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Compile Data Set for Download or QSAR

Found 22 hits Enz. Inhib. hit(s) with all data for entry = 50044270   
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)		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)
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)
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
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
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
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
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
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
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
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 3A4


(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
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


(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
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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n/an/an/a 40n/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
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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n/an/an/a 68n/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
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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n/an/an/a 49n/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		3D
3D Structure (crystal)
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
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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n/an/an/a 140n/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
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/an/a 150n/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		3D
3D Structure (crystal)
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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n/an/an/a 280n/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
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/an/a 4.70E+3n/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		3D
3D Structure (crystal)
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
PDB
MMDB

UniProtKB/TrEMBL

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DrugBank
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/an/a 61n/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