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Compile Data Set for Download or QSAR

Found 137 hits with Last Name = 'falson' and Initial = 'p'   
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
17-beta-hydroxysteroid dehydrogenase 14


(Homo sapiens (Human))		BDBM50422425
PNG
(CHEMBL4175585)
Show SMILES Oc1cc(ccc1F)C(=C)c1cccc(n1)-c1cccc(O)c1F
Show InChI InChI=1S/C42H69N5O5/c1-50-37-23-22-35-32-38(42(49)52-40(35)33-37)41(48)47-31-19-30-45-28-17-8-7-15-26-43-24-13-5-3-4-6-14-25-44-27-16-9-10-18-29-46-34-36-20-11-12-21-39(36)51-2/h11-12,20-23,32-33,35,40,43-46H,3-10,13-19,24-31,34H2,1-2H3,(H,47,48)
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 1.5n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Binding affinity to recombinant 17beta-HSD14 (unknown origin) expressed in Escherichia coli BL21 pLysS strain using E2 as substrate in presence of NA...

Eur J Med Chem 155: 61-76 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.029
BindingDB Entry DOI: 10.7270/Q23F4S76
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
17-beta-hydroxysteroid dehydrogenase 14


(Homo sapiens (Human))		BDBM50422397
PNG
(CHEMBL4176263)
Show SMILES Cc1ccc2nc(ccc2c1)C(=O)c1ccc(F)c(O)c1
Show InChI InChI=1S/C46H72N4O2/c1-47-31-17-7-5-6-8-18-32-48(2)34-20-10-12-22-36-50(40-44-24-14-16-26-46(44)52-4)38-42-29-27-41(28-30-42)37-49(35-21-11-9-19-33-47)39-43-23-13-15-25-45(43)51-3/h13-16,23-30H,5-12,17-22,31-40H2,1-4H3
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 6n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Binding affinity to recombinant 17beta-HSD14 (unknown origin) expressed in Escherichia coli BL21 pLysS strain using E2 as substrate in presence of NA...

Eur J Med Chem 155: 61-76 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.029
BindingDB Entry DOI: 10.7270/Q23F4S76
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
17-beta-hydroxysteroid dehydrogenase 14


(Homo sapiens (Human))		BDBM50422422
PNG
(CHEMBL4164239)
Show SMILES Cc1cc(ccc1O)-c1ccc2ccc(nc2c1)C(=O)c1ccc(F)c(O)c1
Show InChI InChI=1S/C40H71N5O2/c1-46-39-25-13-11-23-37(39)35-44-33-21-9-7-19-31-42-29-17-5-3-15-27-41-28-16-4-6-18-30-43-32-20-8-10-22-34-45-36-38-24-12-14-26-40(38)47-2/h11-14,23-26,41-45H,3-10,15-22,27-36H2,1-2H3
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 6n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Binding affinity to recombinant 17beta-HSD14 (unknown origin) expressed in Escherichia coli BL21 pLysS strain using E2 as substrate in presence of NA...

Eur J Med Chem 155: 61-76 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.029
BindingDB Entry DOI: 10.7270/Q23F4S76
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase 14


(Homo sapiens (Human))		BDBM50422417
PNG
(CHEMBL4165659)
Show SMILES Oc1cc(ccc1F)C(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C46H84N6O2/c1-53-45-29-17-15-27-43(45)41-51-39-25-37-49-35-23-13-11-21-33-47-31-19-9-7-5-3-4-6-8-10-20-32-48-34-22-12-14-24-36-50-38-26-40-52-42-44-28-16-18-30-46(44)54-2/h15-18,27-30,47-52H,3-14,19-26,31-42H2,1-2H3
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 6n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Binding affinity to recombinant 17beta-HSD14 (unknown origin) expressed in Escherichia coli BL21 pLysS strain using E2 as substrate in presence of NA...

Eur J Med Chem 155: 61-76 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.029
BindingDB Entry DOI: 10.7270/Q23F4S76
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase 14


(Homo sapiens (Human))		BDBM50422419
PNG
(CHEMBL4168004)
Show SMILES Oc1cc(ccc1F)C(=O)c1ccc2ccc(cc2n1)C#N
Show InChI InChI=1S/C42H68IN5O5/c1-51-37-20-18-34-31-38(42(50)53-40(34)32-37)41(49)48-29-17-28-46-26-15-8-7-13-24-44-22-11-5-3-4-6-12-23-45-25-14-9-10-16-27-47-33-35-30-36(43)19-21-39(35)52-2/h18-21,30-32,34,40,44-47H,3-17,22-29,33H2,1-2H3,(H,48,49)
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 9n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Binding affinity to recombinant 17beta-HSD14 (unknown origin) expressed in Escherichia coli BL21 pLysS strain using E2 as substrate in presence of NA...

Eur J Med Chem 155: 61-76 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.029
BindingDB Entry DOI: 10.7270/Q23F4S76
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
17-beta-hydroxysteroid dehydrogenase 14


(Homo sapiens (Human))		BDBM50422398
PNG
(CHEMBL4172463)
Show SMILES Oc1cc(ccc1F)C(=O)c1ccc2ccc(cc2n1)-c1nnn[nH]1
Show InChI InChI=1S/C45H72N4O2/c1-4-5-6-7-8-12-21-34-49(39-43-24-15-17-26-45(43)51-3)35-22-13-11-20-32-47-37-41-29-27-40(28-30-41)36-46-31-18-9-10-19-33-48-38-42-23-14-16-25-44(42)50-2/h14-17,23-30,46-48H,4-13,18-22,31-39H2,1-3H3
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 10n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Binding affinity to recombinant 17beta-HSD14 (unknown origin) expressed in Escherichia coli BL21 pLysS strain using E2 as substrate in presence of NA...

