChI=1S/C19H17F6N5O/c20-12-7-14(22)13(21)6-11(12)10-2-1-9(5-15(10)26)17(31)29-3-4-30-16(8-29)27-28-18(30)19(23,24)25/h1,6-7,10,15H,2-5,8,26H2/p+1/t10-,15+/m1/s1
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 1.30 -50.2n/an/an/an/an/a7.522



Abbott Laboratories



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

J Med Chem 49: 6439-42 (2006)


Article DOI: 10.1021/jm060955d
BindingDB Entry DOI: 10.7270/Q2G73BXR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM11106
PNG
((2S)-1-{[(2S,5R)-5-(2-chloro-4-methanesulfonylphen...)
Show SMILES CS(=O)(=O)c1ccc(OC[C@H]2CC[C@H](N2)C(=O)N2CCC[C@H]2C#N)c(Cl)c1 |r|
Show InChI InChI=1S/C18H22ClN3O4S/c1-27(24,25)14-5-7-17(15(19)9-14)26-11-12-4-6-16(21-12)18(23)22-8-2-3-13(22)10-20/h5,7,9,12-13,16,21H,2-4,6,8,11H2,1H3/t12-,13+,16+/m1/s1
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 1.40n/an/an/an/an/an/an/an/a



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...

J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM11109
PNG
(2-cyanopyrrolidine 21ap | 4-{[(2R,5S)-5-{[(2S)-2-c...)
Show SMILES OC(=O)c1ccc(OC[C@H]2CC[C@H](N2)C(=O)N2CCC[C@H]2C#N)c2ccccc12 |r|
Show InChI InChI=1S/C22H23N3O4/c23-12-15-4-3-11-25(15)21(26)19-9-7-14(24-19)13-29-20-10-8-18(22(27)28)16-5-1-2-6-17(16)20/h1-2,5-6,8,10,14-15,19,24H,3-4,7,9,11,13H2,(H,27,28)/t14-,15+,19+/m1/s1
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 1.5n/an/an/an/an/an/an/an/a



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...

J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM11099
PNG
(2-cyanopyrrolidine 21af | 4-{[(2R,5S)-5-{[(2S)-2-c...)
Show SMILES COc1cc(ccc1OC[C@H]1CC[C@H](N1)C(=O)N1CCC[C@H]1C#N)C(O)=O |r|
Show InChI InChI=1S/C19H23N3O5/c1-26-17-9-12(19(24)25)4-7-16(17)27-11-13-5-6-15(21-13)18(23)22-8-2-3-14(22)10-20/h4,7,9,13-15,21H,2-3,5-6,8,11H2,1H3,(H,24,25)/t13-,14+,15+/m1/s1
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 1.60n/an/an/an/an/an/an/an/a



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...

J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM15523
PNG
((3R, 4R)-1-(6-(3, 3-Difluoropyrrolidin-1-yl)pyrimi...)
Show SMILES N[C@H]1CN(CC[C@@H]1c1cc(F)c(F)cc1F)c1cc(ncn1)N1CCC(F)(F)C1 |r|
Show InChI InChI=1S/C19H20F5N5/c20-13-6-15(22)14(21)5-12(13)11-1-3-28(8-16(11)25)17-7-18(27-10-26-17)29-4-2-19(23,24)9-29/h5-7,10-11,16H,1-4,8-9,25H2/t11-,16+/m1/s1
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 1.60n/an/an/an/an/an/an/an/a



Abbott Laboratories



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

J Med Chem 50: 1983-7 (2007)


Article DOI: 10.1021/jm061436d
BindingDB Entry DOI: 10.7270/Q2VQ30XV
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM11088
PNG
((2S)-1-{[(2S,5R)-5-(2,4-dichlorophenoxymethyl)pyrr...)
Show SMILES Clc1ccc(OC[C@H]2CC[C@H](N2)C(=O)N2CCC[C@H]2C#N)c(Cl)c1 |r|
Show InChI InChI=1S/C17H19Cl2N3O2/c18-11-3-6-16(14(19)8-11)24-10-12-4-5-15(21-12)17(23)22-7-1-2-13(22)9-20/h3,6,8,12-13,15,21H,1-2,4-5,7,10H2/t12-,13+,15+/m1/s1
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 1.60n/an/an/an/an/an/an/an/a



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...

