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PubMed code 26048795

Compile data set for download or QSAR
Found 7 hits of Enzyme Inhibition Constant Data   
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
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 2.40n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of His-tagged HIV-1 integrase-mediated 3' processing and strand transfer reactions using 5'-ACAGGCCTAGCACGCGTCG-Biotin-3' annealed with 5'...


Bioorg Med Chem Lett 25: 3013-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.011
BindingDB Entry DOI: 10.7270/Q2NG4TN9
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50485887
PNG
(CHEMBL2180481)
Show SMILES Cc1nc2ccccc2c(-c2cc(F)c3OCCCc3c2C)c1[C@H](OC(C)(C)C)C(O)=O |r,wD:23.27,(20.45,-46.03,;19.11,-45.26,;17.78,-46.04,;16.44,-45.27,;15.1,-46.05,;13.77,-45.28,;13.77,-43.73,;15.1,-42.96,;16.44,-43.73,;17.76,-42.94,;17.75,-41.41,;19.09,-40.63,;19.08,-39.09,;20.41,-38.31,;17.74,-38.34,;17.74,-36.8,;16.4,-36.03,;15.06,-36.8,;15.06,-38.35,;16.41,-39.11,;16.42,-40.65,;15.09,-41.43,;19.11,-43.72,;20.44,-42.94,;20.43,-41.4,;21.77,-40.63,;21.76,-39.09,;23.1,-41.39,;23.09,-39.84,;21.78,-43.71,;23.11,-42.93,;21.78,-45.25,)|
Show InChI InChI=1S/C26H28FNO4/c1-14-16-10-8-12-31-23(16)19(27)13-18(14)22-17-9-6-7-11-20(17)28-15(2)21(22)24(25(29)30)32-26(3,4)5/h6-7,9,11,13,24H,8,10,12H2,1-5H3,(H,29,30)/t24-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Binding affinity to recombinant HIV-1 integrase catalytic core domain expressed in Escherichia coli assessed as inhibition of interaction with LEDFG/...


Bioorg Med Chem Lett 25: 3013-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.011
BindingDB Entry DOI: 10.7270/Q2NG4TN9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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 53n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of His-tagged HIV-1 integrase-mediated 3' processing and strand transfer reactions using 5'-ACAGGCCTAGCACGCGTCG-Biotin-3' annealed with 5'...


Bioorg Med Chem Lett 25: 3013-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.011
BindingDB Entry DOI: 10.7270/Q2NG4TN9
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50011006
PNG
(CHEMBL3259895)
Show SMILES Cc1nc2ccc(Br)cc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(O)=O |r|
Show InChI InChI=1S/C22H21BrClNO3/c1-12-18(20(21(26)27)28-22(2,3)4)19(13-5-8-15(24)9-6-13)16-11-14(23)7-10-17(16)25-12/h5-11,20H,1-4H3,(H,26,27)/t20-/m0/s1
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n/an/a 60n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Binding affinity to recombinant HIV-1 integrase catalytic core domain expressed in Escherichia coli assessed as inhibition of interaction with LEDFG/...


Bioorg Med Chem Lett 25: 3013-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.011
BindingDB Entry DOI: 10.7270/Q2NG4TN9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrase


(Human immunodeficiency virus 1)
BDBM50498473
PNG
(CHEMBL1230654)
Show SMILES CCC[C@H](C(O)=O)c1c(C)nc2ccc(Cl)cc2c1-c1ccccc1 |r|
Show InChI InChI=1S/C21H20ClNO2/c1-3-7-16(21(24)25)19-13(2)23-18-11-10-15(22)12-17(18)20(19)14-8-5-4-6-9-14/h4-6,8-12,16H,3,7H2,1-2H3,(H,24,25)/t16-/m0/s1
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n/an/a 2.35E+3n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Binding affinity to recombinant HIV-1 integrase catalytic core domain expressed in Escherichia coli assessed as inhibition of interaction with LEDFG/...


Bioorg Med Chem Lett 25: 3013-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.011
BindingDB Entry DOI: 10.7270/Q2NG4TN9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrase


(Human immunodeficiency virus 1)
BDBM50498473
PNG
(CHEMBL1230654)
Show SMILES CCC[C@H](C(O)=O)c1c(C)nc2ccc(Cl)cc2c1-c1ccccc1 |r|
Show InChI InChI=1S/C21H20ClNO2/c1-3-7-16(21(24)25)19-13(2)23-18-11-10-15(22)12-17(18)20(19)14-8-5-4-6-9-14/h4-6,8-12,16H,3,7H2,1-2H3,(H,24,25)/t16-/m0/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of His-tagged HIV-1 integrase-mediated 3' processing and strand transfer reactions using 5'-ACAGGCCTAGCACGCGTCG-Biotin-3' annealed with 5'...


Bioorg Med Chem Lett 25: 3013-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.011
BindingDB Entry DOI: 10.7270/Q2NG4TN9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrase


(Human immunodeficiency virus 1)
BDBM50498473
PNG
(CHEMBL1230654)
Show SMILES CCC[C@H](C(O)=O)c1c(C)nc2ccc(Cl)cc2c1-c1ccccc1 |r|
Show InChI InChI=1S/C21H20ClNO2/c1-3-7-16(21(24)25)19-13(2)23-18-11-10-15(22)12-17(18)20(19)14-8-5-4-6-9-14/h4-6,8-12,16H,3,7H2,1-2H3,(H,24,25)/t16-/m0/s1
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n/an/a 2.00E+4n/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of His-tagged HIV-1 integrase-mediated 3' processing and strand transfer reactions using 5'-ACAGGCCTAGCACGCGTCG-Biotin-3' annealed with 5'...


Bioorg Med Chem Lett 25: 3013-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.011
BindingDB Entry DOI: 10.7270/Q2NG4TN9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
* indicates data uncertainty>20%