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Compile Data Set for Download or QSAR

Found 43 hits with Last Name = 'fenwick' 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)
BDBM50011004
PNG
(CHEMBL3259893)
Show SMILES CO[C@H](C(O)=O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C19H15BrClNO3/c1-10-16(18(25-2)19(23)24)17(11-3-6-13(21)7-4-11)14-9-12(20)5-8-15(14)22-10/h3-9,18H,1-2H3,(H,23,24)/t18-/m0/s1
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n/an/a 28n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase by LTR cleavage assay


ACS Med Chem Lett 5: 422-7 (2014)


Article DOI: 10.1021/ml500002n
BindingDB Entry DOI: 10.7270/Q2K64KMK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50011132
PNG
(ALLINI-1 | CHEMBL3259891)
Show SMILES COC(C(O)=O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C19H15BrClNO3/c1-10-16(18(25-2)19(23)24)17(11-3-6-13(21)7-4-11)14-9-12(20)5-8-15(14)22-10/h3-9,18H,1-2H3,(H,23,24)
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n/an/a 40n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase by LTR cleavage assay


ACS Med Chem Lett 5: 422-7 (2014)


Article DOI: 10.1021/ml500002n
BindingDB Entry DOI: 10.7270/Q2K64KMK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50011131
PNG
(CHEMBL3259890)
Show SMILES CCCC(C(O)=O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C21H19BrClNO2/c1-3-4-16(21(25)26)19-12(2)24-18-10-7-14(22)11-17(18)20(19)13-5-8-15(23)9-6-13/h5-11,16H,3-4H2,1-2H3,(H,25,26)
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n/an/a 77n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase by LTR cleavage assay


ACS Med Chem Lett 5: 422-7 (2014)


Article DOI: 10.1021/ml500002n
BindingDB Entry DOI: 10.7270/Q2K64KMK
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50011044
PNG
(CHEMBL3259887)
Show SMILES Cc1nc2ccc(Br)cc2c(-c2ccc(Cl)cc2)c1CC(O)=O
Show InChI InChI=1S/C18H13BrClNO2/c1-10-14(9-17(22)23)18(11-2-5-13(20)6-3-11)15-8-12(19)4-7-16(15)21-10/h2-8H,9H2,1H3,(H,22,23)
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n/an/a 270n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase by LTR cleavage assay


ACS Med Chem Lett 5: 422-7 (2014)


Article DOI: 10.1021/ml500002n
BindingDB Entry DOI: 10.7270/Q2K64KMK
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50011130
PNG
(CHEMBL3259889)
Show SMILES CC(C(O)=O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C19H15BrClNO2/c1-10(19(23)24)17-11(2)22-16-8-5-13(20)9-15(16)18(17)12-3-6-14(21)7-4-12/h3-10H,1-2H3,(H,23,24)
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n/an/a 310n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase by LTR cleavage assay


ACS Med Chem Lett 5: 422-7 (2014)


Article DOI: 10.1021/ml500002n
BindingDB Entry DOI: 10.7270/Q2K64KMK
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50011043
PNG
(CHEMBL3259886)
Show SMILES Cc1ccc(cc1)-c1c(CC(O)=O)c(C)nc2ccc(Br)cc12
Show InChI InChI=1S/C19H16BrNO2/c1-11-3-5-13(6-4-11)19-15(10-18(22)23)12(2)21-17-8-7-14(20)9-16(17)19/h3-9H,10H2,1-2H3,(H,22,23)
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n/an/a 350n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase by LTR cleavage assay


ACS Med Chem Lett 5: 422-7 (2014)


Article DOI: 10.1021/ml500002n
BindingDB Entry DOI: 10.7270/Q2K64KMK
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50011133
PNG
(CHEMBL3259892)
Show SMILES CO[C@@H](C(O)=O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C19H15BrClNO3/c1-10-16(18(25-2)19(23)24)17(11-3-6-13(21)7-4-11)14-9-12(20)5-8-15(14)22-10/h3-9,18H,1-2H3,(H,23,24)/t18-/m1/s1
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n/an/a 3.10E+3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase by LTR cleavage assay


ACS Med Chem Lett 5: 422-7 (2014)


Article DOI: 10.1021/ml500002n
BindingDB Entry DOI: 10.7270/Q2K64KMK
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50011129
PNG
(CHEMBL3259888)
Show SMILES Cc1nc2ccccc2c(-c2ccc(Cl)cc2)c1CC(O)=O
Show InChI InChI=1S/C18H14ClNO2/c1-11-15(10-17(21)22)18(12-6-8-13(19)9-7-12)14-4-2-3-5-16(14)20-11/h2-9H,10H2,1H3,(H,21,22)
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n/an/a 3.10E+3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase by LTR cleavage assay


ACS Med Chem Lett 5: 422-7 (2014)