J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM15494
PNG
(3-{6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyr...)
Show SMILES N[C@H]1CN(C[C@@H]1c1cc(F)c(F)cc1F)c1cc(ncn1)-c1cccc(c1)C(O)=O |r|
Show InChI InChI=1S/C21H17F3N4O2/c22-15-6-17(24)16(23)5-13(15)14-8-28(9-18(14)25)20-7-19(26-10-27-20)11-2-1-3-12(4-11)21(29)30/h1-7,10,14,18H,8-9,25H2,(H,29,30)/t14-,18+/m1/s1
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 1.80n/an/an/an/an/an/an/an/a



Abbott Laboratories



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

Bioorg Med Chem Lett 17: 2005-12 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.026
BindingDB Entry DOI: 10.7270/Q20G3HCQ
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Mus musculus (mouse))		BDBM50202094
PNG
(CHEMBL375341 | N-(5-hydroxy-adamantan-2-yl)-2-(3-t...)
Show SMILES O[C@@]12CC3CC(C1)[C@H](NC(=O)CN1CC[C@@H](C1)C(F)(F)F)C(C3)C2 |r,wU:7.8,wD:1.0,15.18,TLB:4:3:23:6.5.7,4:5:2.3.22:23,THB:7:5:2:22.21.23,7:21:2:6.4.5,8:7:2.3.22:23,(11.97,-27.52,;13.48,-28.24,;12.23,-29.46,;13.75,-29.11,;15.13,-29.73,;16.2,-28.5,;14.79,-28.79,;16.28,-26.98,;17.6,-26.18,;18.94,-26.93,;18.97,-28.47,;20.23,-26.07,;21.58,-26.81,;22.97,-26.15,;24.03,-27.27,;23.29,-28.62,;21.78,-28.33,;23.95,-30.01,;24.71,-31.34,;22.59,-30.72,;25.32,-29.31,;14.91,-26.34,;13.82,-27.52,;13.54,-26.75,)|
Show InChI InChI=1S/C17H25F3N2O2/c18-17(19,20)13-1-2-22(8-13)9-14(23)21-15-11-3-10-4-12(15)7-16(24,5-10)6-11/h10-13,15,24H,1-9H2,(H,21,23)/t10?,11?,12?,13-,15-,16-/m0/s1
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 2n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse 11beta-HSD1 expressed in E. coli by SPA

J Med Chem 50: 149-64 (2007)


Article DOI: 10.1021/jm0609364
BindingDB Entry DOI: 10.7270/Q2Z60NQN
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM11097
PNG
(2-cyanopyrrolidine 21ad | 4-{[(2R,5S)-5-{[(2S)-2-c...)
Show SMILES CC(C)c1cc(ccc1OC[C@H]1CC[C@H](N1)C(=O)N1CCC[C@H]1C#N)C(O)=O |r|
Show InChI InChI=1S/C21H27N3O4/c1-13(2)17-10-14(21(26)27)5-8-19(17)28-12-15-6-7-18(23-15)20(25)24-9-3-4-16(24)11-22/h5,8,10,13,15-16,18,23H,3-4,6-7,9,12H2,1-2H3,(H,26,27)/t15-,16+,18+/m1/s1
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 2n/an/an/an/an/an/an/an/a



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...

