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Compile Data Set for Download or QSAR

Found 62 hits with Last Name = 'kotora' and Initial = 'm'   
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
Structural capsid protein


(Human immunodeficiency virus 1)		BDBM50467395
PNG
(CHEMBL1229713)
Show SMILES CN(C(=O)[C@H](Cc1ccccc1)NC(=O)Cc1c(C)[nH]c2ccccc12)c1ccccc1 |r|
Show InChI InChI=1S/C27H27N3O2/c1-19-23(22-15-9-10-16-24(22)28-19)18-26(31)29-25(17-20-11-5-3-6-12-20)27(32)30(2)21-13-7-4-8-14-21/h3-16,25,28H,17-18H2,1-2H3,(H,29,31)/t25-/m0/s1
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 120n/an/an/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Binding affinity to HIV1 NL4-3 capsid N-terminal domain by isothermal titration calorimetry

J Med Chem 59: 545-58 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01089
BindingDB Entry DOI: 10.7270/Q2F192QN
More data for this
Ligand-Target Pair
Structural capsid protein


(Human immunodeficiency virus 1)		BDBM50500832
PNG
(CHEMBL1619186)
Show SMILES OC(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C22H16N2O2/c25-22(26)18-13-11-17(12-14-18)21-23-19(15-7-3-1-4-8-15)20(24-21)16-9-5-2-6-10-16/h1-14H,(H,23,24)(H,25,26)
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 8.50E+4n/an/an/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Binding affinity to HIV1 NL4-3 capsid at 25 degC by isothermal titration calorimetry

J Med Chem 59: 545-58 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01089
BindingDB Entry DOI: 10.7270/Q2F192QN
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM18207
PNG
((1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dih...)
Show SMILES [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |c:28,t:24|
Show InChI InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
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n/an/a 0.508n/an/an/an/an/an/a



Charles University in Prague

Curated by ChEMBL


Assay Description
Antagonist activity at glucocorticoid receptor-LBD in human U2OS cells transfected with Gal4-DBD assessed as inhibition of transactivation activity a...

J Med Chem 53: 6947-53 (2010)


Article DOI: 10.1021/jm100563h
BindingDB Entry DOI: 10.7270/Q2PC33M2
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Mineralocorticoid receptor


(Homo sapiens (Human))		BDBM19214
PNG
((1S,2R,10S,11S,14S,15R,17S)-17-hydroxy-14-(2-hydro...)
Show SMILES [H][C@@]12CC[C@H](C(=O)CO)[C@]1(C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C)C=O |t:21|
Show InChI InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1
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n/an/a 9.27n/an/an/an/an/an/a



Charles University in Prague

Curated by ChEMBL


Assay Description
Antagonist activity at mineralocorticoid receptor-LBD in human U2OS cells transfected with Gal4-DBD assessed as inhibition of transactivation activit...

J Med Chem 53: 6947-53 (2010)


Article DOI: 10.1021/jm100563h
BindingDB Entry DOI: 10.7270/Q2PC33M2
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor beta


(Homo sapiens (Human))		BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/a 10.7n/an/an/an/an/an/a



Charles University in Prague

Curated by ChEMBL


Assay Description
Antagonist activity at ERbeta-LBD in human U2OS cells transfected with Gal4-DBD assessed as inhibition of transactivation activity after 18 hrs by lu...

J Med Chem 53: 6947-53 (2010)


Article DOI: 10.1021/jm100563h
BindingDB Entry DOI: 10.7270/Q2PC33M2
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))		BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/a 21.0n/an/an/an/an/an/a



Charles University in Prague

Curated by ChEMBL


Assay Description
Antagonist activity at ERalpha-LBD in human U2OS cells transfected with Gal4-DBD assessed as inhibition of transactivation activity after 18 hrs by l...

J Med Chem 53: 6947-53 (2010)


Article DOI: 10.1021/jm100563h
BindingDB Entry DOI: 10.7270/Q2PC33M2
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Structural capsid protein


(Human immunodeficiency virus 1)		BDBM50500841
PNG
(CHEMBL3770536)
Show SMILES FCCNC(=O)c1ccc(Nc2nc(nc3ccccc23)-c2cccnc2)cc1
Show InChI InChI=1S/C22H18FN5O/c23-11-13-25-22(29)15-7-9-17(10-8-15)26-21-18-5-1-2-6-19(18)27-20(28-21)16-4-3-12-24-14-16/h1-10,12,14H,11,13H2,(H,25,29)(H,26,27,28)
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n/an/a 3.00E+3n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant N-terminal GST-tagged HIV1 NL4-3 capsid C-terminal domain (146 to 231 residues) incubated for 2 hrs by alphascreen as...

J Med Chem 59: 545-58 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01089
BindingDB Entry DOI: 10.7270/Q2F192QN
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM50417023
PNG
(CHEMBL1258901)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)\C=C\CC(F)(F)C(F)(F)C(F)(F)F |r|
Show InChI InChI=1S/C24H27F7O2/c1-20-11-7-17-16-6-4-15(32)13-14(16)3-5-18(17)19(20)8-12-21(20,33)9-2-10-22(25,26)23(27,28)24(29,30)31/h2,4,6,9,13,17-19,32-33H,3,5,7-8,10-12H2,1H3/b9-2+/t17-,18-,19+,20+,21+/m1/s1
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n/an/a 3.13E+3n/an/an/an/an/an/a



Charles University in Prague

Curated by ChEMBL


Assay Description
Antagonist activity at glucocorticoid receptor-LBD in human U2OS cells transfected with Gal4-DBD assessed as inhibition of transactivation activity a...