Article DOI: 10.1021/ml500002n
BindingDB Entry DOI: 10.7270/Q2K64KMK
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50011014
PNG
(CHEMBL3259885)
Show SMILES Cc1nc2ccc(Br)cc2c(-c2ccccc2)c1CC(O)=O
Show InChI InChI=1S/C18H14BrNO2/c1-11-14(10-17(21)22)18(12-5-3-2-4-6-12)15-9-13(19)7-8-16(15)20-11/h2-9H,10H2,1H3,(H,21,22)
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n/an/a 5.10E+3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase by LTR cleavage assay


ACS Med Chem Lett 5: 422-7 (2014)


Article DOI: 10.1021/ml500002n
BindingDB Entry DOI: 10.7270/Q2K64KMK
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50011013
PNG
(CHEMBL1422607)
Show SMILES Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1CC(O)=O
Show InChI InChI=1S/C18H14ClNO2/c1-11-14(10-17(21)22)18(12-5-3-2-4-6-12)15-9-13(19)7-8-16(15)20-11/h2-9H,10H2,1H3,(H,21,22)
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n/an/a 9.10E+3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase by LTR cleavage assay


ACS Med Chem Lett 5: 422-7 (2014)


Article DOI: 10.1021/ml500002n
BindingDB Entry DOI: 10.7270/Q2K64KMK
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50021261
PNG
(CHEMBL3287925)
Show SMILES Cc1noc(C)c1-c1ccc(cc1)-c1nc(C)c([C@H](OC(C)(C)C)C(O)=O)c(-c2ccc(Cl)cc2)c1C |r|
Show InChI InChI=1S/C30H31ClN2O4/c1-16-24(20-12-14-23(31)15-13-20)26(28(29(34)35)36-30(5,6)7)17(2)32-27(16)22-10-8-21(9-11-22)25-18(3)33-37-19(25)4/h8-15,28H,1-7H3,(H,34,35)/t28-/m0/s1
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n/an/a 1.70E+4n/an/an/an/an/an/a



Boehringer Ingelheim (Canada)

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


ACS Med Chem Lett 5: 711-6 (2014)


Article DOI: 10.1021/ml500110j
BindingDB Entry DOI: 10.7270/Q2PG1T8J
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50011134
PNG
(CHEMBL3259907)
Show SMILES Cc1nc2ccccc2c(-c2ccc3OCCc4ccnc2c34)c1[C@H](OC(C)(C)C)C(O)=O |r,wD:24.29,(15.05,-15.73,;13.72,-14.97,;12.38,-15.74,;11.05,-14.98,;9.71,-15.75,;8.38,-14.98,;8.38,-13.44,;9.71,-12.67,;11.05,-13.43,;12.37,-12.66,;12.36,-11.13,;13.7,-10.35,;13.69,-8.81,;12.35,-8.06,;12.34,-6.52,;11,-5.76,;9.67,-6.54,;9.68,-8.09,;8.37,-8.86,;8.39,-10.39,;9.72,-11.14,;11.03,-10.37,;11.02,-8.84,;13.71,-13.42,;15.04,-12.64,;15.03,-11.1,;16.36,-10.32,;16.35,-8.78,;17.69,-11.09,;17.69,-9.54,;16.38,-13.4,;16.39,-14.94,;17.71,-12.63,)|
Show InChI InChI=1S/C27H26N2O4/c1-15-21(25(26(30)31)33-27(2,3)4)23(17-7-5-6-8-19(17)29-15)18-9-10-20-22-16(12-14-32-20)11-13-28-24(18)22/h5-11,13,25H,12,14H2,1-4H3,(H,30,31)/t25-/m0/s1
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n/an/a 2.30E+4n/an/an/an/an/an/a



Boehringer Ingelheim (Canada)

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


ACS Med Chem Lett 5: 711-6 (2014)


Article DOI: 10.1021/ml500110j
BindingDB Entry DOI: 10.7270/Q2PG1T8J
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50011134
PNG
(CHEMBL3259907)
Show SMILES Cc1nc2ccccc2c(-c2ccc3OCCc4ccnc2c34)c1[C@H](OC(C)(C)C)C(O)=O |r,wD:24.29,(15.05,-15.73,;13.72,-14.97,;12.38,-15.74,;11.05,-14.98,;9.71,-15.75,;8.38,-14.98,;8.38,-13.44,;9.71,-12.67,;11.05,-13.43,;12.37,-12.66,;12.36,-11.13,;13.7,-10.35,;13.69,-8.81,;12.35,-8.06,;12.34,-6.52,;11,-5.76,;9.67,-6.54,;9.68,-8.09,;8.37,-8.86,;8.39,-10.39,;9.72,-11.14,;11.03,-10.37,;11.02,-8.84,;13.71,-13.42,;15.04,-12.64,;15.03,-11.1,;16.36,-10.32,;16.35,-8.78,;17.69,-11.09,;17.69,-9.54,;16.38,-13.4,;16.39,-14.94,;17.71,-12.63,)|
Show InChI InChI=1S/C27H26N2O4/c1-15-21(25(26(30)31)33-27(2,3)4)23(17-7-5-6-8-19(17)29-15)18-9-10-20-22-16(12-14-32-20)11-13-28-24(18)22/h5-11,13,25H,12,14H2,1-4H3,(H,30,31)/t25-/m0/s1
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n/an/a 2.30E+4n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


