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Found 25 hits Enz. Inhib. hit(s) with Target = 'Gag polyprotein'   
Target
(Institution)
LigandTarget
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
Gag polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM36656
PNG
(Cyclobutylmethyl cyclic urea)
Show SMILES Nc1n[nH]c2ccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(CC4CCC4)C3=O)cc12
Show InChI InChI=1S/C32H37N5O3/c33-31-25-16-24(14-15-26(25)34-35-31)20-37-28(18-22-10-5-2-6-11-22)30(39)29(38)27(17-21-8-3-1-4-9-21)36(32(37)40)19-23-12-7-13-23/h1-6,8-11,14-16,23,27-30,38-39H,7,12-13,17-20H2,(H3,33,34,35)/t27-,28-,29+,30+/m1/s1
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n/an/a 7.80n/an/an/an/a6.5n/a



DuPont Merck Pharmaceutical Company



Assay Description
Enzyme inhibition assay using cyclic ureas to inhibit GAG polyprotein.


Chem Biol 5: 597-608 (1998)

More data for this
Ligand-Target Pair
Gag polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM36657
PNG
(2-Naphthylmethyl cyclic urea)
Show SMILES Nc1n[nH]c2ccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4ccc5ccccc5c4)C3=O)cc12
Show InChI InChI=1S/C38H37N5O3/c39-37-31-20-28(16-18-32(31)40-41-37)24-43-34(22-26-11-5-2-6-12-26)36(45)35(44)33(21-25-9-3-1-4-10-25)42(38(43)46)23-27-15-17-29-13-7-8-14-30(29)19-27/h1-20,33-36,44-45H,21-24H2,(H3,39,40,41)/t33-,34-,35+,36+/m1/s1
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n/an/a 12n/an/an/an/a6.5n/a



DuPont Merck Pharmaceutical Company



Assay Description
Enzyme inhibition assay using cyclic ureas to inhibit GAG polyprotein.


Chem Biol 5: 597-608 (1998)

More data for this
Ligand-Target Pair
Gag polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM577
PNG
((3S)-oxolan-3-yl N-[(2S,3R)-4-[(4-aminobenzene)(2-...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
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n/an/a 13n/an/an/an/a6.5n/a



DuPont Merck Pharmaceutical Company



Assay Description
Enzyme inhibition assay using cyclic ureas to inhibit GAG polyprotein.


Chem Biol 5: 597-608 (1998)

More data for this
Ligand-Target Pair
Gag polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM519
PNG
((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
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n/an/a 13.1n/an/an/an/a6.5n/a



DuPont Merck Pharmaceutical Company



Assay Description
Enzyme inhibition assay using cyclic ureas to inhibit GAG polyprotein.


Chem Biol 5: 597-608 (1998)

More data for this
Ligand-Target Pair
Gag polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM517
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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n/an/a 20n/an/an/an/a6.5n/a



DuPont Merck Pharmaceutical Company



Assay Description
Enzyme inhibition assay using cyclic ureas to inhibit GAG polyprotein.


Chem Biol 5: 597-608 (1998)

More data for this
Ligand-Target Pair
Gag polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM36655
PNG
(Cyclopropylmethyl cyclic urea)
Show SMILES Nc1n[nH]c2ccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(CC4CC4)C3=O)cc12
Show InChI InChI=1S/C31H35N5O3/c32-30-24-15-23(13-14-25(24)33-34-30)19-36-27(17-21-9-5-2-6-10-21)29(38)28(37)26(16-20-7-3-1-4-8-20)35(31(36)39)18-22-11-12-22/h1-10,13-15,22,26-29,37-38H,11-12,16-19H2,(H3,32,33,34)/t26-,27-,28+,29+/m1/s1
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n/an/a 25n/an/an/an/a6.5n/a



DuPont Merck Pharmaceutical Company



Assay Description
Enzyme inhibition assay using cyclic ureas to inhibit GAG polyprotein.


