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Compile Data Set for Download or QSAR

Found 21 hits from Boehringer Ingelheim (Canada)   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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
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
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 2D6 (2D6)


(Homo sapiens (Human))
BDBM50011134
PNG
(CHEMBL3259907)
Show SMILES Cc1nc2ccccc2c(-c2ccc3OCCc4ccnc2c34)c1[C@H](OC(C)(C)C)C(O)=O
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
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)
BDBM50021276
PNG
(CHEMBL3287912)
Show SMILES Cc1nc(c(C)c(-c2ccc3OCCCc3c2)c1[C@H](OC(C)(C)C)C(O)=O)-c1ccccc1
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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n/an/an/a 1.00E+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
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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n/an/an/a 40n/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)
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
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/an/a 50n/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)
BDBM50021278
PNG
(CHEMBL3287915)
Show SMILES Cc1ccc(cc1C)-c1nc(C)c([C@H](OC(C)(C)C)C(O)=O)c(c1C)-c1ccc2OCCCc2c1
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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n/an/an/a 27n/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)
BDBM50021282
PNG
(CHEMBL3287916)
Show SMILES Cc1cc(ccc1Cl)-c1nc(C)c([C@H](OC(C)(C)C)C(O)=O)c(c1C)-c1ccc2OCCCc2c1
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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n/an/an/a 17n/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)
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
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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n/an/an/a 59n/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)
BDBM50021285
PNG
(CHEMBL3287918)
Show SMILES Cc1nc(c(C)c(-c2ccc3OCCCc3c2)c1[C@H](OC(C)(C)C)C(O)=O)-c1cccc(c1)-c1ccnn1C
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
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
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
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)
BDBM50021291
PNG
(CHEMBL3287923)
Show SMILES Cc1ccc(cc1C)-c1nc(C)c([C@H](OC(C)(C)C)C(O)=O)c(c1C)-c1ccc2OCCNc2c1Cl
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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n/an/an/a 28n/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)
BDBM50021326
PNG
(CHEMBL3287924)
Show SMILES Cc1ccc(cc1C)-c1nc(C)c([C@H](OC(C)(C)C)C(O)=O)c(c1C)-c1ccc(Cl)cc1
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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n/an/an/a 40n/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
3D
3D Structure (crystal)
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
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)
BDBM50021272
PNG
(CHEMBL3287910)
Show SMILES Cc1nc-2c(Cc3ccccc-23)c(-c2ccc3OCCCc3c2)c1[C@H](OC(C)(C)C)C(O)=O
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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n/an/an/a 160n/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)
BDBM50021264
PNG
(CHEMBL3287909)
Show SMILES Cc1nc2c(ccc3ccccc23)c(-c2ccc3OCCCc3c2)c1[C@H](OC(C)(C)C)C(O)=O
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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n/an/an/a 180n/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)
BDBM50021263
PNG
(CHEMBL3287908)
Show SMILES Cc1nc2ccccc2c(-c2ccc3OCCCc3c2)c1[C@H](OC(C)(C)C)C(O)=O
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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n/an/an/a 24n/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
3D
3D Structure (crystal)
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
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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n/an/an/a 31n/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