ACS Med Chem Lett 5: 422-7 (2014)


Article DOI: 10.1021/ml500002n
BindingDB Entry DOI: 10.7270/Q2K64KMK
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50011015
PNG
(CHEMBL1422813)
Show SMILES Cc1nc2ccccc2c(-c2ccccc2)c1CC(O)=O
Show InChI InChI=1S/C18H15NO2/c1-12-15(11-17(20)21)18(13-7-3-2-4-8-13)14-9-5-6-10-16(14)19-12/h2-10H,11H2,1H3,(H,20,21)
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n/an/a 2.40E+4n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase by LTR cleavage assay


ACS Med Chem Lett 5: 422-7 (2014)


Article DOI: 10.1021/ml500002n
BindingDB Entry DOI: 10.7270/Q2K64KMK
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50011134
PNG
(CHEMBL3259907)
Show SMILES Cc1nc2ccccc2c(-c2ccc3OCCc4ccnc2c34)c1[C@H](OC(C)(C)C)C(O)=O |r,wD:24.29,(15.05,-15.73,;13.72,-14.97,;12.38,-15.74,;11.05,-14.98,;9.71,-15.75,;8.38,-14.98,;8.38,-13.44,;9.71,-12.67,;11.05,-13.43,;12.37,-12.66,;12.36,-11.13,;13.7,-10.35,;13.69,-8.81,;12.35,-8.06,;12.34,-6.52,;11,-5.76,;9.67,-6.54,;9.68,-8.09,;8.37,-8.86,;8.39,-10.39,;9.72,-11.14,;11.03,-10.37,;11.02,-8.84,;13.71,-13.42,;15.04,-12.64,;15.03,-11.1,;16.36,-10.32,;16.35,-8.78,;17.69,-11.09,;17.69,-9.54,;16.38,-13.4,;16.39,-14.94,;17.71,-12.63,)|
Show InChI InChI=1S/C27H26N2O4/c1-15-21(25(26(30)31)33-27(2,3)4)23(17-7-5-6-8-19(17)29-15)18-9-10-20-22-16(12-14-32-20)11-13-28-24(18)22/h5-11,13,25H,12,14H2,1-4H3,(H,30,31)/t25-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


ACS Med Chem Lett 5: 422-7 (2014)


Article DOI: 10.1021/ml500002n
BindingDB Entry DOI: 10.7270/Q2K64KMK
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50011134
PNG
(CHEMBL3259907)
Show SMILES Cc1nc2ccccc2c(-c2ccc3OCCc4ccnc2c34)c1[C@H](OC(C)(C)C)C(O)=O |r,wD:24.29,(15.05,-15.73,;13.72,-14.97,;12.38,-15.74,;11.05,-14.98,;9.71,-15.75,;8.38,-14.98,;8.38,-13.44,;9.71,-12.67,;11.05,-13.43,;12.37,-12.66,;12.36,-11.13,;13.7,-10.35,;13.69,-8.81,;12.35,-8.06,;12.34,-6.52,;11,-5.76,;9.67,-6.54,;9.68,-8.09,;8.37,-8.86,;8.39,-10.39,;9.72,-11.14,;11.03,-10.37,;11.02,-8.84,;13.71,-13.42,;15.04,-12.64,;15.03,-11.1,;16.36,-10.32,;16.35,-8.78,;17.69,-11.09,;17.69,-9.54,;16.38,-13.4,;16.39,-14.94,;17.71,-12.63,)|
Show InChI InChI=1S/C27H26N2O4/c1-15-21(25(26(30)31)33-27(2,3)4)23(17-7-5-6-8-19(17)29-15)18-9-10-20-22-16(12-14-32-20)11-13-28-24(18)22/h5-11,13,25H,12,14H2,1-4H3,(H,30,31)/t25-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim (Canada)

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


ACS Med Chem Lett 5: 711-6 (2014)