J Med Chem 53: 6947-53 (2010)


Article DOI: 10.1021/jm100563h
BindingDB Entry DOI: 10.7270/Q2PC33M2
More data for this
Ligand-Target Pair
Mineralocorticoid receptor


(Homo sapiens (Human))		BDBM50417023
PNG
(CHEMBL1258901)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)\C=C\CC(F)(F)C(F)(F)C(F)(F)F |r|
Show InChI InChI=1S/C24H27F7O2/c1-20-11-7-17-16-6-4-15(32)13-14(16)3-5-18(17)19(20)8-12-21(20,33)9-2-10-22(25,26)23(27,28)24(29,30)31/h2,4,6,9,13,17-19,32-33H,3,5,7-8,10-12H2,1H3/b9-2+/t17-,18-,19+,20+,21+/m1/s1
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n/an/a 3.81E+3n/an/an/an/an/an/a



Charles University in Prague

Curated by ChEMBL


Assay Description
Antagonist activity at mineralocorticoid receptor-LBD in human U2OS cells transfected with Gal4-DBD assessed as inhibition of transactivation activit...

J Med Chem 53: 6947-53 (2010)


Article DOI: 10.1021/jm100563h
BindingDB Entry DOI: 10.7270/Q2PC33M2
More data for this
Ligand-Target Pair
Structural capsid protein


(Human immunodeficiency virus 1)		BDBM50500840
PNG
(CHEMBL3769666)
Show SMILES N#Cc1ccc(Nc2nc(nc3ccccc23)-c2ccncc2)cc1
Show InChI InChI=1S/C20H13N5/c21-13-14-5-7-16(8-6-14)23-20-17-3-1-2-4-18(17)24-19(25-20)15-9-11-22-12-10-15/h1-12H,(H,23,24,25)
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n/an/a 4.00E+3n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant N-terminal GST-tagged HIV1 NL4-3 capsid C-terminal domain (146 to 231 residues) incubated for 2 hrs by alphascreen as...

J Med Chem 59: 545-58 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01089
BindingDB Entry DOI: 10.7270/Q2F192QN
More data for this
Ligand-Target Pair
Mineralocorticoid receptor


(Homo sapiens (Human))		BDBM50417030
PNG
(CHEMBL1257167)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C\C=C\CC(F)(C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C25H29F7O2/c1-21-12-8-18-17-7-5-16(33)14-15(17)4-6-19(18)20(21)9-13-22(21,34)10-2-3-11-23(26,24(27,28)29)25(30,31)32/h2-3,5,7,14,18-20,33-34H,4,6,8-13H2,1H3/b3-2+/t18-,19-,20+,21+,22+/m1/s1
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n/an/a 5.14E+3n/an/an/an/an/an/a



Charles University in Prague

Curated by ChEMBL


Assay Description
Antagonist activity at mineralocorticoid receptor-LBD in human U2OS cells transfected with Gal4-DBD assessed as inhibition of transactivation activit...

J Med Chem 53: 6947-53 (2010)


Article DOI: 10.1021/jm100563h
BindingDB Entry DOI: 10.7270/Q2PC33M2
More data for this
Ligand-Target Pair
Structural capsid protein


(Human immunodeficiency virus 1)		BDBM50500831
PNG
(CHEMBL3770825)
Show SMILES CCOC(=O)c1ccc(Nc2nc(nc3ccccc23)-c2ccncc2)cc1
Show InChI InChI=1S/C22H18N4O2/c1-2-28-22(27)16-7-9-17(10-8-16)24-21-18-5-3-4-6-19(18)25-20(26-21)15-11-13-23-14-12-15/h3-14H,2H2,1H3,(H,24,25,26)
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n/an/a 8.00E+3n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant N-terminal GST-tagged HIV1 NL4-3 capsid C-terminal domain (146 to 231 residues) incubated for 2 hrs by alphascreen as...

J Med Chem 59: 545-58 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01089
BindingDB Entry DOI: 10.7270/Q2F192QN
More data for this
Ligand-Target Pair
Structural capsid protein


(Human immunodeficiency virus 1)		BDBM50500827
PNG
(CHEMBL3770712)
Show SMILES CC(=O)c1ccc(Nc2nc(nc3ccccc23)-c2ccncc2)cc1
Show InChI InChI=1S/C21H16N4O/c1-14(26)15-6-8-17(9-7-15)23-21-18-4-2-3-5-19(18)24-20(25-21)16-10-12-22-13-11-16/h2-13H,1H3,(H,23,24,25)
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n/an/a 9.00E+3n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant N-terminal GST-tagged HIV1 NL4-3 capsid C-terminal domain (146 to 231 residues) incubated for 2 hrs by alphascreen as...

J Med Chem 59: 545-58 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01089
BindingDB Entry DOI: 10.7270/Q2F192QN
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM50417022
PNG
(CHEMBL1258783)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)\C=C\CC(F)(C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C24H27F7O2/c1-20-11-7-17-16-6-4-15(32)13-14(16)3-5-18(17)19(20)8-12-21(20,33)9-2-10-22(25,23(26,27)28)24(29,30)31/h2,4,6,9,13,17-19,32-33H,3,5,7-8,10-12H2,1H3/b9-2+/t17-,18-,19+,20+,21+/m1/s1
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n/an/a 1.36E+4n/an/an/an/an/an/a



Charles University in Prague

Curated by ChEMBL


Assay Description
Antagonist activity at glucocorticoid receptor-LBD in human U2OS cells transfected with Gal4-DBD assessed as inhibition of transactivation activity a...