Eur J Med Chem 155: 61-76 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.029
BindingDB Entry DOI: 10.7270/Q23F4S76
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase 14


(Homo sapiens (Human))		BDBM50422416
PNG
(CHEMBL4171902)
Show SMILES Oc1cc(ccc1F)C(=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C36H60N2O4/c1-39-35-23-13-11-21-33(35)31-37-25-15-5-9-19-29-41-27-17-7-3-4-8-18-28-42-30-20-10-6-16-26-38-32-34-22-12-14-24-36(34)40-2/h11-14,21-24,37-38H,3-10,15-20,25-32H2,1-2H3
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 12n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Binding affinity to recombinant 17beta-HSD14 (unknown origin) expressed in Escherichia coli BL21 pLysS strain using E2 as substrate in presence of NA...

Eur J Med Chem 155: 61-76 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.029
BindingDB Entry DOI: 10.7270/Q23F4S76
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
17-beta-hydroxysteroid dehydrogenase 14


(Homo sapiens (Human))		BDBM50197831
PNG
(CHEMBL3949996)
Show SMILES Oc1cc(ccc1F)C(=O)c1cccc(n1)-c1cccc(O)c1F
Show InChI InChI=1S/C18H11F2NO3/c19-12-8-7-10(9-16(12)23)18(24)14-5-2-4-13(21-14)11-3-1-6-15(22)17(11)20/h1-9,22-23H
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 13n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Binding affinity to recombinant 17beta-HSD14 (unknown origin) expressed in Escherichia coli BL21 pLysS strain using E2 as substrate in presence of NA...

Eur J Med Chem 155: 61-76 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.029
BindingDB Entry DOI: 10.7270/Q23F4S76
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50569927
PNG
(CHEMBL4851961)
Show SMILES COc1cccc(CCn2c3-c4ccccc4C(=O)c3c3c(OCCCCOc4cccc5n(CCc6cccc(OC)c6)c6-c7ccccc7C(=O)c6c45)cccc23)c1
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 17n/an/an/an/an/an/an/an/a


TBA

Assay Description
Uncompetitive inhibition of human ABCG2 transfected in human HEK293 cells assessed as Ki2 for inhibition of mitoxantrone efflux measured after 30 min...

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113017
BindingDB Entry DOI: 10.7270/Q2VX0M95
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase 14


(Homo sapiens (Human))		BDBM50422421
PNG
(CHEMBL4174579)
Show SMILES OC(=O)CNc1ccc2ccc(nc2c1)C(=O)c1ccc(F)c(O)c1
Show InChI InChI=1S/C40H76N6O3/c1-2-22-39(48)46-38(35-36-23-25-37(47)26-24-36)40(49)45-34-21-33-44-32-20-14-13-19-31-43-29-17-11-8-6-4-3-5-7-10-16-28-42-30-18-12-9-15-27-41/h23-26,38,42-44,47H,2-22,27-35,41H2,1H3,(H,45,49)(H,46,48)/t38-/m1/s1
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 23n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Binding affinity to recombinant 17beta-HSD14 (unknown origin) expressed in Escherichia coli BL21 pLysS strain using E2 as substrate in presence of NA...

Eur J Med Chem 155: 61-76 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.029
BindingDB Entry DOI: 10.7270/Q23F4S76
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50569927
PNG
(CHEMBL4851961)
Show SMILES COc1cccc(CCn2c3-c4ccccc4C(=O)c3c3c(OCCCCOc4cccc5n(CCc6cccc(OC)c6)c6-c7ccccc7C(=O)c6c45)cccc23)c1
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 29n/an/an/an/an/an/an/an/a


TBA

Assay Description
Mixed inhibition of human ABCG2 transfected in human HEK293 cells assessed as Ki2 for inhibition of Hoechst33342 efflux measured after 30 mins by FAC...

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113017
BindingDB Entry DOI: 10.7270/Q2VX0M95
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase 14


(Homo sapiens (Human))		BDBM50422420
PNG
(CHEMBL4164576)
Show SMILES Nc1ccc2ccc(nc2c1)C(=O)c1ccc(F)c(O)c1
Show InChI InChI=1S/C30H56N8O2/c31-18-9-3-6-12-21-33-19-10-4-1-2-5-11-20-34-22-13-7-8-14-23-35-24-15-25-36-30(40)28-17-16-27(37-38-32)26-29(28)39/h16-17,26,33-35,39H,1-15,18-25,31H2,(H,36,40)
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 34n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Binding affinity to recombinant 17beta-HSD14 (unknown origin) expressed in Escherichia coli BL21 pLysS strain using E2 as substrate in presence of NA...

Eur J Med Chem 155: 61-76 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.029
BindingDB Entry DOI: 10.7270/Q23F4S76
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM912
PNG
((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)[C@@H](O)CC(O)=O |r|
Show InChI InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/t22-,23-,24-,25-,26-,30-,31-/m0/s1
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 36n/an/an/an/an/an/an/an/a



Universit£ de Lyon - ENS

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 recombinant protease using DABCYL-GABA-Ser-Asn-Tyr-Pro-Ile-Val-Gln-EDANS as substrate incubated for 30 mins prior to substrate ad...

