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Compile Data Set for Download or QSAR

Found 29 hits with Last Name = 'calmels' and Initial = 'c'   
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
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50017359
PNG
(CHEMBL3288265)
Show SMILES Oc1c(C(=O)NCc2ccccc2)c2ccc(cc2c(=O)n1O)[N+]([O-])=O
Show InChI InChI=1S/C17H13N3O6/c21-15(18-9-10-4-2-1-3-5-10)14-12-7-6-11(20(25)26)8-13(12)16(22)19(24)17(14)23/h1-8,23-24H,9H2,(H,18,21)
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n/an/a 10n/an/an/an/an/an/a



Universit£ Lille Nord de France

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 overall integrase activity using 5'-digoxigenin-labeled GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA


J Med Chem 57: 4640-60 (2014)


Article DOI: 10.1021/jm500109z
BindingDB Entry DOI: 10.7270/Q2TQ6335
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50017358
PNG
(CHEMBL3286416)
Show SMILES Oc1c(C(=O)Nc2ccccc2)c2ccc(cc2c(=O)n1O)[N+]([O-])=O
Show InChI InChI=1S/C16H11N3O6/c20-14(17-9-4-2-1-3-5-9)13-11-7-6-10(19(24)25)8-12(11)15(21)18(23)16(13)22/h1-8,22-23H,(H,17,20)
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n/an/a 10n/an/an/an/an/an/a



Universit£ Lille Nord de France

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 overall integrase activity using 5'-digoxigenin-labeled GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA


J Med Chem 57: 4640-60 (2014)


Article DOI: 10.1021/jm500109z
BindingDB Entry DOI: 10.7270/Q2TQ6335
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50017364
PNG
(CHEMBL3288273)
Show SMILES COc1ccc2c(C(=O)NCc3ccc(F)cc3)c(O)n(O)c(=O)c2c1
Show InChI InChI=1S/C18H15FN2O5/c1-26-12-6-7-13-14(8-12)17(23)21(25)18(24)15(13)16(22)20-9-10-2-4-11(19)5-3-10/h2-8,24-25H,9H2,1H3,(H,20,22)
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n/an/a 10n/an/an/an/an/an/a



Universit£ Lille Nord de France

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 overall integrase activity using 5'-digoxigenin-labeled GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA


J Med Chem 57: 4640-60 (2014)


Article DOI: 10.1021/jm500109z
BindingDB Entry DOI: 10.7270/Q2TQ6335
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50017362
PNG
(CHEMBL3288268)
Show SMILES COc1ccc(CNC(=O)c2c(O)n(O)c(=O)c3cc(ccc23)[N+]([O-])=O)cc1
Show InChI InChI=1S/C18H15N3O7/c1-28-12-5-2-10(3-6-12)9-19-16(22)15-13-7-4-11(21(26)27)8-14(13)17(23)20(25)18(15)24/h2-8,24-25H,9H2,1H3,(H,19,22)
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n/an/a 10n/an/an/an/an/an/a



Universit£ Lille Nord de France

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 overall integrase activity using 5'-digoxigenin-labeled GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA


J Med Chem 57: 4640-60 (2014)


Article DOI: 10.1021/jm500109z
BindingDB Entry DOI: 10.7270/Q2TQ6335
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM25351
PNG
(N-[2-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydr...)
Show SMILES Cc1nnc(o1)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
Show InChI InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)
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n/an/a 10n/an/an/an/an/an/a



Universit£ Lille Nord de France

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 overall integrase activity using 5'-digoxigenin-labeled GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA


J Med Chem 57: 4640-60 (2014)


Article DOI: 10.1021/jm500109z
BindingDB Entry DOI: 10.7270/Q2TQ6335
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50410855
PNG
(CIN-QUIN | QUINIDEX | QUINIDINE SULFATE)
Show SMILES COc1ccc2nccc([C@H](O)[C@H]3CC4CCN3C[C@@H]4C=C)c2c1 |r,TLB:20:19:12.13:16.15|
Show InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14?,19+,20-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Universit£ Lille Nord de France

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2D6 (unknown origin) using 7-methoxy-4-trifluoromethylcoumarin as substrate


J Med Chem 57: 4640-60 (2014)