J Med Chem 53: 6947-53 (2010)


Article DOI: 10.1021/jm100563h
BindingDB Entry DOI: 10.7270/Q2PC33M2
More data for this
Ligand-Target Pair
Structural capsid protein


(Human immunodeficiency virus 1)		BDBM50500843
PNG
(CHEMBL3769713)
Show SMILES CC(=O)c1ccc(Nc2nc(nc3ccccc23)-c2cccnc2)cc1
Show InChI InChI=1S/C21H16N4O/c1-14(26)15-8-10-17(11-9-15)23-21-18-6-2-3-7-19(18)24-20(25-21)16-5-4-12-22-13-16/h2-13H,1H3,(H,23,24,25)
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n/an/a 1.40E+4n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant N-terminal GST-tagged HIV1 NL4-3 capsid C-terminal domain (146 to 231 residues) incubated for 2 hrs by alphascreen as...

J Med Chem 59: 545-58 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01089
BindingDB Entry DOI: 10.7270/Q2F192QN
More data for this
Ligand-Target Pair
Structural capsid protein


(Human immunodeficiency virus 1)		BDBM50500823
PNG
(CHEMBL3770260)
Show SMILES CCOC(=O)c1ccc(Nc2nc(nc3ccccc23)-c2cccnc2C)cc1
Show InChI InChI=1S/C23H20N4O2/c1-3-29-23(28)16-10-12-17(13-11-16)25-22-19-7-4-5-9-20(19)26-21(27-22)18-8-6-14-24-15(18)2/h4-14H,3H2,1-2H3,(H,25,26,27)
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n/an/a 1.40E+4n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant N-terminal GST-tagged HIV1 NL4-3 capsid C-terminal domain (146 to 231 residues) incubated for 2 hrs by alphascreen as...

J Med Chem 59: 545-58 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01089
BindingDB Entry DOI: 10.7270/Q2F192QN
More data for this
Ligand-Target Pair
Structural capsid protein


(Human immunodeficiency virus 1)		BDBM50500829
PNG
(CHEMBL3770941)
Show SMILES CCOC(=O)c1cccc(Nc2nc(nc3ccccc23)-c2ccncc2)c1
Show InChI InChI=1S/C22H18N4O2/c1-2-28-22(27)16-6-5-7-17(14-16)24-21-18-8-3-4-9-19(18)25-20(26-21)15-10-12-23-13-11-15/h3-14H,2H2,1H3,(H,24,25,26)
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n/an/a 2.10E+4n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant N-terminal GST-tagged HIV1 NL4-3 capsid C-terminal domain (146 to 231 residues) incubated for 2 hrs by alphascreen as...

J Med Chem 59: 545-58 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01089
BindingDB Entry DOI: 10.7270/Q2F192QN
More data for this
Ligand-Target Pair
Structural capsid protein


(Human immunodeficiency virus 1)		BDBM50500820
PNG
(CHEMBL3770798)
Show SMILES CC(=O)c1cccc(Nc2nc(nc3ccccc23)-c2cccnc2)c1
Show InChI InChI=1S/C21H16N4O/c1-14(26)15-6-4-8-17(12-15)23-21-18-9-2-3-10-19(18)24-20(25-21)16-7-5-11-22-13-16/h2-13H,1H3,(H,23,24,25)
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n/an/a 3.00E+4n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant N-terminal GST-tagged HIV1 NL4-3 capsid C-terminal domain (146 to 231 residues) incubated for 2 hrs by alphascreen as...

J Med Chem 59: 545-58 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01089
BindingDB Entry DOI: 10.7270/Q2F192QN
More data for this
Ligand-Target Pair
Structural capsid protein


(Human immunodeficiency virus 1)		BDBM50500834
PNG
(CHEMBL3770739)
Show SMILES CON(C)C(=O)c1ccc(Nc2nc(nc3ccccc23)-c2cccnc2)cc1
Show InChI InChI=1S/C22H19N5O2/c1-27(29-2)22(28)15-9-11-17(12-10-15)24-21-18-7-3-4-8-19(18)25-20(26-21)16-6-5-13-23-14-16/h3-14H,1-2H3,(H,24,25,26)
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n/an/a 3.70E+4n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant N-terminal GST-tagged HIV1 NL4-3 capsid C-terminal domain (146 to 231 residues) incubated for 2 hrs by alphascreen as...

J Med Chem 59: 545-58 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01089
BindingDB Entry DOI: 10.7270/Q2F192QN
More data for this
Ligand-Target Pair
Structural capsid protein


(Human immunodeficiency virus 1)		BDBM50500828
PNG
(CHEMBL3770162)
Show SMILES CCOC(=O)c1ccccc1Nc1nc(nc2ccccc12)-c1ccncc1
Show InChI InChI=1S/C22H18N4O2/c1-2-28-22(27)17-8-4-6-10-19(17)25-21-16-7-3-5-9-18(16)24-20(26-21)15-11-13-23-14-12-15/h3-14H,2H2,1H3,(H,24,25,26)
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Charles University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant N-terminal GST-tagged HIV1 NL4-3 capsid C-terminal domain (146 to 231 residues) incubated for 2 hrs by alphascreen as...