Article DOI: 10.1021/ml500110j
BindingDB Entry DOI: 10.7270/Q2PG1T8J
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50021261
PNG
(CHEMBL3287925)
Show SMILES Cc1noc(C)c1-c1ccc(cc1)-c1nc(C)c([C@H](OC(C)(C)C)C(O)=O)c(-c2ccc(Cl)cc2)c1C |r|
Show InChI InChI=1S/C30H31ClN2O4/c1-16-24(20-12-14-23(31)15-13-20)26(28(29(34)35)36-30(5,6)7)17(2)32-27(16)22-10-8-21(9-11-22)25-18(3)33-37-19(25)4/h8-15,28H,1-7H3,(H,34,35)/t28-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim (Canada)

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


ACS Med Chem Lett 5: 711-6 (2014)


Article DOI: 10.1021/ml500110j
BindingDB Entry DOI: 10.7270/Q2PG1T8J
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50011009
PNG
(CHEMBL3259898)
Show SMILES Cc1nc2ccccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(O)=O |r|
Show InChI InChI=1S/C22H22ClNO3/c1-13-18(20(21(25)26)27-22(2,3)4)19(14-9-11-15(23)12-10-14)16-7-5-6-8-17(16)24-13/h5-12,20H,1-4H3,(H,25,26)/t20-/m0/s1
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Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to HIV1 integrase by displacement assay


ACS Med Chem Lett 5: 422-7 (2014)


Article DOI: 10.1021/ml500002n
BindingDB Entry DOI: 10.7270/Q2K64KMK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50011012
PNG
(CHEMBL3259901)
Show SMILES Cc1ccc2c(-c3ccc(Cl)cc3)c([C@H](OC(C)(C)C)C(O)=O)c(C)nc2c1 |r|
Show InChI InChI=1S/C23H24ClNO3/c1-13-6-11-17-18(12-13)25-14(2)19(21(22(26)27)28-23(3,4)5)20(17)15-7-9-16(24)10-8-15/h6-12,21H,1-5H3,(H,26,27)/t21-/m0/s1
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Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to HIV1 integrase by displacement assay


ACS Med Chem Lett 5: 422-7 (2014)


Article DOI: 10.1021/ml500002n
BindingDB Entry DOI: 10.7270/Q2K64KMK
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50011007
PNG
(CHEMBL3259896)
Show SMILES Cc1nc2ccc(F)cc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(O)=O |r|
Show InChI InChI=1S/C22H21ClFNO3/c1-12-18(20(21(26)27)28-22(2,3)4)19(13-5-7-14(23)8-6-13)16-11-15(24)9-10-17(16)25-12/h5-11,20H,1-4H3,(H,26,27)/t20-/m0/s1
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Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to HIV1 integrase by displacement assay


ACS Med Chem Lett 5: 422-7 (2014)


Article DOI: 10.1021/ml500002n
BindingDB Entry DOI: 10.7270/Q2K64KMK
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 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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Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to HIV1 integrase by displacement assay


ACS Med Chem Lett 5: 422-7 (2014)


Article DOI: 10.1021/ml500002n
BindingDB Entry DOI: 10.7270/Q2K64KMK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50011005
PNG
(CHEMBL3259894)
Show SMILES CC(C)O[C@H](C(O)=O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C21H19BrClNO3/c1-11(2)27-20(21(25)26)18-12(3)24-17-9-6-14(22)10-16(17)19(18)13-4-7-15(23)8-5-13/h4-11,20H,1-3H3,(H,25,26)/t20-/m0/s1
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Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to HIV1 integrase by displacement assay


ACS Med Chem Lett 5: 422-7 (2014)


Article DOI: 10.1021/ml500002n
BindingDB Entry DOI: 10.7270/Q2K64KMK
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50011004
PNG
(CHEMBL3259893)
Show SMILES CO[C@H](C(O)=O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C19H15BrClNO3/c1-10-16(18(25-2)19(23)24)17(11-3-6-13(21)7-4-11)14-9-12(20)5-8-15(14)22-10/h3-9,18H,1-2H3,(H,23,24)/t18-/m0/s1
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Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to HIV1 integrase by displacement assay


ACS Med Chem Lett 5: 422-7 (2014)


Article DOI: 10.1021/ml500002n
BindingDB Entry DOI: 10.7270/Q2K64KMK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50021261
PNG
(CHEMBL3287925)
Show SMILES Cc1noc(C)c1-c1ccc(cc1)-c1nc(C)c([C@H](OC(C)(C)C)C(O)=O)c(-c2ccc(Cl)cc2)c1C |r|
Show InChI InChI=1S/C30H31ClN2O4/c1-16-24(20-12-14-23(31)15-13-20)26(28(29(34)35)36-30(5,6)7)17(2)32-27(16)22-10-8-21(9-11-22)25-18(3)33-37-19(25)4/h8-15,28H,1-7H3,(H,34,35)/t28-/m0/s1
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Boehringer Ingelheim (Canada)

Curated by ChEMBL


Assay Description
Apparent binding affinity to Trx-His-tagged HIV integrase


ACS Med Chem Lett 5: 711-6 (2014)