Bioorg Med Chem 21: 5407-13 (2013)


Article DOI: 10.1016/j.bmc.2013.06.018
BindingDB Entry DOI: 10.7270/Q2D50QXV
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50569929
PNG
(CHEMBL4876781)
Show SMILES COc1cccc(CCn2c3-c4ccccc4C(=O)c3c3c(OCCCCCCOc4ccc5C(=O)c6c7c(CC(C)CC7=O)n(CCc7ccccc7)c6-c5c4)cccc23)c1
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 38n/an/an/an/an/an/an/an/a


TBA

Assay Description
Uncompetitive inhibition of human ABCG2 transfected in human HEK293 cells assessed as Ki2 for inhibition of mitoxantrone efflux measured after 30 min...

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113017
BindingDB Entry DOI: 10.7270/Q2VX0M95
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase 14


(Homo sapiens (Human))		BDBM50422426
PNG
(CHEMBL4169325)
Show SMILES CN(c1ccc(F)c(O)c1)c1cccc(n1)-c1cccc(O)c1F
Show InChI InChI=1S/C48H84N6O4/c1-3-25-47(56)54-45(40-42-28-30-44(55)31-29-42)48(57)53-39-24-38-51-36-22-13-12-20-34-49-32-18-10-8-6-4-5-7-9-11-19-33-50-35-21-14-15-23-37-52-41-43-26-16-17-27-46(43)58-2/h16-17,26-31,45,49-52,55H,3-15,18-25,32-41H2,1-2H3,(H,53,57)(H,54,56)/t45-/m1/s1
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 42n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Binding affinity to recombinant 17beta-HSD14 (unknown origin) expressed in Escherichia coli BL21 pLysS strain using E2 as substrate in presence of NA...

Eur J Med Chem 155: 61-76 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.029
BindingDB Entry DOI: 10.7270/Q23F4S76
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50569929
PNG
(CHEMBL4876781)
Show SMILES COc1cccc(CCn2c3-c4ccccc4C(=O)c3c3c(OCCCCCCOc4ccc5C(=O)c6c7c(CC(C)CC7=O)n(CCc7ccccc7)c6-c5c4)cccc23)c1
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 42n/an/an/an/an/an/an/an/a


TBA

Assay Description
Mixed inhibition of human ABCG2 transfected in human HEK293 cells assessed as Ki2 for inhibition of mitoxantrone efflux measured after 30 mins by FAC...

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113017
BindingDB Entry DOI: 10.7270/Q2VX0M95
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase 14


(Homo sapiens (Human))		BDBM50422427
PNG
(CHEMBL4177499)
Show SMILES Oc1cc(Nc2cccc(n2)-c2cccc(O)c2F)ccc1F
Show InChI InChI=1S/C44H62N4O2/c1-49-43-19-13-11-17-41(43)35-47-33-39-25-21-37(22-26-39)31-45-29-15-9-7-5-3-4-6-8-10-16-30-46-32-38-23-27-40(28-24-38)34-48-36-42-18-12-14-20-44(42)50-2/h11-14,17-28,45-48H,3-10,15-16,29-36H2,1-2H3
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 47n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Binding affinity to recombinant 17beta-HSD14 (unknown origin) expressed in Escherichia coli BL21 pLysS strain using E2 as substrate in presence of NA...

Eur J Med Chem 155: 61-76 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.029
BindingDB Entry DOI: 10.7270/Q23F4S76
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM912
PNG
((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)[C@@H](O)CC(O)=O |r|
Show InChI InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/t22-,23-,24-,25-,26-,30-,31-/m0/s1
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 51n/an/an/an/an/an/an/an/a



Universit£ de Lyon - ENS

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 recombinant protease using DABCYL-GABA-Ser-Asn-Tyr-Pro-Ile-Val-Gln-EDANS as substrate incubated for 30 mins prior to substrate ad...

Bioorg Med Chem 21: 5407-13 (2013)


Article DOI: 10.1016/j.bmc.2013.06.018
BindingDB Entry DOI: 10.7270/Q2D50QXV
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM912
PNG
((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)[C@@H](O)CC(O)=O |r|
Show InChI InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/t22-,23-,24-,25-,26-,30-,31-/m0/s1
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 52n/an/an/an/an/an/an/an/a



Universit£ de Lyon - ENS

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 recombinant protease using DABCYL-GABA-Ser-Asn-Tyr-Pro-Ile-Val-Gln-EDANS as substrate incubated for 30 mins prior to substrate ad...

Bioorg Med Chem 21: 5407-13 (2013)


Article DOI: 10.1016/j.bmc.2013.06.018
BindingDB Entry DOI: 10.7270/Q2D50QXV
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase 14


(Homo sapiens (Human))		BDBM50422402
PNG
(CHEMBL4171183)
Show SMILES Oc1cc(Oc2cccc(n2)-c2cccc(O)c2F)ccc1F
Show InChI InChI=1S/C48H62N4O2/c1-53-47-17-9-7-15-45(47)37-51-33-13-5-3-11-31-49-35-39-19-23-41(24-20-39)43-27-29-44(30-28-43)42-25-21-40(22-26-42)36-50-32-12-4-6-14-34-52-38-46-16-8-10-18-48(46)54-2/h7-10,15-30,49-52H,3-6,11-14,31-38H2,1-2H3
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 58n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Binding affinity to recombinant 17beta-HSD14 (unknown origin) expressed in Escherichia coli BL21 pLysS strain using E2 as substrate in presence of NA...