Chem Biol 5: 597-608 (1998)

More data for this
Ligand-Target Pair
Gag polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM50124714
PNG
((4R,5S,6S,7R)-1-(3-Amino-1H-indazol-5-ylmethyl)-4,...)
Show SMILES CCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]nc(N)c3c2)C1=O
Show InChI InChI=1S/C31H37N5O3/c1-2-3-16-35-26(18-21-10-6-4-7-11-21)28(37)29(38)27(19-22-12-8-5-9-13-22)36(31(35)39)20-23-14-15-25-24(17-23)30(32)34-33-25/h4-15,17,26-29,37-38H,2-3,16,18-20H2,1H3,(H3,32,33,34)/t26-,27-,28+,29+/m1/s1
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n/an/a 39.5n/an/an/an/a6.5n/a



DuPont Merck Pharmaceutical Company



Assay Description
Enzyme inhibition assay using cyclic ureas to inhibit GAG polyprotein.


Chem Biol 5: 597-608 (1998)

More data for this
Ligand-Target Pair
Gag polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM36658
PNG
(n-Pentyl cyclic urea)
Show SMILES CCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]nc(N)c3c2)C1=O
Show InChI InChI=1S/C32H39N5O3/c1-2-3-10-17-36-27(19-22-11-6-4-7-12-22)29(38)30(39)28(20-23-13-8-5-9-14-23)37(32(36)40)21-24-15-16-26-25(18-24)31(33)35-34-26/h4-9,11-16,18,27-30,38-39H,2-3,10,17,19-21H2,1H3,(H3,33,34,35)/t27-,28-,29+,30+/m1/s1
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n/an/a 41n/an/an/an/a6.5n/a



DuPont Merck Pharmaceutical Company



Assay Description
Enzyme inhibition assay using cyclic ureas to inhibit GAG polyprotein.


Chem Biol 5: 597-608 (1998)

More data for this
Ligand-Target Pair
Gag polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM36646
PNG
(DMP850)
Show SMILES Nc1n[nH]c2ccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4ccccc4)C3=O)cc12
Show InChI InChI=1S/C34H35N5O3/c35-33-27-18-26(16-17-28(27)36-37-33)22-39-30(20-24-12-6-2-7-13-24)32(41)31(40)29(19-23-10-4-1-5-11-23)38(34(39)42)21-25-14-8-3-9-15-25/h1-18,29-32,40-41H,19-22H2,(H3,35,36,37)/t29-,30-,31+,32+/m1/s1
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n/an/a 49n/an/an/an/a6.5n/a



DuPont Merck Pharmaceutical Company



Assay Description
Enzyme inhibition assay using cyclic ureas to inhibit GAG polyprotein.


Chem Biol 5: 597-608 (1998)

More data for this
Ligand-Target Pair
Gag polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM36659
PNG
(n-Hexyl cyclic urea)
Show SMILES CCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]nc(N)c3c2)C1=O
Show InChI InChI=1S/C33H41N5O3/c1-2-3-4-11-18-37-28(20-23-12-7-5-8-13-23)30(39)31(40)29(21-24-14-9-6-10-15-24)38(33(37)41)22-25-16-17-27-26(19-25)32(34)36-35-27/h5-10,12-17,19,28-31,39-40H,2-4,11,18,20-22H2,1H3,(H3,34,35,36)/t28-,29-,30+,31+/m1/s1
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n/an/a 130n/an/an/an/a6.5n/a



DuPont Merck Pharmaceutical Company



Assay Description
Enzyme inhibition assay using cyclic ureas to inhibit GAG polyprotein.