Article DOI: 10.1021/jm500109z
BindingDB Entry DOI: 10.7270/Q2TQ6335
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50017350
PNG
(CHEMBL3288281)
Show SMILES ON1C(=O)C(C(=O)NCc2ccc(F)cc2)c2ccc(cc2C1=O)C(F)(F)F
Show InChI InChI=1S/C18H12F4N2O4/c19-11-4-1-9(2-5-11)8-23-15(25)14-12-6-3-10(18(20,21)22)7-13(12)16(26)24(28)17(14)27/h1-7,14,28H,8H2,(H,23,25)
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n/an/a 20n/an/an/an/an/an/a



Universit£ Lille Nord de France

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 overall integrase activity using 5'-digoxigenin-labeled GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA


J Med Chem 57: 4640-60 (2014)


Article DOI: 10.1021/jm500109z
BindingDB Entry DOI: 10.7270/Q2TQ6335
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50117930
PNG
((4-{1-[2-(6-Methyl-pyridin-2-yl)-ethyl]-piperidine...)
Show SMILES Cc1cccc(CCN2CCC(CC2)C(=O)c2ccc(NS(C)(=O)=O)cc2)n1
Show InChI InChI=1S/C21H27N3O3S/c1-16-4-3-5-19(22-16)12-15-24-13-10-18(11-14-24)21(25)17-6-8-20(9-7-17)23-28(2,26)27/h3-9,18,23H,10-15H2,1-2H3
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n/an/a 24n/an/an/an/an/an/a



Universit£ Lille Nord de France

Curated by ChEMBL


Assay Description
Inhibition of human ERG tail current by patch clamp method


J Med Chem 57: 4640-60 (2014)


Article DOI: 10.1021/jm500109z
BindingDB Entry DOI: 10.7270/Q2TQ6335
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50017360
PNG
(CHEMBL3288266)
Show SMILES Oc1c(C(=O)Nc2ccc(F)cc2)c2ccc(cc2c(=O)n1O)[N+]([O-])=O
Show InChI InChI=1S/C16H10FN3O6/c17-8-1-3-9(4-2-8)18-14(21)13-11-6-5-10(20(25)26)7-12(11)15(22)19(24)16(13)23/h1-7,23-24H,(H,18,21)
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n/an/a 30n/an/an/an/an/an/a



Universit£ Lille Nord de France

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 overall integrase activity using 5'-digoxigenin-labeled GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA


J Med Chem 57: 4640-60 (2014)


Article DOI: 10.1021/jm500109z
BindingDB Entry DOI: 10.7270/Q2TQ6335
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50017365
PNG
(CHEMBL3288274)
Show SMILES Oc1c(C(=O)NCc2ccc(F)cc2)c2cc(ccc2c(=O)n1O)[N+]([O-])=O
Show InChI InChI=1S/C17H12FN3O6/c18-10-3-1-9(2-4-10)8-19-15(22)14-13-7-11(21(26)27)5-6-12(13)16(23)20(25)17(14)24/h1-7,24-25H,8H2,(H,19,22)
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n/an/a 30n/an/an/an/an/an/a



Universit£ Lille Nord de France

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 overall integrase activity using 5'-digoxigenin-labeled GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA


J Med Chem 57: 4640-60 (2014)


Article DOI: 10.1021/jm500109z
BindingDB Entry DOI: 10.7270/Q2TQ6335
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50017357
PNG
(CHEMBL3288264)
Show SMILES CCCCCCNC(=O)c1c(O)n(O)c(=O)c2cc(ccc12)[N+]([O-])=O
Show InChI InChI=1S/C16H19N3O6/c1-2-3-4-5-8-17-14(20)13-11-7-6-10(19(24)25)9-12(11)15(21)18(23)16(13)22/h6-7,9,22-23H,2-5,8H2,1H3,(H,17,20)
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n/an/a 60n/an/an/an/an/an/a



Universit£ Lille Nord de France

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 overall integrase activity using 5'-digoxigenin-labeled GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA


J Med Chem 57: 4640-60 (2014)


Article DOI: 10.1021/jm500109z
BindingDB Entry DOI: 10.7270/Q2TQ6335
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50017356
PNG
(CHEMBL3288263)
Show SMILES ON1C(=O)C(C(=O)NCc2ccc(F)cc2)c2ccc(NC(=O)Cc3cccs3)cc2C1=O
Show InChI InChI=1S/C23H18FN3O5S/c24-14-5-3-13(4-6-14)12-25-21(29)20-17-8-7-15(10-18(17)22(30)27(32)23(20)31)26-19(28)11-16-2-1-9-33-16/h1-10,20,32H,11-12H2,(H,25,29)(H,26,28)
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n/an/a 60n/an/an/an/an/an/a