Eur J Med Chem 155: 61-76 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.029
BindingDB Entry DOI: 10.7270/Q23F4S76
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50569927
PNG
(CHEMBL4851961)
Show SMILES COc1cccc(CCn2c3-c4ccccc4C(=O)c3c3c(OCCCCOc4cccc5n(CCc6cccc(OC)c6)c6-c7ccccc7C(=O)c6c45)cccc23)c1
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 113n/an/an/an/an/an/an/an/a


TBA

Assay Description
Mixed inhibition of human ABCG2 transfected in human HEK293 cells assessed as Ki1 for inhibition of Hoechst33342 efflux measured after 30 mins by FAC...

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113017
BindingDB Entry DOI: 10.7270/Q2VX0M95
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase 14


(Homo sapiens (Human))		BDBM50422418
PNG
(CHEMBL4175870)
Show SMILES Oc1ccc2nc(ccc2c1)C(=O)c1ccc(F)c(O)c1
Show InChI InChI=1S/C40H72N6O2/c1-47-39-23-11-9-21-37(39)35-45-33-19-31-43-29-17-7-5-15-27-41-25-13-3-4-14-26-42-28-16-6-8-18-30-44-32-20-34-46-36-38-22-10-12-24-40(38)48-2/h9-12,21-24,41-46H,3-8,13-20,25-36H2,1-2H3
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 119n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Binding affinity to recombinant 17beta-HSD14 (unknown origin) expressed in Escherichia coli BL21 pLysS strain using E2 as substrate in presence of NA...

Eur J Med Chem 155: 61-76 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.029
BindingDB Entry DOI: 10.7270/Q23F4S76
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50569928
PNG
(CHEMBL4875810)
Show SMILES COc1cccc(CCn2c3-c4ccccc4C(=O)c3c3c(O)cccc23)c1
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 188n/an/an/an/an/an/an/an/a


TBA

Assay Description
Mixed inhibition of human ABCG2 transfected in human HEK293 cells assessed as Ki1 for inhibition of mitoxantrone efflux measured after 30 mins by FAC...

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113017
BindingDB Entry DOI: 10.7270/Q2VX0M95
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50569929
PNG
(CHEMBL4876781)
Show SMILES COc1cccc(CCn2c3-c4ccccc4C(=O)c3c3c(OCCCCCCOc4ccc5C(=O)c6c7c(CC(C)CC7=O)n(CCc7ccccc7)c6-c5c4)cccc23)c1
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 192n/an/an/an/an/an/an/an/a


TBA

Assay Description
Mixed inhibition of human ABCG2 transfected in human HEK293 cells assessed as Ki1 for inhibition of mitoxantrone efflux measured after 30 mins by FAC...

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113017
BindingDB Entry DOI: 10.7270/Q2VX0M95
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50569928
PNG
(CHEMBL4875810)
Show SMILES COc1cccc(CCn2c3-c4ccccc4C(=O)c3c3c(O)cccc23)c1
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 250n/an/an/an/an/an/an/an/a


TBA

Assay Description
Non-competitive inhibition of human ABCG2 transfected in human HEK293 cells assessed as Ki2 for inhibition of mitoxantrone efflux measured after 30 m...

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113017
BindingDB Entry DOI: 10.7270/Q2VX0M95
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50569928
PNG
(CHEMBL4875810)
Show SMILES COc1cccc(CCn2c3-c4ccccc4C(=O)c3c3c(O)cccc23)c1
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 294n/an/an/an/an/an/an/an/a


TBA

Assay Description
Mixed inhibition of human ABCG2 transfected in human HEK293 cells assessed as Ki2 for inhibition of mitoxantrone efflux measured after 30 mins by FAC...

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113017
BindingDB Entry DOI: 10.7270/Q2VX0M95
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50029739
PNG
(CHEMBL3353414)
Show SMILES CC1Cc2c(c3C(=O)c4ccccc4-c3n2CCc2ccccc2)C(=O)C1
Show InChI InChI=1S/C24H21NO2/c1-15-13-19-21(20(26)14-15)22-23(17-9-5-6-10-18(17)24(22)27)25(19)12-11-16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3
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 323n/an/an/an/an/an/an/an/a


TBA

Assay Description
Mixed inhibition of human ABCG2 transfected in human HEK293 cells assessed as Ki1 for inhibition of mitoxantrone efflux measured after 30 mins by FAC...

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113017
BindingDB Entry DOI: 10.7270/Q2VX0M95
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase 14


(Homo sapiens (Human))		BDBM50422423
PNG
(CHEMBL4160081)
Show SMILES Oc1cccc(c1F)-c1cccc(n1)C(=O)Nc1ccc(F)c(O)c1
Show InChI InChI=1S/C34H64N6O3/c1-2-16-33(42)40-32(29-30-17-19-31(41)20-18-30)34(43)39-28-15-27-38-26-14-8-7-13-25-37-24-12-6-5-11-23-36-22-10-4-3-9-21-35/h17-20,32,36-38,41H,2-16,21-29,35H2,1H3,(H,39,43)(H,40,42)/t32-/m1/s1
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 336n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Binding affinity to recombinant 17beta-HSD14 (unknown origin) expressed in Escherichia coli BL21 pLysS strain using E2 as substrate in presence of NA...