J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM15500
PNG
((3R,4S)-1-[4-(3-methanesulfonylphenyl)-1,3,5-triaz...)
Show SMILES CS(=O)(=O)c1cccc(c1)-c1ncnc(n1)N1C[C@H](N)[C@H](C1)c1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C20H18F3N5O2S/c1-31(29,30)12-4-2-3-11(5-12)19-25-10-26-20(27-19)28-8-14(18(24)9-28)13-6-16(22)17(23)7-15(13)21/h2-7,10,14,18H,8-9,24H2,1H3/t14-,18+/m1/s1
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 2.10n/an/an/an/an/an/an/an/a



Abbott Laboratories



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

Bioorg Med Chem Lett 17: 2005-12 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.026
BindingDB Entry DOI: 10.7270/Q20G3HCQ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM15520
PNG
((3R, 4R)-1-(6-(pyrrolidin-1-yl)pyrimidin-4-yl)-4-(...)
Show SMILES N[C@H]1CN(CC[C@@H]1c1cc(F)c(F)cc1F)c1cc(ncn1)N1CCCC1 |r|
Show InChI InChI=1S/C19H22F3N5/c20-14-8-16(22)15(21)7-13(14)12-3-6-27(10-17(12)23)19-9-18(24-11-25-19)26-4-1-2-5-26/h7-9,11-12,17H,1-6,10,23H2/t12-,17+/m1/s1
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 2.30n/an/an/an/an/an/an/an/a



Abbott Laboratories



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

J Med Chem 50: 1983-7 (2007)


Article DOI: 10.1021/jm061436d
BindingDB Entry DOI: 10.7270/Q2VQ30XV
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM15524
PNG
((3R)-1-{6-[(3R,4R)-3-amino-4-(2,4,5-trifluoropheny...)
Show SMILES N[C@H]1CN(CC[C@@H]1c1cc(F)c(F)cc1F)c1cc(ncn1)N1CC[C@@H](O)C1 |r|
Show InChI InChI=1S/C19H22F3N5O/c20-14-6-16(22)15(21)5-13(14)12-2-4-27(9-17(12)23)19-7-18(24-10-25-19)26-3-1-11(28)8-26/h5-7,10-12,17,28H,1-4,8-9,23H2/t11-,12-,17+/m1/s1
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 2.30n/an/an/an/an/an/an/an/a



Abbott Laboratories



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

J Med Chem 50: 1983-7 (2007)


Article DOI: 10.1021/jm061436d
BindingDB Entry DOI: 10.7270/Q2VQ30XV
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM11092
PNG
((2S)-1-{[(2S,5R)-5-[(naphthalen-1-yloxy)methyl]pyr...)
Show SMILES O=C([C@@H]1CC[C@H](COc2cccc3ccccc23)N1)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C21H23N3O2/c22-13-17-7-4-12-24(17)21(25)19-11-10-16(23-19)14-26-20-9-3-6-15-5-1-2-8-18(15)20/h1-3,5-6,8-9,16-17,19,23H,4,7,10-12,14H2/t16-,17+,19+/m1/s1
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 2.5n/an/an/an/an/an/an/an/a



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...

J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM11091
PNG
((2S)-1-{[(2S,5R)-5-[(2H-1,3-benzodioxol-5-yloxy)me...)
Show SMILES O=C([C@@H]1CC[C@H](COc2ccc3OCOc3c2)N1)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C18H21N3O4/c19-9-13-2-1-7-21(13)18(22)15-5-3-12(20-15)10-23-14-4-6-16-17(8-14)25-11-24-16/h4,6,8,12-13,15,20H,1-3,5,7,10-11H2/t12-,13+,15+/m1/s1
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 2.70n/an/an/an/an/an/an/an/a



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...

J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM15525
PNG
((3R, 4R)-1-(6-(2-(Trifluoromethyl)-5,6-dihydroimid...)
Show SMILES N[C@H]1CN(CC[C@@H]1c1cc(F)c(F)cc1F)c1cc(ncn1)N1CCn2cc(nc2C1)C(F)(F)F |r|
Show InChI InChI=1S/C22H21F6N7/c23-14-6-16(25)15(24)5-13(14)12-1-2-33(8-17(12)29)19-7-20(31-11-30-19)35-4-3-34-9-18(22(26,27)28)32-21(34)10-35/h5-7,9,11-12,17H,1-4,8,10,29H2/t12-,17+/m1/s1
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 3n/an/an/an/an/an/an/an/a



Abbott Laboratories



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

J Med Chem 50: 1983-7 (2007)