Universit£ Lille Nord de France

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 overall integrase activity using 5'-digoxigenin-labeled GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA


J Med Chem 57: 4640-60 (2014)


Article DOI: 10.1021/jm500109z
BindingDB Entry DOI: 10.7270/Q2TQ6335
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50017349
PNG
(CHEMBL3288280)
Show SMILES ON1C(=O)C(C(=O)NCc2ccc(F)cc2)c2ccc(Br)cc2C1=O
Show InChI InChI=1S/C17H12BrFN2O4/c18-10-3-6-12-13(7-10)16(23)21(25)17(24)14(12)15(22)20-8-9-1-4-11(19)5-2-9/h1-7,14,25H,8H2,(H,20,22)
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n/an/a 60n/an/an/an/an/an/a



Universit£ Lille Nord de France

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 overall integrase activity using 5'-digoxigenin-labeled GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA


J Med Chem 57: 4640-60 (2014)


Article DOI: 10.1021/jm500109z
BindingDB Entry DOI: 10.7270/Q2TQ6335
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50017361
PNG
(CHEMBL3288267)
Show SMILES Oc1c(C(=O)NCCc2ccc(F)cc2)c2ccc(cc2c(=O)n1O)[N+]([O-])=O
Show InChI InChI=1S/C18H14FN3O6/c19-11-3-1-10(2-4-11)7-8-20-16(23)15-13-6-5-12(22(27)28)9-14(13)17(24)21(26)18(15)25/h1-6,9,25-26H,7-8H2,(H,20,23)
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n/an/a 60n/an/an/an/an/an/a



Universit£ Lille Nord de France

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 overall integrase activity using 5'-digoxigenin-labeled GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA


J Med Chem 57: 4640-60 (2014)


Article DOI: 10.1021/jm500109z
BindingDB Entry DOI: 10.7270/Q2TQ6335
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50017351
PNG
(CHEMBL3288282)
Show SMILES Oc1c(C(=O)NCc2ccc(F)cc2)c2ccc(cc2c(=O)n1O)C#N
Show InChI InChI=1S/C18H12FN3O4/c19-12-4-1-10(2-5-12)9-21-16(23)15-13-6-3-11(8-20)7-14(13)17(24)22(26)18(15)25/h1-7,25-26H,9H2,(H,21,23)
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n/an/a 70n/an/an/an/an/an/a



Universit£ Lille Nord de France

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 overall integrase activity using 5'-digoxigenin-labeled GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA


J Med Chem 57: 4640-60 (2014)


Article DOI: 10.1021/jm500109z
BindingDB Entry DOI: 10.7270/Q2TQ6335
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50017353
PNG
(CHEMBL3288271)
Show SMILES ON1C(=O)C(C(=O)NCc2ccc(F)cc2)c2ccc(NC(=O)c3ccccc3)cc2C1=O
Show InChI InChI=1S/C24H18FN3O5/c25-16-8-6-14(7-9-16)13-26-22(30)20-18-11-10-17(12-19(18)23(31)28(33)24(20)32)27-21(29)15-4-2-1-3-5-15/h1-12,20,33H,13H2,(H,26,30)(H,27,29)
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n/an/a 80n/an/an/an/an/an/a



Universit£ Lille Nord de France

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 overall integrase activity using 5'-digoxigenin-labeled GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA


J Med Chem 57: 4640-60 (2014)


Article DOI: 10.1021/jm500109z
BindingDB Entry DOI: 10.7270/Q2TQ6335
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50017352
PNG
(CHEMBL3288270)
Show SMILES CC(=O)Nc1ccc2C(C(=O)NCc3ccc(F)cc3)C(=O)N(O)C(=O)c2c1
Show InChI InChI=1S/C19H16FN3O5/c1-10(24)22-13-6-7-14-15(8-13)18(26)23(28)19(27)16(14)17(25)21-9-11-2-4-12(20)5-3-11/h2-8,16,28H,9H2,1H3,(H,21,25)(H,22,24)
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n/an/a 100n/an/an/an/an/an/a



Universit£ Lille Nord de France

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 overall integrase activity using 5'-digoxigenin-labeled GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA


J Med Chem 57: 4640-60 (2014)