Eur J Med Chem 155: 61-76 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.029
BindingDB Entry DOI: 10.7270/Q23F4S76
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase 14


(Homo sapiens (Human))		BDBM50422399
PNG
(CHEMBL4167395)
Show SMILES Oc1cccc(c1F)-c1cccc(NC(=O)c2ccc(F)c(O)c2)n1
Show InChI InChI=1S/C19H18BrP/c1-21(20,17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3
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 686n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Binding affinity to recombinant 17beta-HSD14 (unknown origin) expressed in Escherichia coli BL21 pLysS strain using E2 as substrate in presence of NA...

Eur J Med Chem 155: 61-76 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.029
BindingDB Entry DOI: 10.7270/Q23F4S76
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50029739
PNG
(CHEMBL3353414)
Show SMILES CC1Cc2c(c3C(=O)c4ccccc4-c3n2CCc2ccccc2)C(=O)C1
Show InChI InChI=1S/C24H21NO2/c1-15-13-19-21(20(26)14-15)22-23(17-9-5-6-10-18(17)24(22)27)25(19)12-11-16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3
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 843n/an/an/an/an/an/an/an/a


TBA

Assay Description
Mixed inhibition of human ABCG2 transfected in human HEK293 cells assessed as Ki2 for inhibition of mitoxantrone efflux measured after 30 mins by FAC...

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113017
BindingDB Entry DOI: 10.7270/Q2VX0M95
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase 14


(Homo sapiens (Human))		BDBM50422424
PNG
(CHEMBL4170719)
Show SMILES CN(C(=O)c1ccc(F)c(O)c1)c1cccc(n1)-c1cccc(O)c1F
Show InChI InChI=1S/C42H76N6O2/c1-49-41-25-13-11-23-39(41)37-47-35-21-33-45-31-19-9-7-17-29-43-27-15-5-3-4-6-16-28-44-30-18-8-10-20-32-46-34-22-36-48-38-40-24-12-14-26-42(40)50-2/h11-14,23-26,43-48H,3-10,15-22,27-38H2,1-2H3
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 2.03E+3n/an/an/an/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Binding affinity to recombinant 17beta-HSD14 (unknown origin) expressed in Escherichia coli BL21 pLysS strain using E2 as substrate in presence of NA...

Eur J Med Chem 155: 61-76 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.029
BindingDB Entry DOI: 10.7270/Q23F4S76
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50495680
PNG
(CHEMBL3115093)
Show SMILES Oc1cccc(CN(N2CCCCC2)C(=O)N[C@@H](Cc2ccccc2)C=O)c1 |r|
Show InChI InChI=1S/C22H27N3O3/c26-17-20(14-18-8-3-1-4-9-18)23-22(28)25(24-12-5-2-6-13-24)16-19-10-7-11-21(27)15-19/h1,3-4,7-11,15,17,20,27H,2,5-6,12-14,16H2,(H,23,28)/t20-/m0/s1
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 1.44E+5n/an/an/an/an/an/an/an/a



Universit£ de Lyon - ENS

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 recombinant protease using DABCYL-GABA-Ser-Asn-Tyr-Pro-Ile-Val-Gln-EDANS as substrate incubated for 30 mins prior to substrate ad...

Bioorg Med Chem 21: 5407-13 (2013)


Article DOI: 10.1016/j.bmc.2013.06.018
BindingDB Entry DOI: 10.7270/Q2D50QXV
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50495686
PNG
(CHEMBL3115090)
Show SMILES O=C[C@H](Cc1ccccc1)NC(=O)N(Cc1ccccc1)N1CCCCC1 |r|
Show InChI InChI=1S/C22H27N3O2/c26-18-21(16-19-10-4-1-5-11-19)23-22(27)25(24-14-8-3-9-15-24)17-20-12-6-2-7-13-20/h1-2,4-7,10-13,18,21H,3,8-9,14-17H2,(H,23,27)/t21-/m0/s1
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 1.72E+5n/an/an/an/an/an/an/an/a



Universit£ de Lyon - ENS

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 recombinant protease using DABCYL-GABA-Ser-Asn-Tyr-Pro-Ile-Val-Gln-EDANS as substrate incubated for 30 mins prior to substrate ad...

Bioorg Med Chem 21: 5407-13 (2013)


Article DOI: 10.1016/j.bmc.2013.06.018
BindingDB Entry DOI: 10.7270/Q2D50QXV
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50495680
PNG
(CHEMBL3115093)
Show SMILES Oc1cccc(CN(N2CCCCC2)C(=O)N[C@@H](Cc2ccccc2)C=O)c1 |r|
Show InChI InChI=1S/C22H27N3O3/c26-17-20(14-18-8-3-1-4-9-18)23-22(28)25(24-12-5-2-6-13-24)16-19-10-7-11-21(27)15-19/h1,3-4,7-11,15,17,20,27H,2,5-6,12-14,16H2,(H,23,28)/t20-/m0/s1
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 2.42E+5n/an/an/an/an/an/an/an/a



Universit£ de Lyon - ENS

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 recombinant protease using DABCYL-GABA-Ser-Asn-Tyr-Pro-Ile-Val-Gln-EDANS as substrate incubated for 30 mins prior to substrate ad...