Article DOI: 10.1021/jm061436d
BindingDB Entry DOI: 10.7270/Q2VQ30XV
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM12646
PNG
((2S,5R)-5-ethynyl-1-(N-(4-methyl-1-(5-cyano-pyridi...)
Show SMILES CC1(CCN(CC1)c1ccc(cn1)C#N)NCC(=O)N1[C@H](CC[C@H]1C#N)C#C |r|
Show InChI InChI=1S/C21H24N6O/c1-3-17-5-6-18(13-23)27(17)20(28)15-25-21(2)8-10-26(11-9-21)19-7-4-16(12-22)14-24-19/h1,4,7,14,17-18,25H,5-6,8-11,15H2,2H3/t17-,18-/m0/s1
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 3n/an/an/an/an/an/an/an/a



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...

J Med Chem 49: 6416-20 (2006)


Article DOI: 10.1021/jm060777o
BindingDB Entry DOI: 10.7270/Q2M043M1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 9


(Homo sapiens (Human))		BDBM11644
PNG
((2S)-1-[(2S)-2-amino-2-cyclopentylacetyl]pyrrolidi...)
Show SMILES N[C@@H](C1CCCC1)C(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C12H19N3O/c13-8-10-6-3-7-15(10)12(16)11(14)9-4-1-2-5-9/h9-11H,1-7,14H2/t10-,11-/m0/s1
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 3n/an/an/an/an/an/an/an/a



Abbott Laboratories



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

J Med Chem 49: 6416-20 (2006)


Article DOI: 10.1021/jm060777o
BindingDB Entry DOI: 10.7270/Q2M043M1
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM50202094
PNG
(CHEMBL375341 | N-(5-hydroxy-adamantan-2-yl)-2-(3-t...)
Show SMILES O[C@@]12CC3CC(C1)[C@H](NC(=O)CN1CC[C@@H](C1)C(F)(F)F)C(C3)C2 |r,wU:7.8,wD:1.0,15.18,TLB:4:3:23:6.5.7,4:5:2.3.22:23,THB:7:5:2:22.21.23,7:21:2:6.4.5,8:7:2.3.22:23,(11.97,-27.52,;13.48,-28.24,;12.23,-29.46,;13.75,-29.11,;15.13,-29.73,;16.2,-28.5,;14.79,-28.79,;16.28,-26.98,;17.6,-26.18,;18.94,-26.93,;18.97,-28.47,;20.23,-26.07,;21.58,-26.81,;22.97,-26.15,;24.03,-27.27,;23.29,-28.62,;21.78,-28.33,;23.95,-30.01,;24.71,-31.34,;22.59,-30.72,;25.32,-29.31,;14.91,-26.34,;13.82,-27.52,;13.54,-26.75,)|
Show InChI InChI=1S/C17H25F3N2O2/c18-17(19,20)13-1-2-22(8-13)9-14(23)21-15-11-3-10-4-12(15)7-16(24,5-10)6-11/h10-13,15,24H,1-9H2,(H,21,23)/t10?,11?,12?,13-,15-,16-/m0/s1
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 3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 expressed in E. coli by SPA

J Med Chem 50: 149-64 (2007)


Article DOI: 10.1021/jm0609364
BindingDB Entry DOI: 10.7270/Q2Z60NQN
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Rattus norvegicus (rat))		BDBM50202094
PNG
(CHEMBL375341 | N-(5-hydroxy-adamantan-2-yl)-2-(3-t...)
Show SMILES O[C@@]12CC3CC(C1)[C@H](NC(=O)CN1CC[C@@H](C1)C(F)(F)F)C(C3)C2 |r,wU:7.8,wD:1.0,15.18,TLB:4:3:23:6.5.7,4:5:2.3.22:23,THB:7:5:2:22.21.23,7:21:2:6.4.5,8:7:2.3.22:23,(11.97,-27.52,;13.48,-28.24,;12.23,-29.46,;13.75,-29.11,;15.13,-29.73,;16.2,-28.5,;14.79,-28.79,;16.28,-26.98,;17.6,-26.18,;18.94,-26.93,;18.97,-28.47,;20.23,-26.07,;21.58,-26.81,;22.97,-26.15,;24.03,-27.27,;23.29,-28.62,;21.78,-28.33,;23.95,-30.01,;24.71,-31.34,;22.59,-30.72,;25.32,-29.31,;14.91,-26.34,;13.82,-27.52,;13.54,-26.75,)|
Show InChI InChI=1S/C17H25F3N2O2/c18-17(19,20)13-1-2-22(8-13)9-14(23)21-15-11-3-10-4-12(15)7-16(24,5-10)6-11/h10-13,15,24H,1-9H2,(H,21,23)/t10?,11?,12?,13-,15-,16-/m0/s1
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 3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against rat 11beta-HSD1