J Med Chem 59: 545-58 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01089
BindingDB Entry DOI: 10.7270/Q2F192QN
More data for this
Ligand-Target Pair
Structural capsid protein


(Human immunodeficiency virus 1)		BDBM50500837
PNG
(CHEMBL1420370 | DNDI1417719)
Show SMILES CCOC(=O)c1ccc(Nc2nc(nc3ccccc23)-c2cccnc2)cc1
Show InChI InChI=1S/C22H18N4O2/c1-2-28-22(27)15-9-11-17(12-10-15)24-21-18-7-3-4-8-19(18)25-20(26-21)16-6-5-13-23-14-16/h3-14H,2H2,1H3,(H,24,25,26)
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Charles University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant N-terminal GST-tagged HIV1 NL4-3 capsid C-terminal domain (146 to 231 residues) incubated for 2 hrs by alphascreen as...

J Med Chem 59: 545-58 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01089
BindingDB Entry DOI: 10.7270/Q2F192QN
More data for this
Ligand-Target Pair
Structural capsid protein


(Human immunodeficiency virus 1)		BDBM50500825
PNG
(CHEMBL3769466)
Show SMILES CONC(=O)c1ccc(Nc2nc(nc3ccccc23)-c2cccnc2)cc1
Show InChI InChI=1S/C21H17N5O2/c1-28-26-21(27)14-8-10-16(11-9-14)23-20-17-6-2-3-7-18(17)24-19(25-20)15-5-4-12-22-13-15/h2-13H,1H3,(H,26,27)(H,23,24,25)
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Charles University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant N-terminal GST-tagged HIV1 NL4-3 capsid C-terminal domain (146 to 231 residues) incubated for 2 hrs by alphascreen as...

J Med Chem 59: 545-58 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01089
BindingDB Entry DOI: 10.7270/Q2F192QN
More data for this
Ligand-Target Pair
Structural capsid protein


(Human immunodeficiency virus 1)		BDBM78638
PNG
(3-[[2-(3-pyridinyl)-4-quinazolinyl]amino]benzoic a...)
Show SMILES CCOC(=O)c1cccc(Nc2nc(nc3ccccc23)-c2cccnc2)c1
Show InChI InChI=1S/C22H18N4O2/c1-2-28-22(27)15-7-5-9-17(13-15)24-21-18-10-3-4-11-19(18)25-20(26-21)16-8-6-12-23-14-16/h3-14H,2H2,1H3,(H,24,25,26)
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n/an/a 6.80E+4n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant N-terminal GST-tagged HIV1 NL4-3 capsid C-terminal domain (146 to 231 residues) incubated for 2 hrs by alphascreen as...

J Med Chem 59: 545-58 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01089
BindingDB Entry DOI: 10.7270/Q2F192QN
More data for this
Ligand-Target Pair
Structural capsid protein


(Human immunodeficiency virus 1)		BDBM50500839
PNG
(CHEMBL3770103)
Show SMILES NS(=O)(=O)c1ccc(Nc2nc(nc3ccccc23)-c2cccnc2)cc1
Show InChI InChI=1S/C19H15N5O2S/c20-27(25,26)15-9-7-14(8-10-15)22-19-16-5-1-2-6-17(16)23-18(24-19)13-4-3-11-21-12-13/h1-12H,(H2,20,25,26)(H,22,23,24)
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Charles University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant N-terminal GST-tagged HIV1 NL4-3 capsid C-terminal domain (146 to 231 residues) incubated for 2 hrs by alphascreen as...

J Med Chem 59: 545-58 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01089
BindingDB Entry DOI: 10.7270/Q2F192QN
More data for this
Ligand-Target Pair
Structural capsid protein


(Human immunodeficiency virus 1)		BDBM50500821
PNG
(CHEMBL3769485)
Show SMILES CC(O)c1ccc(Nc2nc(nc3ccccc23)-c2cccnc2)cc1
Show InChI InChI=1S/C21H18N4O/c1-14(26)15-8-10-17(11-9-15)23-21-18-6-2-3-7-19(18)24-20(25-21)16-5-4-12-22-13-16/h2-14,26H,1H3,(H,23,24,25)
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Charles University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant N-terminal GST-tagged HIV1 NL4-3 capsid C-terminal domain (146 to 231 residues) incubated for 2 hrs by alphascreen as...

J Med Chem 59: 545-58 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01089
BindingDB Entry DOI: 10.7270/Q2F192QN
More data for this
Ligand-Target Pair
Structural capsid protein


(Human immunodeficiency virus 1)		BDBM50500822
PNG
(CHEMBL3769776)
Show SMILES OC(c1ccc(Nc2nc(nc3ccccc23)-c2cccnc2)cc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C22H14F6N4O/c23-21(24,25)20(33,22(26,27)28)14-7-9-15(10-8-14)30-19-16-5-1-2-6-17(16)31-18(32-19)13-4-3-11-29-12-13/h1-12,33H,(H,30,31,32)
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Charles University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant N-terminal GST-tagged HIV1 NL4-3 capsid C-terminal domain (146 to 231 residues) incubated for 2 hrs by alphascreen as...