Bioorg Med Chem 21: 5407-13 (2013)


Article DOI: 10.1016/j.bmc.2013.06.018
BindingDB Entry DOI: 10.7270/Q2D50QXV
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50495686
PNG
(CHEMBL3115090)
Show SMILES O=C[C@H](Cc1ccccc1)NC(=O)N(Cc1ccccc1)N1CCCCC1 |r|
Show InChI InChI=1S/C22H27N3O2/c26-18-21(16-19-10-4-1-5-11-19)23-22(27)25(24-14-8-3-9-15-24)17-20-12-6-2-7-13-20/h1-2,4-7,10-13,18,21H,3,8-9,14-17H2,(H,23,27)/t21-/m0/s1
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 2.57E+5n/an/an/an/an/an/an/an/a



Universit£ de Lyon - ENS

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 recombinant protease using DABCYL-GABA-Ser-Asn-Tyr-Pro-Ile-Val-Gln-EDANS as substrate incubated for 30 mins prior to substrate ad...

Bioorg Med Chem 21: 5407-13 (2013)


Article DOI: 10.1016/j.bmc.2013.06.018
BindingDB Entry DOI: 10.7270/Q2D50QXV
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50495680
PNG
(CHEMBL3115093)
Show SMILES Oc1cccc(CN(N2CCCCC2)C(=O)N[C@@H](Cc2ccccc2)C=O)c1 |r|
Show InChI InChI=1S/C22H27N3O3/c26-17-20(14-18-8-3-1-4-9-18)23-22(28)25(24-12-5-2-6-13-24)16-19-10-7-11-21(27)15-19/h1,3-4,7-11,15,17,20,27H,2,5-6,12-14,16H2,(H,23,28)/t20-/m0/s1
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 2.72E+5n/an/an/an/an/an/an/an/a



Universit£ de Lyon - ENS

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 recombinant protease using DABCYL-GABA-Ser-Asn-Tyr-Pro-Ile-Val-Gln-EDANS as substrate incubated for 30 mins prior to substrate ad...

Bioorg Med Chem 21: 5407-13 (2013)


Article DOI: 10.1016/j.bmc.2013.06.018
BindingDB Entry DOI: 10.7270/Q2D50QXV
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50495686
PNG
(CHEMBL3115090)
Show SMILES O=C[C@H](Cc1ccccc1)NC(=O)N(Cc1ccccc1)N1CCCCC1 |r|
Show InChI InChI=1S/C22H27N3O2/c26-18-21(16-19-10-4-1-5-11-19)23-22(27)25(24-14-8-3-9-15-24)17-20-12-6-2-7-13-20/h1-2,4-7,10-13,18,21H,3,8-9,14-17H2,(H,23,27)/t21-/m0/s1
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 2.92E+5n/an/an/an/an/an/an/an/a



Universit£ de Lyon - ENS

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 recombinant protease using DABCYL-GABA-Ser-Asn-Tyr-Pro-Ile-Val-Gln-EDANS as substrate incubated for 30 mins prior to substrate ad...

Bioorg Med Chem 21: 5407-13 (2013)


Article DOI: 10.1016/j.bmc.2013.06.018
BindingDB Entry DOI: 10.7270/Q2D50QXV
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50495681
PNG
(CHEMBL3115092)
Show SMILES Oc1ccc(C[C@H](NC(=O)N(Cc2ccccc2)N2CCCCC2)C=O)cc1 |r|
Show InChI InChI=1S/C22H27N3O3/c26-17-20(15-18-9-11-21(27)12-10-18)23-22(28)25(24-13-5-2-6-14-24)16-19-7-3-1-4-8-19/h1,3-4,7-12,17,20,27H,2,5-6,13-16H2,(H,23,28)/t20-/m0/s1
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 3.06E+5n/an/an/an/an/an/an/an/a



Universit£ de Lyon - ENS

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 recombinant protease using DABCYL-GABA-Ser-Asn-Tyr-Pro-Ile-Val-Gln-EDANS as substrate incubated for 30 mins prior to substrate ad...

Bioorg Med Chem 21: 5407-13 (2013)


Article DOI: 10.1016/j.bmc.2013.06.018
BindingDB Entry DOI: 10.7270/Q2D50QXV
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50495684
PNG
(CHEMBL3115091)
Show SMILES O=C[C@H](Cc1ccccc1)NC(=O)N(Cc1ccccc1)N1CCOCC1 |r|
Show InChI InChI=1S/C21H25N3O3/c25-17-20(15-18-7-3-1-4-8-18)22-21(26)24(23-11-13-27-14-12-23)16-19-9-5-2-6-10-19/h1-10,17,20H,11-16H2,(H,22,26)/t20-/m0/s1
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 3.17E+5n/an/an/an/an/an/an/an/a



Universit£ de Lyon - ENS

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 recombinant protease using DABCYL-GABA-Ser-Asn-Tyr-Pro-Ile-Val-Gln-EDANS as substrate incubated for 30 mins prior to substrate ad...