Article DOI: 10.1021/ml500110j
BindingDB Entry DOI: 10.7270/Q2PG1T8J
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50021291
PNG
(CHEMBL3287923)
Show SMILES Cc1ccc(cc1C)-c1nc(C)c([C@H](OC(C)(C)C)C(O)=O)c(c1C)-c1ccc2OCCNc2c1Cl |r,wD:13.14,(7.91,-29.19,;9.24,-28.41,;10.59,-29.18,;11.91,-28.41,;11.9,-26.87,;10.57,-26.1,;9.24,-26.87,;7.91,-26.1,;13.23,-26.1,;14.57,-26.87,;15.9,-26.09,;17.24,-26.86,;15.89,-24.54,;17.22,-23.77,;17.21,-22.22,;18.54,-21.45,;18.53,-19.91,;19.88,-22.21,;19.87,-20.67,;18.56,-24.53,;19.89,-23.75,;18.57,-26.07,;14.56,-23.78,;13.23,-24.56,;11.9,-23.79,;14.55,-22.24,;13.22,-21.49,;13.2,-19.96,;14.55,-19.18,;14.54,-17.65,;15.87,-16.89,;17.19,-17.66,;17.19,-19.19,;15.87,-19.94,;15.88,-21.48,;15.87,-23.02,)|
Show InChI InChI=1S/C29H33ClN2O4/c1-15-8-9-19(14-16(15)2)25-17(3)22(20-10-11-21-26(24(20)30)31-12-13-35-21)23(18(4)32-25)27(28(33)34)36-29(5,6)7/h8-11,14,27,31H,12-13H2,1-7H3,(H,33,34)/t27-/m0/s1
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Boehringer Ingelheim (Canada)

Curated by ChEMBL


Assay Description
Apparent binding affinity to Trx-His-tagged HIV integrase


ACS Med Chem Lett 5: 711-6 (2014)


Article DOI: 10.1021/ml500110j
BindingDB Entry DOI: 10.7270/Q2PG1T8J
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50021326
PNG
(CHEMBL3287924)
Show SMILES Cc1ccc(cc1C)-c1nc(C)c([C@H](OC(C)(C)C)C(O)=O)c(c1C)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H30ClNO3/c1-15-8-9-20(14-16(15)2)24-17(3)22(19-10-12-21(28)13-11-19)23(18(4)29-24)25(26(30)31)32-27(5,6)7/h8-14,25H,1-7H3,(H,30,31)/t25-/m0/s1
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Boehringer Ingelheim (Canada)

Curated by ChEMBL


Assay Description
Apparent binding affinity to Trx-His-tagged HIV integrase


ACS Med Chem Lett 5: 711-6 (2014)


Article DOI: 10.1021/ml500110j
BindingDB Entry DOI: 10.7270/Q2PG1T8J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50021263
PNG
(CHEMBL3287908)
Show SMILES Cc1nc2ccccc2c(-c2ccc3OCCCc3c2)c1[C@H](OC(C)(C)C)C(O)=O |r|
Show InChI InChI=1S/C25H27NO4/c1-15-21(23(24(27)28)30-25(2,3)4)22(18-9-5-6-10-19(18)26-15)17-11-12-20-16(14-17)8-7-13-29-20/h5-6,9-12,14,23H,7-8,13H2,1-4H3,(H,27,28)/t23-/m0/s1
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Boehringer Ingelheim (Canada)

Curated by ChEMBL


Assay Description
Apparent binding affinity to His-tagged HIV integrase


ACS Med Chem Lett 5: 711-6 (2014)


Article DOI: 10.1021/ml500110j
BindingDB Entry DOI: 10.7270/Q2PG1T8J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50021264
PNG
(CHEMBL3287909)
Show SMILES Cc1nc2c(ccc3ccccc23)c(-c2ccc3OCCCc3c2)c1[C@H](OC(C)(C)C)C(O)=O |r|
Show InChI InChI=1S/C29H29NO4/c1-17-24(27(28(31)32)34-29(2,3)4)25(20-12-14-23-19(16-20)9-7-15-33-23)22-13-11-18-8-5-6-10-21(18)26(22)30-17/h5-6,8,10-14,16,27H,7,9,15H2,1-4H3,(H,31,32)/t27-/m0/s1
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Boehringer Ingelheim (Canada)

Curated by ChEMBL


Assay Description
Apparent binding affinity to His-tagged HIV integrase


ACS Med Chem Lett 5: 711-6 (2014)


Article DOI: 10.1021/ml500110j
BindingDB Entry DOI: 10.7270/Q2PG1T8J
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50021272
PNG
(CHEMBL3287910)
Show SMILES Cc1nc-2c(Cc3ccccc-23)c(-c2ccc3OCCCc3c2)c1[C@H](OC(C)(C)C)C(O)=O |r|
Show InChI InChI=1S/C28H29NO4/c1-16-23(26(27(30)31)33-28(2,3)4)24(19-11-12-22-18(14-19)9-7-13-32-22)21-15-17-8-5-6-10-20(17)25(21)29-16/h5-6,8,10-12,14,26H,7,9,13,15H2,1-4H3,(H,30,31)/t26-/m0/s1
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Boehringer Ingelheim (Canada)