J Med Chem 59: 545-58 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01089
BindingDB Entry DOI: 10.7270/Q2F192QN
More data for this
Ligand-Target Pair
Structural capsid protein


(Human immunodeficiency virus 1)		BDBM50500824
PNG
(CHEMBL3769554)
Show SMILES CCOC(=O)Cc1ccc(Nc2nc(nc3ccccc23)-c2cccnc2)cc1
Show InChI InChI=1S/C23H20N4O2/c1-2-29-21(28)14-16-9-11-18(12-10-16)25-23-19-7-3-4-8-20(19)26-22(27-23)17-6-5-13-24-15-17/h3-13,15H,2,14H2,1H3,(H,25,26,27)
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Charles University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant N-terminal GST-tagged HIV1 NL4-3 capsid C-terminal domain (146 to 231 residues) incubated for 2 hrs by alphascreen as...

J Med Chem 59: 545-58 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01089
BindingDB Entry DOI: 10.7270/Q2F192QN
More data for this
Ligand-Target Pair
Structural capsid protein


(Human immunodeficiency virus 1)		BDBM50500842
PNG
(CHEMBL3770220)
Show SMILES C[S+]([O-])c1ccc(Nc2nc(nc3ccccc23)-c2ccncc2)cc1
Show InChI InChI=1S/C20H16N4OS/c1-26(25)16-8-6-15(7-9-16)22-20-17-4-2-3-5-18(17)23-19(24-20)14-10-12-21-13-11-14/h2-13H,1H3,(H,22,23,24)
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Charles University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant N-terminal GST-tagged HIV1 NL4-3 capsid C-terminal domain (146 to 231 residues) incubated for 2 hrs by alphascreen as...

J Med Chem 59: 545-58 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01089
BindingDB Entry DOI: 10.7270/Q2F192QN
More data for this
Ligand-Target Pair
Structural capsid protein


(Human immunodeficiency virus 1)		BDBM50500844
PNG
(CHEMBL3770181)
Show SMILES NC(=O)c1ccc(Nc2nc(nc3ccccc23)-c2ccncc2)cc1
Show InChI InChI=1S/C20H15N5O/c21-18(26)13-5-7-15(8-6-13)23-20-16-3-1-2-4-17(16)24-19(25-20)14-9-11-22-12-10-14/h1-12H,(H2,21,26)(H,23,24,25)
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Charles University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant N-terminal GST-tagged HIV1 NL4-3 capsid C-terminal domain (146 to 231 residues) incubated for 2 hrs by alphascreen as...

J Med Chem 59: 545-58 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01089
BindingDB Entry DOI: 10.7270/Q2F192QN
More data for this
Ligand-Target Pair
Structural capsid protein


(Human immunodeficiency virus 1)		BDBM50500838
PNG
(CHEMBL3769718)
Show SMILES OCCNC(=O)c1ccc(Nc2nc(nc3ccccc23)-c2cccnc2)cc1
Show InChI InChI=1S/C22H19N5O2/c28-13-12-24-22(29)15-7-9-17(10-8-15)25-21-18-5-1-2-6-19(18)26-20(27-21)16-4-3-11-23-14-16/h1-11,14,28H,12-13H2,(H,24,29)(H,25,26,27)
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Charles University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant N-terminal GST-tagged HIV1 NL4-3 capsid C-terminal domain (146 to 231 residues) incubated for 2 hrs by alphascreen as...

J Med Chem 59: 545-58 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01089
BindingDB Entry DOI: 10.7270/Q2F192QN
More data for this
Ligand-Target Pair
Structural capsid protein


(Human immunodeficiency virus 1)		BDBM50500826
PNG
(CHEMBL3771171)
Show SMILES CCNS(=O)(=O)c1ccc(Nc2nc(nc3ccccc23)-c2cccnc2)cc1
Show InChI InChI=1S/C21H19N5O2S/c1-2-23-29(27,28)17-11-9-16(10-12-17)24-21-18-7-3-4-8-19(18)25-20(26-21)15-6-5-13-22-14-15/h3-14,23H,2H2,1H3,(H,24,25,26)
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Charles University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant N-terminal GST-tagged HIV1 NL4-3 capsid C-terminal domain (146 to 231 residues) incubated for 2 hrs by alphascreen as...

J Med Chem 59: 545-58 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01089
BindingDB Entry DOI: 10.7270/Q2F192QN
More data for this
Ligand-Target Pair
Structural capsid protein


(Human immunodeficiency virus 1)		BDBM50500835
PNG
(CHEMBL3769471)
Show SMILES CCNC(=O)c1ccc(Nc2nc(nc3ccccc23)-c2cccnc2)cc1
Show InChI InChI=1S/C22H19N5O/c1-2-24-22(28)15-9-11-17(12-10-15)25-21-18-7-3-4-8-19(18)26-20(27-21)16-6-5-13-23-14-16/h3-14H,2H2,1H3,(H,24,28)(H,25,26,27)
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Charles University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant N-terminal GST-tagged HIV1 NL4-3 capsid C-terminal domain (146 to 231 residues) incubated for 2 hrs by alphascreen as...

J Med Chem 59: 545-58 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01089
BindingDB Entry DOI: 10.7270/Q2F192QN
More data for this
Ligand-Target Pair
Structural capsid protein


(Human immunodeficiency virus 1)		BDBM50500830
PNG
(CHEMBL3771220)
Show SMILES CS(=O)(=O)c1ccc(Nc2nc(nc3ccccc23)-c2ccncc2)cc1
Show InChI InChI=1S/C20H16N4O2S/c1-27(25,26)16-8-6-15(7-9-16)22-20-17-4-2-3-5-18(17)23-19(24-20)14-10-12-21-13-11-14/h2-13H,1H3,(H,22,23,24)
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Charles University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant N-terminal GST-tagged HIV1 NL4-3 capsid C-terminal domain (146 to 231 residues) incubated for 2 hrs by alphascreen as...