J Med Chem 50: 149-64 (2007)


Article DOI: 10.1021/jm0609364
BindingDB Entry DOI: 10.7270/Q2Z60NQN
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM15510
PNG
((4R,5R)-5-amino-1-(2-(benzo[d][1,3]dioxol-5-yl)eth...)
Show SMILES N[C@H]1CN(CCc2ccc3OCOc3c2)C(=O)C[C@@H]1c1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C20H19F3N2O3/c21-14-8-16(23)15(22)6-12(14)13-7-20(26)25(9-17(13)24)4-3-11-1-2-18-19(5-11)28-10-27-18/h1-2,5-6,8,13,17H,3-4,7,9-10,24H2/t13-,17+/m1/s1
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 3.20 -48.0n/an/an/an/an/a7.522



Abbott Laboratories



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

J Med Chem 50: 1983-7 (2007)


Article DOI: 10.1021/jm061436d
BindingDB Entry DOI: 10.7270/Q2VQ30XV
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM15497
PNG
((3R,4S)-1-{6-[3-(morpholine-4-sulfonyl)phenyl]pyri...)
Show SMILES N[C@H]1CN(C[C@@H]1c1cc(F)c(F)cc1F)c1cc(ncn1)-c1cccc(c1)S(=O)(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C24H24F3N5O3S/c25-19-10-21(27)20(26)9-17(19)18-12-31(13-22(18)28)24-11-23(29-14-30-24)15-2-1-3-16(8-15)36(33,34)32-4-6-35-7-5-32/h1-3,8-11,14,18,22H,4-7,12-13,28H2/t18-,22+/m1/s1
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 3.20n/an/an/an/an/an/an/an/a



Abbott Laboratories



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

Bioorg Med Chem Lett 17: 2005-12 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.026
BindingDB Entry DOI: 10.7270/Q20G3HCQ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM15498
PNG
((3R,4S)-1-[6-(3-methanesulfonylphenyl)pyrimidin-4-...)
Show SMILES CS(=O)(=O)c1cccc(c1)-c1cc(ncn1)N1C[C@H](N)[C@H](C1)c1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C21H19F3N4O2S/c1-31(29,30)13-4-2-3-12(5-13)20-8-21(27-11-26-20)28-9-15(19(25)10-28)14-6-17(23)18(24)7-16(14)22/h2-8,11,15,19H,9-10,25H2,1H3/t15-,19+/m1/s1
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 3.40n/an/an/an/an/an/an/an/a



Abbott Laboratories



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

Bioorg Med Chem Lett 17: 2005-12 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.026
BindingDB Entry DOI: 10.7270/Q20G3HCQ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM11084
PNG
((2S)-1-{[(2S,5R)-5-(2-methylphenoxymethyl)pyrrolid...)
Show SMILES Cc1ccccc1OC[C@H]1CC[C@H](N1)C(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C18H23N3O2/c1-13-5-2-3-7-17(13)23-12-14-8-9-16(20-14)18(22)21-10-4-6-15(21)11-19/h2-3,5,7,14-16,20H,4,6,8-10,12H2,1H3/t14-,15+,16+/m1/s1
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 3.5n/an/an/an/an/an/an/an/a



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...