Chem Biol 5: 597-608 (1998)

More data for this
Ligand-Target Pair
Gag polyprotein


(Avian erythroblastosis virus (strain ES4))
BDBM50273882
PNG
(2-[3-chloro-3-phenylprop-2-enylidene]hydrazinecarb...)
Show SMILES NC(N)=NN=CC=C(Cl)c1ccccc1
Show InChI InChI=1S/C10H11ClN4/c11-9(6-7-14-15-10(12)13)8-4-2-1-3-5-8/h1-7H,(H4,12,13,15)
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n/an/a 900n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Antagonist activity at estrogen receptor alpha (unknown origin) expressed in human HEC1 cells assessed as inhibition of 1 nM estradiol-induced transc...


Bioorg Med Chem 16: 10075-84 (2008)

More data for this
Ligand-Target Pair
Gag polyprotein


(Avian erythroblastosis virus (strain ES4))
BDBM50273849
PNG
(1-Chloro-5,7-dimethyl-3,4-dihydronaphthalene-2-car...)
Show SMILES Cc1cc(C)c2CCC(C=NN=C(N)N)=C(Cl)c2c1
Show InChI InChI=1S/C14H17ClN4/c1-8-5-9(2)11-4-3-10(7-18-19-14(16)17)13(15)12(11)6-8/h5-7H,3-4H2,1-2H3,(H4,16,17,19)
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n/an/a 1.20E+3n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Antagonist activity at estrogen receptor alpha (unknown origin) expressed in human HEC1 cells assessed as inhibition of 1 nM estradiol-induced transc...


Bioorg Med Chem 16: 10075-84 (2008)

More data for this
Ligand-Target Pair
Gag polyprotein


(Avian erythroblastosis virus (strain ES4))
BDBM50273851
PNG
(2-[(3-chloro-1H-inden-2-yl)methylene]hydrazinecarb...)
Show SMILES NC(N)=NN=CC1=C(Cl)c2ccccc2C1
Show InChI InChI=1S/C11H11ClN4/c12-10-8(6-15-16-11(13)14)5-7-3-1-2-4-9(7)10/h1-4,6H,5H2,(H4,13,14,16)
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n/an/a 1.30E+3n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Antagonist activity at estrogen receptor alpha (unknown origin) expressed in human HEC1 cells assessed as inhibition of 1 nM estradiol-induced transc...


Bioorg Med Chem 16: 10075-84 (2008)

More data for this
Ligand-Target Pair
Gag polyprotein


(Avian erythroblastosis virus (strain ES4))
BDBM50253469
PNG
(1-Chloro-3,4-dihydronaphthalene-2-carboxaldehyde g...)
Show SMILES NC(N)=NN=CC1=C(Cl)c2ccccc2CC1
Show InChI InChI=1S/C12H13ClN4/c13-11-9(7-16-17-12(14)15)6-5-8-3-1-2-4-10(8)11/h1-4,7H,5-6H2,(H4,14,15,17)
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n/an/a 1.40E+3n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Antagonist activity at estrogen receptor alpha (unknown origin) expressed in human HEC1 cells assessed as inhibition of 1 nM estradiol-induced transc...


Bioorg Med Chem 16: 10075-84 (2008)

More data for this
Ligand-Target Pair
Gag polyprotein


(Avian erythroblastosis virus (strain ES4))
BDBM50273883
PNG
(CHEMBL460174 | beta-Chloro-alpha-methylcinnamaldeh...)
Show SMILES CC(C=NN=C(N)N)=C(Cl)c1ccccc1
Show InChI InChI=1S/C11H13ClN4/c1-8(7-15-16-11(13)14)10(12)9-5-3-2-4-6-9/h2-7H,1H3,(H4,13,14,16)
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n/an/a 1.40E+3n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Antagonist activity at estrogen receptor alpha (unknown origin) expressed in human HEC1 cells assessed as inhibition of 1 nM estradiol-induced transc...