J Med Chem 59: 545-58 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01089
BindingDB Entry DOI: 10.7270/Q2F192QN
More data for this
Ligand-Target Pair
Structural capsid protein


(Human immunodeficiency virus 1)		BDBM50239310
PNG
(CHEMBL3770841)
Show SMILES OC(=O)c1ccc(Nc2nc(nc3ccccc23)-c2ccncc2)cc1
Show InChI InChI=1S/C20H14N4O2/c25-20(26)14-5-7-15(8-6-14)22-19-16-3-1-2-4-17(16)23-18(24-19)13-9-11-21-12-10-13/h1-12H,(H,25,26)(H,22,23,24)
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Charles University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant N-terminal GST-tagged HIV1 NL4-3 capsid C-terminal domain (146 to 231 residues) incubated for 2 hrs by alphascreen as...

J Med Chem 59: 545-58 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01089
BindingDB Entry DOI: 10.7270/Q2F192QN
More data for this
Ligand-Target Pair
Structural capsid protein


(Human immunodeficiency virus 1)		BDBM50500833
PNG
(CHEMBL3771100)
Show SMILES OC(c1ccc(Nc2nc(nc3ccccc23)-c2cccnc2)cc1)C(F)(F)F
Show InChI InChI=1S/C21H15F3N4O/c22-21(23,24)18(29)13-7-9-15(10-8-13)26-20-16-5-1-2-6-17(16)27-19(28-20)14-4-3-11-25-12-14/h1-12,18,29H,(H,26,27,28)
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Charles University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant N-terminal GST-tagged HIV1 NL4-3 capsid C-terminal domain (146 to 231 residues) incubated for 2 hrs by alphascreen as...

J Med Chem 59: 545-58 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01089
BindingDB Entry DOI: 10.7270/Q2F192QN
More data for this
Ligand-Target Pair
Structural capsid protein


(Human immunodeficiency virus 1)		BDBM50500836
PNG
(CHEMBL3770605)
Show SMILES FC(F)(F)C(=O)c1ccc(Nc2nc(nc3ccccc23)-c2cccnc2)cc1
Show InChI InChI=1S/C21H13F3N4O/c22-21(23,24)18(29)13-7-9-15(10-8-13)26-20-16-5-1-2-6-17(16)27-19(28-20)14-4-3-11-25-12-14/h1-12H,(H,26,27,28)
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Charles University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant N-terminal GST-tagged HIV1 NL4-3 capsid C-terminal domain (146 to 231 residues) incubated for 2 hrs by alphascreen as...

J Med Chem 59: 545-58 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01089
BindingDB Entry DOI: 10.7270/Q2F192QN
More data for this
Ligand-Target Pair
Structural capsid protein


(Human immunodeficiency virus 1)		BDBM50500831
PNG
(CHEMBL3770825)
Show SMILES CCOC(=O)c1ccc(Nc2nc(nc3ccccc23)-c2ccncc2)cc1
Show InChI InChI=1S/C22H18N4O2/c1-2-28-22(27)16-7-9-17(10-8-16)24-21-18-5-3-4-6-19(18)25-20(26-21)15-11-13-23-14-12-15/h3-14H,2H2,1H3,(H,24,25,26)
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n/an/an/a 135n/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Binding affinity to full length HIV1 NL4-3 dimeric capsid (1 to 231 residues) by isothermal titration calorimetry

J Med Chem 59: 545-58 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01089
BindingDB Entry DOI: 10.7270/Q2F192QN
More data for this
Ligand-Target Pair
Structural capsid protein


(Human immunodeficiency virus 1)		BDBM50500831
PNG
(CHEMBL3770825)
Show SMILES CCOC(=O)c1ccc(Nc2nc(nc3ccccc23)-c2ccncc2)cc1
Show InChI InChI=1S/C22H18N4O2/c1-2-28-22(27)16-7-9-17(10-8-16)24-21-18-5-3-4-6-19(18)25-20(26-21)15-11-13-23-14-12-15/h3-14H,2H2,1H3,(H,24,25,26)
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Charles University

Curated by ChEMBL


Assay Description
Binding affinity to HIV1 NL4-3 dimeric capsid C-terminal domain (146 to 231 residues) by isothermal titration calorimetry

J Med Chem 59: 545-58 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01089
BindingDB Entry DOI: 10.7270/Q2F192QN
More data for this
Ligand-Target Pair
Structural capsid protein


(Human immunodeficiency virus 1)		BDBM50500831
PNG
(CHEMBL3770825)
Show SMILES CCOC(=O)c1ccc(Nc2nc(nc3ccccc23)-c2ccncc2)cc1
Show InChI InChI=1S/C22H18N4O2/c1-2-28-22(27)16-7-9-17(10-8-16)24-21-18-5-3-4-6-19(18)25-20(26-21)15-11-13-23-14-12-15/h3-14H,2H2,1H3,(H,24,25,26)
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Charles University

Curated by ChEMBL


Assay Description
Binding affinity to full length HIV1 NL4-3 capsid (1 to 231 residues) by isothermal titration calorimetry