Article DOI: 10.1021/jm500109z
BindingDB Entry DOI: 10.7270/Q2TQ6335
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50017366
PNG
(CHEMBL3288275)
Show SMILES Nc1ccc2C(C(=O)NCc3ccc(F)cc3)C(=O)N(O)C(=O)c2c1
Show InChI InChI=1S/C17H14FN3O4/c18-10-3-1-9(2-4-10)8-20-15(22)14-12-6-5-11(19)7-13(12)16(23)21(25)17(14)24/h1-7,14,25H,8,19H2,(H,20,22)
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n/an/a 110n/an/an/an/an/an/a



Universit£ Lille Nord de France

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 overall integrase activity using 5'-digoxigenin-labeled GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA


J Med Chem 57: 4640-60 (2014)


Article DOI: 10.1021/jm500109z
BindingDB Entry DOI: 10.7270/Q2TQ6335
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50017348
PNG
(CHEMBL3288279)
Show SMILES ON1C(=O)C(C(=O)NCc2ccc(F)cc2)c2ccc(Cl)cc2C1=O
Show InChI InChI=1S/C17H12ClFN2O4/c18-10-3-6-12-13(7-10)16(23)21(25)17(24)14(12)15(22)20-8-9-1-4-11(19)5-2-9/h1-7,14,25H,8H2,(H,20,22)
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n/an/a 140n/an/an/an/an/an/a



Universit£ Lille Nord de France

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 overall integrase activity using 5'-digoxigenin-labeled GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA


J Med Chem 57: 4640-60 (2014)


Article DOI: 10.1021/jm500109z
BindingDB Entry DOI: 10.7270/Q2TQ6335
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50017354
PNG
(CHEMBL3288261)
Show SMILES ON1C(=O)C(C(=O)NCc2ccc(F)cc2)c2ccc(NC(=O)c3ccccn3)cc2C1=O
Show InChI InChI=1S/C23H17FN4O5/c24-14-6-4-13(5-7-14)12-26-21(30)19-16-9-8-15(11-17(16)22(31)28(33)23(19)32)27-20(29)18-3-1-2-10-25-18/h1-11,19,33H,12H2,(H,26,30)(H,27,29)
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n/an/a 160n/an/an/an/an/an/a



Universit£ Lille Nord de France

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 overall integrase activity using 5'-digoxigenin-labeled GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA


J Med Chem 57: 4640-60 (2014)


Article DOI: 10.1021/jm500109z
BindingDB Entry DOI: 10.7270/Q2TQ6335
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50090677
PNG
(4-Amino-N-(2-phenyl-2H-pyrazol-3-yl)-benzenesulfon...)
Show SMILES Nc1ccc(cc1)S(=O)(=O)Nc1ccnn1-c1ccccc1
Show InChI InChI=1S/C15H14N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11,18H,16H2
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n/an/a 180n/an/an/an/an/an/a



Universit£ Lille Nord de France

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C9 (unknown origin) using 7-methoxy-4-trifluoromethylcoumarin as substrate


J Med Chem 57: 4640-60 (2014)


Article DOI: 10.1021/jm500109z
BindingDB Entry DOI: 10.7270/Q2TQ6335
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50017355
PNG
(CHEMBL3288262)
Show SMILES ON1C(=O)C(C(=O)NCc2ccc(F)cc2)c2ccc(NC(=O)Cc3ccccc3)cc2C1=O
Show InChI InChI=1S/C25H20FN3O5/c26-17-8-6-16(7-9-17)14-27-23(31)22-19-11-10-18(13-20(19)24(32)29(34)25(22)33)28-21(30)12-15-4-2-1-3-5-15/h1-11,13,22,34H,12,14H2,(H,27,31)(H,28,30)
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n/an/a 230n/an/an/an/an/an/a



Universit£ Lille Nord de France

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 overall integrase activity using 5'-digoxigenin-labeled GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA


J Med Chem 57: 4640-60 (2014)


Article DOI: 10.1021/jm500109z
BindingDB Entry DOI: 10.7270/Q2TQ6335
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50017367
PNG
(CHEMBL3288276)
Show SMILES ON1C(=O)C(C(=O)NCc2ccc(F)cc2)c2ccc(F)cc2C1=O
Show InChI InChI=1S/C17H12F2N2O4/c18-10-3-1-9(2-4-10)8-20-15(22)14-12-6-5-11(19)7-13(12)16(23)21(25)17(14)24/h1-7,14,25H,8H2,(H,20,22)
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n/an/a 240n/an/an/an/an/an/a