Bioorg Med Chem 16: 10075-84 (2008)

More data for this
Ligand-Target Pair
Gag polyprotein


(Avian erythroblastosis virus (strain ES4))
BDBM50273850
PNG
(1-Chloro-3-dihydro-4-methylnaphthalene-2-carboxald...)
Show SMILES CC1CC(C=NN=C(N)N)=C(Cl)c2ccccc12
Show InChI InChI=1S/C13H15ClN4/c1-8-6-9(7-17-18-13(15)16)12(14)11-5-3-2-4-10(8)11/h2-5,7-8H,6H2,1H3,(H4,15,16,18)
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n/an/a 1.50E+3n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Antagonist activity at estrogen receptor alpha (unknown origin) expressed in human HEC1 cells assessed as inhibition of 1 nM estradiol-induced transc...


Bioorg Med Chem 16: 10075-84 (2008)

More data for this
Ligand-Target Pair
Gag polyprotein


(Avian erythroblastosis virus (strain ES4))
BDBM50273848
PNG
(1-Chloro-6-methoxy-3,4-dihydronaphthalene-2-carbox...)
Show SMILES COc1ccc2C(Cl)=C(CCc2c1)C=NN=C(N)N
Show InChI InChI=1S/C13H15ClN4O/c1-19-10-4-5-11-8(6-10)2-3-9(12(11)14)7-17-18-13(15)16/h4-7H,2-3H2,1H3,(H4,15,16,18)
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n/an/a 2.00E+3n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Antagonist activity at estrogen receptor alpha (unknown origin) expressed in human HEC1 cells assessed as inhibition of 1 nM estradiol-induced transc...


Bioorg Med Chem 16: 10075-84 (2008)

More data for this
Ligand-Target Pair
Gag polyprotein


(Avian erythroblastosis virus (strain ES4))
BDBM50273854
PNG
(1-Methoxy-3,4-dihydronaphthalene-2-carboxaldehyde ...)
Show SMILES COC1=C(CCc2ccccc12)C=NN=C(N)N
Show InChI InChI=1S/C13H16N4O/c1-18-12-10(8-16-17-13(14)15)7-6-9-4-2-3-5-11(9)12/h2-5,8H,6-7H2,1H3,(H4,14,15,17)
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n/an/a 3.10E+3n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Antagonist activity at estrogen receptor alpha (unknown origin) expressed in human HEC1 cells assessed as inhibition of 1 nM estradiol-induced transc...


Bioorg Med Chem 16: 10075-84 (2008)

More data for this
Ligand-Target Pair
Gag polyprotein


(Avian erythroblastosis virus (strain ES4))
BDBM50273852
PNG
(9-Chloro-6,7-dihydro-5-benzocycloheptene-8-carboxa...)
Show SMILES NC(N)=NN=CC1=C(Cl)c2ccccc2CCC1
Show InChI InChI=1S/C13H15ClN4/c14-12-10(8-17-18-13(15)16)6-3-5-9-4-1-2-7-11(9)12/h1-2,4,7-8H,3,5-6H2,(H4,15,16,18)
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n/an/a 3.30E+3n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Antagonist activity at estrogen receptor alpha (unknown origin) expressed in human HEC1 cells assessed as inhibition of 1 nM estradiol-induced transc...


Bioorg Med Chem 16: 10075-84 (2008)

More data for this
Ligand-Target Pair
Gag polyprotein


(Avian erythroblastosis virus (strain ES4))
BDBM50273880
PNG
(1-Phenoxy-3,4-dihydronaphthalene-2-carboxaldehyde ...)
Show SMILES NC(N)=NN=CC1=C(Oc2ccccc2)c2ccccc2CC1
Show InChI InChI=1S/C18H18N4O/c19-18(20)22-21-12-14-11-10-13-6-4-5-9-16(13)17(14)23-15-7-2-1-3-8-15/h1-9,12H,10-11H2,(H4,19,20,22)
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n/an/a 3.50E+3n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Antagonist activity at estrogen receptor alpha (unknown origin) expressed in human HEC1 cells assessed as inhibition of 1 nM estradiol-induced transc...