J Med Chem 59: 545-58 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01089
BindingDB Entry DOI: 10.7270/Q2F192QN
More data for this
Ligand-Target Pair
Structural capsid protein


(Human immunodeficiency virus 1)		BDBM50467395
PNG
(CHEMBL1229713)
Show SMILES CN(C(=O)[C@H](Cc1ccccc1)NC(=O)Cc1c(C)[nH]c2ccccc12)c1ccccc1 |r|
Show InChI InChI=1S/C27H27N3O2/c1-19-23(22-15-9-10-16-24(22)28-19)18-26(31)29-25(17-20-11-5-3-6-12-20)27(32)30(2)21-13-7-4-8-14-21/h3-16,25,28H,17-18H2,1-2H3,(H,29,31)/t25-/m0/s1
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Charles University

Curated by ChEMBL


Assay Description
Binding affinity to HIV1 NL4-3 capsid N-terminal domain by isothermal titration calorimetry

J Med Chem 59: 545-58 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01089
BindingDB Entry DOI: 10.7270/Q2F192QN
More data for this
Ligand-Target Pair
Structural capsid protein


(Human immunodeficiency virus 1)		BDBM50467395
PNG
(CHEMBL1229713)
Show SMILES CN(C(=O)[C@H](Cc1ccccc1)NC(=O)Cc1c(C)[nH]c2ccccc12)c1ccccc1 |r|
Show InChI InChI=1S/C27H27N3O2/c1-19-23(22-15-9-10-16-24(22)28-19)18-26(31)29-25(17-20-11-5-3-6-12-20)27(32)30(2)21-13-7-4-8-14-21/h3-16,25,28H,17-18H2,1-2H3,(H,29,31)/t25-/m0/s1
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n/an/an/a 2.80E+3n/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Binding affinity to full length HIV1 NL4-3 capsid by isothermal titration calorimetry

J Med Chem 59: 545-58 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01089
BindingDB Entry DOI: 10.7270/Q2F192QN
More data for this
Ligand-Target Pair
Structural capsid protein


(Human immunodeficiency virus 1)		BDBM50500819
PNG
(CHEMBL3770010)
Show SMILES CC[C@H](C)[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N1CCC[C@H]1C(N)=O |r|
Show InChI InChI=1S/C69H97N13O21/c1-8-37(6)57(70)68(102)81-58(38(7)83)69(103)80-49(29-39-13-10-9-11-14-39)64(98)73-44(24-25-54(87)88)61(95)78-50(32-55(89)90)66(100)75-45(27-35(2)3)62(96)74-46(28-36(4)5)63(97)79-51(33-56(91)92)67(101)77-48(31-41-18-22-43(85)23-19-41)65(99)76-47(30-40-16-20-42(84)21-17-40)60(94)72-34-53(86)82-26-12-15-52(82)59(71)93/h9-11,13-14,16-23,35-38,44-52,57-58,83-85H,8,12,15,24-34,70H2,1-7H3,(H2,71,93)(H,72,94)(H,73,98)(H,74,96)(H,75,100)(H,76,99)(H,77,101)(H,78,95)(H,79,97)(H,80,103)(H,81,102)(H,87,88)(H,89,90)(H,91,92)/t37-,38+,44-,45-,46-,47-,48-,49-,50-,51-,52-,57-,58-/m0/s1
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n/an/an/a 3.00E+3n/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Binding affinity to HIV1 NL4-3 capsid C-terminal domain (146 to 231 residues) by isothermal titration calorimetry

J Med Chem 59: 545-58 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01089
BindingDB Entry DOI: 10.7270/Q2F192QN
More data for this
Ligand-Target Pair
Structural capsid protein


(Human immunodeficiency virus 1)		BDBM50500819
PNG
(CHEMBL3770010)
Show SMILES CC[C@H](C)[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N1CCC[C@H]1C(N)=O |r|
Show InChI InChI=1S/C69H97N13O21/c1-8-37(6)57(70)68(102)81-58(38(7)83)69(103)80-49(29-39-13-10-9-11-14-39)64(98)73-44(24-25-54(87)88)61(95)78-50(32-55(89)90)66(100)75-45(27-35(2)3)62(96)74-46(28-36(4)5)63(97)79-51(33-56(91)92)67(101)77-48(31-41-18-22-43(85)23-19-41)65(99)76-47(30-40-16-20-42(84)21-17-40)60(94)72-34-53(86)82-26-12-15-52(82)59(71)93/h9-11,13-14,16-23,35-38,44-52,57-58,83-85H,8,12,15,24-34,70H2,1-7H3,(H2,71,93)(H,72,94)(H,73,98)(H,74,96)(H,75,100)(H,76,99)(H,77,101)(H,78,95)(H,79,97)(H,80,103)(H,81,102)(H,87,88)(H,89,90)(H,91,92)/t37-,38+,44-,45-,46-,47-,48-,49-,50-,51-,52-,57-,58-/m0/s1
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n/an/an/a 4.00E+3n/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Binding affinity to full length HIV1 NL4-3 capsid (1 to 231 residues) by isothermal titration calorimetry

J Med Chem 59: 545-58 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01089
BindingDB Entry DOI: 10.7270/Q2F192QN
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50417029
PNG
(CHEMBL1257168)
Show SMILES COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)\C=C\CC(F)(F)C(F)(F)C(F)(F)F)[C@@H]3CCc2c1 |r|
Show InChI InChI=1S/C25H29F7O2/c1-21-12-8-18-17-7-5-16(34-2)14-15(17)4-6-19(18)20(21)9-13-22(21,33)10-3-11-23(26,27)24(28,29)25(30,31)32/h3,5,7,10,14,18-20,33H,4,6,8-9,11-13H2,1-2H3/b10-3+/t18-,19-,20+,21+,22+/m1/s1
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n/an/an/an/a 4.03E+3n/an/an/an/a



Charles University in Prague

Curated by ChEMBL


Assay Description
Agonist activity at ERalpha-LBD in human U2OS cells transfected with Gal4-DBD assessed as increase of transactivation activity after 18 hrs by lucife...