Curated by ChEMBL


Assay Description
Apparent binding affinity to His-tagged HIV integrase


ACS Med Chem Lett 5: 711-6 (2014)


Article DOI: 10.1021/ml500110j
BindingDB Entry DOI: 10.7270/Q2PG1T8J
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50021275
PNG
(CHEMBL3287911)
Show SMILES Cc1nc-2c(CCCc3ccccc-23)c(-c2ccc3OCCCc3c2)c1[C@H](OC(C)(C)C)C(O)=O |r|
Show InChI InChI=1S/C30H33NO4/c1-18-25(28(29(32)33)35-30(2,3)4)26(21-14-15-24-20(17-21)11-8-16-34-24)23-13-7-10-19-9-5-6-12-22(19)27(23)31-18/h5-6,9,12,14-15,17,28H,7-8,10-11,13,16H2,1-4H3,(H,32,33)/t28-/m0/s1
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n/an/an/a 1.10E+3n/an/an/an/an/a



Boehringer Ingelheim (Canada)

Curated by ChEMBL


Assay Description
Apparent binding affinity to His-tagged HIV integrase


ACS Med Chem Lett 5: 711-6 (2014)


Article DOI: 10.1021/ml500110j
BindingDB Entry DOI: 10.7270/Q2PG1T8J
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50021276
PNG
(CHEMBL3287912)
Show SMILES Cc1nc(c(C)c(-c2ccc3OCCCc3c2)c1[C@H](OC(C)(C)C)C(O)=O)-c1ccccc1 |r|
Show InChI InChI=1S/C28H31NO4/c1-17-23(21-13-14-22-20(16-21)12-9-15-32-22)24(26(27(30)31)33-28(3,4)5)18(2)29-25(17)19-10-7-6-8-11-19/h6-8,10-11,13-14,16,26H,9,12,15H2,1-5H3,(H,30,31)/t26-/m0/s1
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Boehringer Ingelheim (Canada)

Curated by ChEMBL


Assay Description
Apparent binding affinity to His-tagged HIV integrase


ACS Med Chem Lett 5: 711-6 (2014)


Article DOI: 10.1021/ml500110j
BindingDB Entry DOI: 10.7270/Q2PG1T8J
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50021276
PNG
(CHEMBL3287912)
Show SMILES Cc1nc(c(C)c(-c2ccc3OCCCc3c2)c1[C@H](OC(C)(C)C)C(O)=O)-c1ccccc1 |r|
Show InChI InChI=1S/C28H31NO4/c1-17-23(21-13-14-22-20(16-21)12-9-15-32-22)24(26(27(30)31)33-28(3,4)5)18(2)29-25(17)19-10-7-6-8-11-19/h6-8,10-11,13-14,16,26H,9,12,15H2,1-5H3,(H,30,31)/t26-/m0/s1
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Boehringer Ingelheim (Canada)

Curated by ChEMBL


Assay Description
Apparent binding affinity to Trx-His-tagged HIV integrase


ACS Med Chem Lett 5: 711-6 (2014)


Article DOI: 10.1021/ml500110j
BindingDB Entry DOI: 10.7270/Q2PG1T8J
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50021277
PNG
(CHEMBL3287913)
Show SMILES Cc1ccc(cc1)-c1nc(C)c([C@H](OC(C)(C)C)C(O)=O)c(c1C)-c1ccc2OCCCc2c1 |r|
Show InChI InChI=1S/C29H33NO4/c1-17-9-11-20(12-10-17)26-18(2)24(22-13-14-23-21(16-22)8-7-15-33-23)25(19(3)30-26)27(28(31)32)34-29(4,5)6/h9-14,16,27H,7-8,15H2,1-6H3,(H,31,32)/t27-/m0/s1
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Boehringer Ingelheim (Canada)

Curated by ChEMBL


Assay Description
Apparent binding affinity to Trx-His-tagged HIV integrase


ACS Med Chem Lett 5: 711-6 (2014)


Article DOI: 10.1021/ml500110j
BindingDB Entry DOI: 10.7270/Q2PG1T8J
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50021278
PNG
(CHEMBL3287915)
Show SMILES Cc1ccc(cc1C)-c1nc(C)c([C@H](OC(C)(C)C)C(O)=O)c(c1C)-c1ccc2OCCCc2c1 |r|
Show InChI InChI=1S/C30H35NO4/c1-17-10-11-23(15-18(17)2)27-19(3)25(22-12-13-24-21(16-22)9-8-14-34-24)26(20(4)31-27)28(29(32)33)35-30(5,6)7/h10-13,15-16,28H,8-9,14H2,1-7H3,(H,32,33)/t28-/m0/s1
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Boehringer Ingelheim (Canada)