Bioorg Med Chem 16: 10075-84 (2008)

More data for this
Ligand-Target Pair
Gag polyprotein


(Avian erythroblastosis virus (strain ES4))
BDBM50273847
PNG
(1-Chloro-7-methoxy-3,4-dihydronaphthalene-2-carbox...)
Show SMILES COc1ccc2CCC(C=NN=C(N)N)=C(Cl)c2c1
Show InChI InChI=1S/C13H15ClN4O/c1-19-10-5-4-8-2-3-9(7-17-18-13(15)16)12(14)11(8)6-10/h4-7H,2-3H2,1H3,(H4,15,16,18)
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n/an/a 3.90E+3n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Antagonist activity at estrogen receptor alpha (unknown origin) expressed in human HEC1 cells assessed as inhibition of 1 nM estradiol-induced transc...


Bioorg Med Chem 16: 10075-84 (2008)

More data for this
Ligand-Target Pair
Gag polyprotein


(Avian erythroblastosis virus (strain ES4))
BDBM50240439
PNG
(2-(1-Naphthalenylmethylene) hydrazinecarboximidami...)
Show SMILES NC(N)=NN=Cc1cccc2ccccc12
Show InChI InChI=1S/C12H12N4/c13-12(14)16-15-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H,(H4,13,14,16)
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n/an/a 7.50E+3n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Antagonist activity at estrogen receptor alpha (unknown origin) expressed in human HEC1 cells assessed as inhibition of 1 nM estradiol-induced transc...


Bioorg Med Chem 16: 10075-84 (2008)

More data for this
Ligand-Target Pair
Gag polyprotein


(Avian erythroblastosis virus (strain ES4))
BDBM50240438
PNG
(2-(2-Naphthalenylmethylene)hydrazinecarboximidamid...)
Show SMILES NC(N)=NN=Cc1ccc2ccccc2c1
Show InChI InChI=1S/C12H12N4/c13-12(14)16-15-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H,(H4,13,14,16)
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n/an/a 7.50E+3n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Antagonist activity at estrogen receptor alpha (unknown origin) expressed in human HEC1 cells assessed as inhibition of 1 nM estradiol-induced transc...


Bioorg Med Chem 16: 10075-84 (2008)

More data for this
Ligand-Target Pair
Gag polyprotein


(Avian erythroblastosis virus (strain ES4))
BDBM50273853
PNG
(1-Bromo-3,4-dihydronaphthalene-2-carboxaldehyde gu...)
Show SMILES NC(N)=NN=CC1=C(Br)c2ccccc2CC1
Show InChI InChI=1S/C12H13BrN4/c13-11-9(7-16-17-12(14)15)6-5-8-3-1-2-4-10(8)11/h1-4,7H,5-6H2,(H4,14,15,17)
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n/an/a 7.80E+3n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Antagonist activity at estrogen receptor alpha (unknown origin) expressed in human HEC1 cells assessed as inhibition of 1 nM estradiol-induced transc...


Bioorg Med Chem 16: 10075-84 (2008)

More data for this
Ligand-Target Pair
Gag polyprotein


(Avian erythroblastosis virus (strain ES4))
BDBM50273881
PNG
(1-(1,1,1,-Trifluoromethyl)-3,4-dihydronaphthalene-...)
Show SMILES NC(N)=NN=CC1=C(c2ccccc2CC1)C(F)(F)F
Show InChI InChI=1S/C13H13F3N4/c14-13(15,16)11-9(7-19-20-12(17)18)6-5-8-3-1-2-4-10(8)11/h1-4,7H,5-6H2,(H4,17,18,20)
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n/an/a 1.20E+4n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Antagonist activity at estrogen receptor alpha (unknown origin) expressed in human HEC1 cells assessed as inhibition of 1 nM estradiol-induced transc...


Bioorg Med Chem 16: 10075-84 (2008)

More data for this
Ligand-Target Pair