Universit£ Lille Nord de France

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 overall integrase activity using 5'-digoxigenin-labeled GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA


J Med Chem 57: 4640-60 (2014)


Article DOI: 10.1021/jm500109z
BindingDB Entry DOI: 10.7270/Q2TQ6335
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50017368
PNG
(CHEMBL3288277)
Show SMILES ON1C(=O)C(C(=O)NCc2ccc(F)cc2)c2cc(F)ccc2C1=O
Show InChI InChI=1S/C17H12F2N2O4/c18-10-3-1-9(2-4-10)8-20-15(22)14-13-7-11(19)5-6-12(13)16(23)21(25)17(14)24/h1-7,14,25H,8H2,(H,20,22)
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n/an/a 240n/an/an/an/an/an/a



Universit£ Lille Nord de France

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 overall integrase activity using 5'-digoxigenin-labeled GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA


J Med Chem 57: 4640-60 (2014)


Article DOI: 10.1021/jm500109z
BindingDB Entry DOI: 10.7270/Q2TQ6335
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50017363
PNG
(CHEMBL3288272)
Show SMILES COc1ccc2C(C(=O)NCc3ccc(F)cc3)C(=O)N(O)C(=O)c2c1
Show InChI InChI=1S/C18H15FN2O5/c1-26-12-6-7-13-14(8-12)17(23)21(25)18(24)15(13)16(22)20-9-10-2-4-11(19)5-3-10/h2-8,15,25H,9H2,1H3,(H,20,22)
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n/an/a 260n/an/an/an/an/an/a



Universit£ Lille Nord de France

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 overall integrase activity using 5'-digoxigenin-labeled GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA


J Med Chem 57: 4640-60 (2014)


Article DOI: 10.1021/jm500109z
BindingDB Entry DOI: 10.7270/Q2TQ6335
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM31768
PNG
(CHEMBL295698 | Ketoconazole | Nizoral | Panfungol)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 |r|
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1
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n/an/a 280n/an/an/an/an/an/a



Universit£ Lille Nord de France

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethylcoumarin as substrate


J Med Chem 57: 4640-60 (2014)


Article DOI: 10.1021/jm500109z
BindingDB Entry DOI: 10.7270/Q2TQ6335
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50017369
PNG
(CHEMBL3288278)
Show SMILES ON1C(=O)C(C(=O)NCc2ccc(F)cc2)c2cccc(F)c2C1=O
Show InChI InChI=1S/C17H12F2N2O4/c18-10-6-4-9(5-7-10)8-20-15(22)14-11-2-1-3-12(19)13(11)16(23)21(25)17(14)24/h1-7,14,25H,8H2,(H,20,22)
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n/an/a 880n/an/an/an/an/an/a



Universit£ Lille Nord de France

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 overall integrase activity using 5'-digoxigenin-labeled GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA


J Med Chem 57: 4640-60 (2014)


Article DOI: 10.1021/jm500109z
BindingDB Entry DOI: 10.7270/Q2TQ6335
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50236897
PNG
(3-(furan-2-ylmethyl)-1,8-dimethyl-1H-purine-2,6(3H...)
Show SMILES Cc1nc2n(Cc3ccco3)c(=O)n(C)c(=O)c2[nH]1
Show InChI InChI=1S/C12H12N4O3/c1-7-13-9-10(14-7)16(6-8-4-3-5-19-8)12(18)15(2)11(9)17/h3-5H,6H2,1-2H3,(H,13,14)
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n/an/a 1.40E+3n/an/an/an/an/an/a



Universit£ Lille Nord de France

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP1A2 (unknown origin) using 7-ethoxy-3-cyanocoumarin as substrate


J Med Chem 57: 4640-60 (2014)


Article DOI: 10.1021/jm500109z
BindingDB Entry DOI: 10.7270/Q2TQ6335
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50113851
PNG
((+/-)-Tranylcypromine | 2-PCPA | 2-Phenyl-cyclopro...)
Show SMILES NC1CC1c1ccccc1
Show InChI InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2
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n/an/a 3.10E+3n/an/an/an/an/an/a



Universit£ Lille Nord de France

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C19 (unknown origin) using 7-ethoxy-3-cyanocoumarin as substrate


J Med Chem 57: 4640-60 (2014)


Article DOI: 10.1021/jm500109z
BindingDB Entry DOI: 10.7270/Q2TQ6335
More data for this
Ligand-Target Pair