J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM12654
PNG
((1S,6R)-3-(3-carbamoylphenoxymethyl)-6-(2,4,5-trif...)
Show SMILES NC(=O)c1cccc(OCC2=CC[C@@H]([C@@H]([NH3+])C2)c2cc(F)c(F)cc2F)c1 |r,t:10|
Show InChI InChI=1S/C20H19F3N2O2/c21-16-9-18(23)17(22)8-15(16)14-5-4-11(6-19(14)24)10-27-13-3-1-2-12(7-13)20(25)26/h1-4,7-9,14,19H,5-6,10,24H2,(H2,25,26)/p+1/t14-,19+/m1/s1
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 3.60 -47.7n/an/an/an/an/a7.522



Abbott Laboratories



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

J Med Chem 49: 6439-42 (2006)


Article DOI: 10.1021/jm060955d
BindingDB Entry DOI: 10.7270/Q2G73BXR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM11096
PNG
(2-cyanopyrrolidine 21ac | 3-tert-butyl-4-{[(2R,5S)...)
Show SMILES CC(C)(C)c1cc(ccc1OC[C@H]1CC[C@H](N1)C(=O)N1CCC[C@H]1C#N)C(O)=O |r|
Show InChI InChI=1S/C22H29N3O4/c1-22(2,3)17-11-14(21(27)28)6-9-19(17)29-13-15-7-8-18(24-15)20(26)25-10-4-5-16(25)12-23/h6,9,11,15-16,18,24H,4-5,7-8,10,13H2,1-3H3,(H,27,28)/t15-,16+,18+/m1/s1
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 3.80n/an/an/an/an/an/an/an/a



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...

J Med Chem 49: 3520-35 (2006)


Article DOI: 10.1021/jm051283e
BindingDB Entry DOI: 10.7270/Q2WS8RG1
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM15515
PNG
(3-(2-((4R,5R)-5-amino-2-oxo-4-(2,4,5-trifluorophen...)
Show SMILES N[C@H]1CN(CCc2cccc(c2)C(O)=O)C(=O)C[C@@H]1c1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C20H19F3N2O3/c21-15-9-17(23)16(22)7-13(15)14-8-19(26)25(10-18(14)24)5-4-11-2-1-3-12(6-11)20(27)28/h1-3,6-7,9,14,18H,4-5,8,10,24H2,(H,27,28)/t14-,18+/m1/s1
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 3.80 -47.6n/an/an/an/an/a7.522



Abbott Laboratories



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

J Med Chem 50: 1983-7 (2007)


Article DOI: 10.1021/jm061436d
BindingDB Entry DOI: 10.7270/Q2VQ30XV
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM12643
PNG
(6-{[4-({2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl...)
Show SMILES O=C(CNC1CC[C@@H](CC1)Oc1ccc(cn1)C#N)N1CCC[C@H]1C#N |r,wU:23.26,wD:7.10,(-4.29,1.85,;-4.29,3.39,;-5.62,4.16,;-6.95,3.39,;-8.29,4.16,;-9.64,3.43,;-10.96,4.23,;-10.92,5.77,;-9.56,6.51,;-8.25,5.7,;-12.23,6.57,;-13.72,6.17,;-14.36,4.77,;-15.89,4.63,;-16.79,5.88,;-16.14,7.28,;-14.61,7.43,;-18.27,5.48,;-19.76,5.09,;-2.95,4.16,;-2.26,5.54,;-.74,5.3,;-.49,3.78,;-1.86,3.08,;-2.26,1.59,;-2.66,.1,)|
Show InChI InChI=1S/C19H23N5O2/c20-10-14-3-8-18(23-12-14)26-17-6-4-15(5-7-17)22-13-19(25)24-9-1-2-16(24)11-21/h3,8,12,15-17,22H,1-2,4-7,9,13H2/t15?,16-,17-/m0/s1
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 4n/an/an/an/an/an/an/an/a



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...

J Med Chem 49: 6416-20 (2006)


Article DOI: 10.1021/jm060777o
BindingDB Entry DOI: 10.7270/Q2M043M1
More data for this
Ligand-Target Pair
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