Curated by ChEMBL


Assay Description
Apparent binding affinity to Trx-His-tagged HIV integrase


ACS Med Chem Lett 5: 711-6 (2014)


Article DOI: 10.1021/ml500110j
BindingDB Entry DOI: 10.7270/Q2PG1T8J
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50021282
PNG
(CHEMBL3287916)
Show SMILES Cc1cc(ccc1Cl)-c1nc(C)c([C@H](OC(C)(C)C)C(O)=O)c(c1C)-c1ccc2OCCCc2c1 |r|
Show InChI InChI=1S/C29H32ClNO4/c1-16-14-21(9-11-22(16)30)26-17(2)24(20-10-12-23-19(15-20)8-7-13-34-23)25(18(3)31-26)27(28(32)33)35-29(4,5)6/h9-12,14-15,27H,7-8,13H2,1-6H3,(H,32,33)/t27-/m0/s1
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Boehringer Ingelheim (Canada)

Curated by ChEMBL


Assay Description
Apparent binding affinity to Trx-His-tagged HIV integrase


ACS Med Chem Lett 5: 711-6 (2014)


Article DOI: 10.1021/ml500110j
BindingDB Entry DOI: 10.7270/Q2PG1T8J
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50021284
PNG
(CHEMBL3287917)
Show SMILES Cc1nc(c(C)c(-c2ccc3OCCCc3c2)c1[C@H](OC(C)(C)C)C(O)=O)-c1cccc(c1)-c1cnn(C)c1 |r|
Show InChI InChI=1S/C32H35N3O4/c1-19-27(23-12-13-26-22(16-23)11-8-14-38-26)28(30(31(36)37)39-32(3,4)5)20(2)34-29(19)24-10-7-9-21(15-24)25-17-33-35(6)18-25/h7,9-10,12-13,15-18,30H,8,11,14H2,1-6H3,(H,36,37)/t30-/m0/s1
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Boehringer Ingelheim (Canada)

Curated by ChEMBL


Assay Description
Apparent binding affinity to Trx-His-tagged HIV integrase


ACS Med Chem Lett 5: 711-6 (2014)


Article DOI: 10.1021/ml500110j
BindingDB Entry DOI: 10.7270/Q2PG1T8J
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50021285
PNG
(CHEMBL3287918)
Show SMILES Cc1nc(c(C)c(-c2ccc3OCCCc3c2)c1[C@H](OC(C)(C)C)C(O)=O)-c1cccc(c1)-c1ccnn1C |r|
Show InChI InChI=1S/C32H35N3O4/c1-19-27(23-12-13-26-22(18-23)11-8-16-38-26)28(30(31(36)37)39-32(3,4)5)20(2)34-29(19)24-10-7-9-21(17-24)25-14-15-33-35(25)6/h7,9-10,12-15,17-18,30H,8,11,16H2,1-6H3,(H,36,37)/t30-/m0/s1
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n/an/an/a 52n/an/an/an/an/a



Boehringer Ingelheim (Canada)

Curated by ChEMBL


Assay Description
Apparent binding affinity to Trx-His-tagged HIV integrase


ACS Med Chem Lett 5: 711-6 (2014)


Article DOI: 10.1021/ml500110j
BindingDB Entry DOI: 10.7270/Q2PG1T8J
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50021287
PNG
(CHEMBL3287920)
Show SMILES Cc1nc(c(C)c(-c2ccc3OCCCc3c2)c1[C@H](OC(C)(C)C)C(O)=O)-c1ccc(cc1)-c1ccncc1 |r|
Show InChI InChI=1S/C33H34N2O4/c1-20-28(26-12-13-27-25(19-26)7-6-18-38-27)29(31(32(36)37)39-33(3,4)5)21(2)35-30(20)24-10-8-22(9-11-24)23-14-16-34-17-15-23/h8-17,19,31H,6-7,18H2,1-5H3,(H,36,37)/t31-/m0/s1
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n/an/an/a 24n/an/an/an/an/a



Boehringer Ingelheim (Canada)

Curated by ChEMBL


Assay Description
Apparent binding affinity to Trx-His-tagged HIV integrase


ACS Med Chem Lett 5: 711-6 (2014)