Bioorg Med Chem 21: 5407-13 (2013)


Article DOI: 10.1016/j.bmc.2013.06.018
BindingDB Entry DOI: 10.7270/Q2D50QXV
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50495683
PNG
(CHEMBL3115094)
Show SMILES COc1cccc(CN(N2CCCCC2)C(=O)N[C@@H](Cc2ccccc2)C=O)c1 |r|
Show InChI InChI=1S/C23H29N3O3/c1-29-22-12-8-11-20(16-22)17-26(25-13-6-3-7-14-25)23(28)24-21(18-27)15-19-9-4-2-5-10-19/h2,4-5,8-12,16,18,21H,3,6-7,13-15,17H2,1H3,(H,24,28)/t21-/m0/s1
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 3.20E+5n/an/an/an/an/an/an/an/a



Universit£ de Lyon - ENS

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 recombinant protease using DABCYL-GABA-Ser-Asn-Tyr-Pro-Ile-Val-Gln-EDANS as substrate incubated for 30 mins prior to substrate ad...

Bioorg Med Chem 21: 5407-13 (2013)


Article DOI: 10.1016/j.bmc.2013.06.018
BindingDB Entry DOI: 10.7270/Q2D50QXV
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50495683
PNG
(CHEMBL3115094)
Show SMILES COc1cccc(CN(N2CCCCC2)C(=O)N[C@@H](Cc2ccccc2)C=O)c1 |r|
Show InChI InChI=1S/C23H29N3O3/c1-29-22-12-8-11-20(16-22)17-26(25-13-6-3-7-14-25)23(28)24-21(18-27)15-19-9-4-2-5-10-19/h2,4-5,8-12,16,18,21H,3,6-7,13-15,17H2,1H3,(H,24,28)/t21-/m0/s1
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 3.34E+5n/an/an/an/an/an/an/an/a



Universit£ de Lyon - ENS

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 recombinant protease using DABCYL-GABA-Ser-Asn-Tyr-Pro-Ile-Val-Gln-EDANS as substrate incubated for 30 mins prior to substrate ad...

Bioorg Med Chem 21: 5407-13 (2013)


Article DOI: 10.1016/j.bmc.2013.06.018
BindingDB Entry DOI: 10.7270/Q2D50QXV
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50495681
PNG
(CHEMBL3115092)
Show SMILES Oc1ccc(C[C@H](NC(=O)N(Cc2ccccc2)N2CCCCC2)C=O)cc1 |r|
Show InChI InChI=1S/C22H27N3O3/c26-17-20(15-18-9-11-21(27)12-10-18)23-22(28)25(24-13-5-2-6-14-24)16-19-7-3-1-4-8-19/h1,3-4,7-12,17,20,27H,2,5-6,13-16H2,(H,23,28)/t20-/m0/s1
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 3.42E+5n/an/an/an/an/an/an/an/a



Universit£ de Lyon - ENS

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 recombinant protease using DABCYL-GABA-Ser-Asn-Tyr-Pro-Ile-Val-Gln-EDANS as substrate incubated for 30 mins prior to substrate ad...

Bioorg Med Chem 21: 5407-13 (2013)


Article DOI: 10.1016/j.bmc.2013.06.018
BindingDB Entry DOI: 10.7270/Q2D50QXV
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50495684
PNG
(CHEMBL3115091)
Show SMILES O=C[C@H](Cc1ccccc1)NC(=O)N(Cc1ccccc1)N1CCOCC1 |r|
Show InChI InChI=1S/C21H25N3O3/c25-17-20(15-18-7-3-1-4-8-18)22-21(26)24(23-11-13-27-14-12-23)16-19-9-5-2-6-10-19/h1-10,17,20H,11-16H2,(H,22,26)/t20-/m0/s1
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 3.66E+5n/an/an/an/an/an/an/an/a



Universit£ de Lyon - ENS

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 recombinant protease using DABCYL-GABA-Ser-Asn-Tyr-Pro-Ile-Val-Gln-EDANS as substrate incubated for 30 mins prior to substrate ad...

Bioorg Med Chem 21: 5407-13 (2013)


Article DOI: 10.1016/j.bmc.2013.06.018
BindingDB Entry DOI: 10.7270/Q2D50QXV
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50495681
PNG
(CHEMBL3115092)
Show SMILES Oc1ccc(C[C@H](NC(=O)N(Cc2ccccc2)N2CCCCC2)C=O)cc1 |r|
Show InChI InChI=1S/C22H27N3O3/c26-17-20(15-18-9-11-21(27)12-10-18)23-22(28)25(24-13-5-2-6-14-24)16-19-7-3-1-4-8-19/h1,3-4,7-12,17,20,27H,2,5-6,13-16H2,(H,23,28)/t20-/m0/s1
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 3.95E+5n/an/an/an/an/an/an/an/a



Universit£ de Lyon - ENS

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 recombinant protease using DABCYL-GABA-Ser-Asn-Tyr-Pro-Ile-Val-Gln-EDANS as substrate incubated for 30 mins prior to substrate ad...

Bioorg Med Chem 21: 5407-13 (2013)


Article DOI: 10.1016/j.bmc.2013.06.018
BindingDB Entry DOI: 10.7270/Q2D50QXV
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50495685
PNG
(CHEMBL3115089)
Show SMILES CN(C)N(Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C=O |r|
Show InChI InChI=1S/C19H23N3O2/c1-21(2)22(14-17-11-7-4-8-12-17)19(24)20-18(15-23)13-16-9-5-3-6-10-16/h3-12,15,18H,13-14H2,1-2H3,(H,20,24)/t18-/m0/s1
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 4.06E+5n/an/an/an/an/an/an/an/a



Universit£ de Lyon - ENS

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 recombinant protease using DABCYL-GABA-Ser-Asn-Tyr-Pro-Ile-Val-Gln-EDANS as substrate incubated for 30 mins prior to substrate ad...