J Med Chem 53: 6947-53 (2010)


Article DOI: 10.1021/jm100563h
BindingDB Entry DOI: 10.7270/Q2PC33M2
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50417027
PNG
(CHEMBL1256103)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C\C=C\CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F |r|
Show InChI InChI=1S/C28H29F13O2/c1-21-12-8-18-17-7-5-16(42)14-15(17)4-6-19(18)20(21)9-13-22(21,43)10-2-3-11-23(29,30)24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)41/h2-3,5,7,14,18-20,42-43H,4,6,8-13H2,1H3/b3-2+/t18-,19-,20+,21+,22+/m1/s1
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n/an/an/an/a 1.03E+3n/an/an/an/a



Charles University in Prague

Curated by ChEMBL


Assay Description
Agonist activity at ERalpha-LBD in human U2OS cells transfected with Gal4-DBD assessed as increase of transactivation activity after 18 hrs by lucife...

J Med Chem 53: 6947-53 (2010)


Article DOI: 10.1021/jm100563h
BindingDB Entry DOI: 10.7270/Q2PC33M2
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50417022
PNG
(CHEMBL1258783)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)\C=C\CC(F)(C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C24H27F7O2/c1-20-11-7-17-16-6-4-15(32)13-14(16)3-5-18(17)19(20)8-12-21(20,33)9-2-10-22(25,23(26,27)28)24(29,30)31/h2,4,6,9,13,17-19,32-33H,3,5,7-8,10-12H2,1H3/b9-2+/t17-,18-,19+,20+,21+/m1/s1
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n/an/an/an/a 9.95E+3n/an/an/an/a



Charles University in Prague

Curated by ChEMBL


Assay Description
Agonist activity at ERalpha-LBD in human U2OS cells transfected with Gal4-DBD assessed as increase of transactivation activity after 18 hrs by lucife...

J Med Chem 53: 6947-53 (2010)


Article DOI: 10.1021/jm100563h
BindingDB Entry DOI: 10.7270/Q2PC33M2
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/an/an/a 2.77n/an/an/an/a



Charles University in Prague

Curated by ChEMBL


Assay Description
Agonist activity at ERalpha-LBD in human U2OS cells transfected with Gal4-DBD assessed as increase of transactivation activity after 18 hrs by lucife...

J Med Chem 53: 6947-53 (2010)


Article DOI: 10.1021/jm100563h
BindingDB Entry DOI: 10.7270/Q2PC33M2
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor beta


(Homo sapiens (Human))		BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/an/an/a 0.458n/an/an/an/a



Charles University in Prague

Curated by ChEMBL


Assay Description
Agonist activity at ERbeta-LBD in human U2OS cells transfected with Gal4-DBD assessed as increase of transactivation activity after 18 hrs by lucifer...

J Med Chem 53: 6947-53 (2010)


Article DOI: 10.1021/jm100563h
BindingDB Entry DOI: 10.7270/Q2PC33M2
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))		BDBM50417028
PNG
(CHEMBL1258902)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C\C=C\CC(F)(F)C(F)(F)C(F)(F)F |r|
Show InChI InChI=1S/C25H29F7O2/c1-21-12-8-18-17-7-5-16(33)14-15(17)4-6-19(18)20(21)9-13-22(21,34)10-2-3-11-23(26,27)24(28,29)25(30,31)32/h2-3,5,7,14,18-20,33-34H,4,6,8-13H2,1H3/b3-2+/t18-,19-,20+,21+,22+/m1/s1
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n/an/an/an/a 485n/an/an/an/a



Charles University in Prague

Curated by ChEMBL


Assay Description
Agonist activity at ERalpha-LBD in human U2OS cells transfected with Gal4-DBD assessed as increase of transactivation activity after 18 hrs by lucife...

J Med Chem 53: 6947-53 (2010)


Article DOI: 10.1021/jm100563h
BindingDB Entry DOI: 10.7270/Q2PC33M2
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50417030
PNG
(CHEMBL1257167)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C\C=C\CC(F)(C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C25H29F7O2/c1-21-12-8-18-17-7-5-16(33)14-15(17)4-6-19(18)20(21)9-13-22(21,34)10-2-3-11-23(26,24(27,28)29)25(30,31)32/h2-3,5,7,14,18-20,33-34H,4,6,8-13H2,1H3/b3-2+/t18-,19-,20+,21+,22+/m1/s1
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n/an/an/an/a 403n/an/an/an/a



Charles University in Prague

Curated by ChEMBL


Assay Description
Agonist activity at ERalpha-LBD in human U2OS cells transfected with Gal4-DBD assessed as increase of transactivation activity after 18 hrs by lucife...

J Med Chem 53: 6947-53 (2010)


Article DOI: 10.1021/jm100563h
BindingDB Entry DOI: 10.7270/Q2PC33M2
More data for this
Ligand-Target Pair
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