Article DOI: 10.1021/ml500110j
BindingDB Entry DOI: 10.7270/Q2PG1T8J
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50021288
PNG
(CHEMBL3287921)
Show SMILES Cc1noc(C)c1-c1ccc(c(F)c1)-c1nc(C)c([C@H](OC(C)(C)C)C(O)=O)c(c1C)-c1ccc2OCCCc2c1 |r|
Show InChI InChI=1S/C33H35FN2O5/c1-17-27(22-11-13-26-21(15-22)9-8-14-39-26)29(31(32(37)38)40-33(5,6)7)18(2)35-30(17)24-12-10-23(16-25(24)34)28-19(3)36-41-20(28)4/h10-13,15-16,31H,8-9,14H2,1-7H3,(H,37,38)/t31-/m0/s1
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n/an/an/a 35n/an/an/an/an/a



Boehringer Ingelheim (Canada)

Curated by ChEMBL


Assay Description
Apparent binding affinity to Trx-His-tagged HIV integrase


ACS Med Chem Lett 5: 711-6 (2014)


Article DOI: 10.1021/ml500110j
BindingDB Entry DOI: 10.7270/Q2PG1T8J
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50021289
PNG
(CHEMBL3287922)
Show SMILES Cc1ccc(cc1C)-c1nc(C)c([C@H](OC(C)(C)C)C(O)=O)c(c1C)-c1ccc2OCCCc2c1C |r,wD:13.14,(7.91,-29.19,;9.24,-28.42,;10.59,-29.18,;11.91,-28.41,;11.9,-26.87,;10.57,-26.1,;9.24,-26.87,;7.91,-26.11,;13.23,-26.1,;14.57,-26.87,;15.9,-26.09,;17.24,-26.86,;15.9,-24.55,;17.22,-23.77,;17.22,-22.23,;18.54,-21.45,;18.54,-19.91,;19.88,-22.21,;19.87,-20.67,;18.56,-24.53,;19.89,-23.75,;18.57,-26.07,;14.56,-23.79,;13.23,-24.56,;11.9,-23.79,;14.55,-22.24,;13.22,-21.5,;13.2,-19.96,;14.55,-19.18,;14.54,-17.65,;15.87,-16.89,;17.2,-17.66,;17.19,-19.19,;15.87,-19.94,;15.88,-21.48,;15.87,-23.02,)|
Show InChI InChI=1S/C31H37NO4/c1-17-11-12-22(16-18(17)2)28-20(4)26(24-13-14-25-23(19(24)3)10-9-15-35-25)27(21(5)32-28)29(30(33)34)36-31(6,7)8/h11-14,16,29H,9-10,15H2,1-8H3,(H,33,34)/t29-/m0/s1
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n/an/an/a 26n/an/an/an/an/a



Boehringer Ingelheim (Canada)

Curated by ChEMBL


Assay Description
Apparent binding affinity to Trx-His-tagged HIV integrase


ACS Med Chem Lett 5: 711-6 (2014)


Article DOI: 10.1021/ml500110j
BindingDB Entry DOI: 10.7270/Q2PG1T8J
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50011010
PNG
(CHEMBL3259899)
Show SMILES Cc1nc2cc(F)ccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(O)=O |r|
Show InChI InChI=1S/C22H21ClFNO3/c1-12-18(20(21(26)27)28-22(2,3)4)19(13-5-7-14(23)8-6-13)16-10-9-15(24)11-17(16)25-12/h5-11,20H,1-4H3,(H,26,27)/t20-/m0/s1
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Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to HIV1 integrase by displacement assay


ACS Med Chem Lett 5: 422-7 (2014)


Article DOI: 10.1021/ml500002n
BindingDB Entry DOI: 10.7270/Q2K64KMK
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50011011
PNG
(CHEMBL3259900)
Show SMILES Cc1nc2cc(Cl)ccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(O)=O |r|
Show InChI InChI=1S/C22H21Cl2NO3/c1-12-18(20(21(26)27)28-22(2,3)4)19(13-5-7-14(23)8-6-13)16-10-9-15(24)11-17(16)25-12/h5-11,20H,1-4H3,(H,26,27)/t20-/m0/s1
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Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to HIV1 integrase by displacement assay


ACS Med Chem Lett 5: 422-7 (2014)


Article DOI: 10.1021/ml500002n
BindingDB Entry DOI: 10.7270/Q2K64KMK
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50011008
PNG
(CHEMBL3259897)
Show SMILES Cc1ccc2nc(C)c([C@H](OC(C)(C)C)C(O)=O)c(-c3ccc(Cl)cc3)c2c1 |r|
Show InChI InChI=1S/C23H24ClNO3/c1-13-6-11-18-17(12-13)20(15-7-9-16(24)10-8-15)19(14(2)25-18)21(22(26)27)28-23(3,4)5/h6-12,21H,1-5H3,(H,26,27)/t21-/m0/s1
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n/an/an/a 48n/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to HIV1 integrase by displacement assay


ACS Med Chem Lett 5: 422-7 (2014)


Article DOI: 10.1021/ml500002n
BindingDB Entry DOI: 10.7270/Q2K64KMK
More data for this
Ligand-Target Pair