Bioorg Med Chem 21: 5407-13 (2013)


Article DOI: 10.1016/j.bmc.2013.06.018
BindingDB Entry DOI: 10.7270/Q2D50QXV
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50495683
PNG
(CHEMBL3115094)
Show SMILES COc1cccc(CN(N2CCCCC2)C(=O)N[C@@H](Cc2ccccc2)C=O)c1 |r|
Show InChI InChI=1S/C23H29N3O3/c1-29-22-12-8-11-20(16-22)17-26(25-13-6-3-7-14-25)23(28)24-21(18-27)15-19-9-4-2-5-10-19/h2,4-5,8-12,16,18,21H,3,6-7,13-15,17H2,1H3,(H,24,28)/t21-/m0/s1
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 4.10E+5n/an/an/an/an/an/an/an/a



Universit£ de Lyon - ENS

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 recombinant protease using DABCYL-GABA-Ser-Asn-Tyr-Pro-Ile-Val-Gln-EDANS as substrate incubated for 30 mins prior to substrate ad...

Bioorg Med Chem 21: 5407-13 (2013)


Article DOI: 10.1016/j.bmc.2013.06.018
BindingDB Entry DOI: 10.7270/Q2D50QXV
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50495682
PNG
(CHEMBL3115095)
Show SMILES O=C[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)N(Cc1ccccc1)N1CCCCC1 |r|
Show InChI InChI=1S/C29H33N3O2/c33-24-28(21-25-13-5-1-6-14-25)31(22-26-15-7-2-8-16-26)29(34)32(30-19-11-4-12-20-30)23-27-17-9-3-10-18-27/h1-3,5-10,13-18,24,28H,4,11-12,19-23H2/t28-/m0/s1
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 4.63E+5n/an/an/an/an/an/an/an/a



Universit£ de Lyon - ENS

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 recombinant protease using DABCYL-GABA-Ser-Asn-Tyr-Pro-Ile-Val-Gln-EDANS as substrate incubated for 30 mins prior to substrate ad...

Bioorg Med Chem 21: 5407-13 (2013)


Article DOI: 10.1016/j.bmc.2013.06.018
BindingDB Entry DOI: 10.7270/Q2D50QXV
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50495685
PNG
(CHEMBL3115089)
Show SMILES CN(C)N(Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C=O |r|
Show InChI InChI=1S/C19H23N3O2/c1-21(2)22(14-17-11-7-4-8-12-17)19(24)20-18(15-23)13-16-9-5-3-6-10-16/h3-12,15,18H,13-14H2,1-2H3,(H,20,24)/t18-/m0/s1
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 4.92E+5n/an/an/an/an/an/an/an/a



Universit£ de Lyon - ENS

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 recombinant protease using DABCYL-GABA-Ser-Asn-Tyr-Pro-Ile-Val-Gln-EDANS as substrate incubated for 30 mins prior to substrate ad...

Bioorg Med Chem 21: 5407-13 (2013)


Article DOI: 10.1016/j.bmc.2013.06.018
BindingDB Entry DOI: 10.7270/Q2D50QXV
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50495685
PNG
(CHEMBL3115089)
Show SMILES CN(C)N(Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C=O |r|
Show InChI InChI=1S/C19H23N3O2/c1-21(2)22(14-17-11-7-4-8-12-17)19(24)20-18(15-23)13-16-9-5-3-6-10-16/h3-12,15,18H,13-14H2,1-2H3,(H,20,24)/t18-/m0/s1
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 5.28E+5n/an/an/an/an/an/an/an/a



Universit£ de Lyon - ENS

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 recombinant protease using DABCYL-GABA-Ser-Asn-Tyr-Pro-Ile-Val-Gln-EDANS as substrate incubated for 30 mins prior to substrate ad...

Bioorg Med Chem 21: 5407-13 (2013)


Article DOI: 10.1016/j.bmc.2013.06.018
BindingDB Entry DOI: 10.7270/Q2D50QXV
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50495682
PNG
(CHEMBL3115095)
Show SMILES O=C[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)N(Cc1ccccc1)N1CCCCC1 |r|
Show InChI InChI=1S/C29H33N3O2/c33-24-28(21-25-13-5-1-6-14-25)31(22-26-15-7-2-8-16-26)29(34)32(30-19-11-4-12-20-30)23-27-17-9-3-10-18-27/h1-3,5-10,13-18,24,28H,4,11-12,19-23H2/t28-/m0/s1
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 9.93E+5n/an/an/an/an/an/an/an/a



Universit£ de Lyon - ENS

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 recombinant protease using DABCYL-GABA-Ser-Asn-Tyr-Pro-Ile-Val-Gln-EDANS as substrate incubated for 30 mins prior to substrate ad...

Bioorg Med Chem 21: 5407-13 (2013)


Article DOI: 10.1016/j.bmc.2013.06.018
BindingDB Entry DOI: 10.7270/Q2D50QXV
More data for this
Ligand-Target Pair
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