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Compile Data Set for Download or QSAR

Found 113 hits with Last Name = 'quintero' and Initial = 'c'   
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
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50220746
PNG
(CHEMBL292189)
Show SMILES Cc1[nH]c(=O)n(CCCN2CCN(CC2)c2ccccc2OCC(F)(F)F)c(=O)c1C
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0.0398n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1873-8 (2003)


BindingDB Entry DOI: 10.7270/Q2S46V50
More data for this
Ligand-Target Pair
HIV-1 Protease Mutant (V82I)


(Human immunodeficiency virus type 1)
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 |r|
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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0.0520 -59.7n/an/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Proc Natl Acad Sci U S A 91: 4096-100 (1994)


Article DOI: 10.1073/pnas.91.9.4096
BindingDB Entry DOI: 10.7270/Q23F4MS9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50220747
PNG
(CHEMBL56863)
Show SMILES FC(F)(F)COc1ccccc1N1CCN(CCCn2c(=O)[nH]c3ccccc3c2=O)CC1
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0.0631n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1873-8 (2003)


BindingDB Entry DOI: 10.7270/Q2S46V50
More data for this
Ligand-Target Pair
HIV-1 Protease Mutant (L76M)


(Human immunodeficiency virus type 1)
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 |r|
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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0.114 -57.7n/an/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Proc Natl Acad Sci U S A 91: 4096-100 (1994)


Article DOI: 10.1073/pnas.91.9.4096
BindingDB Entry DOI: 10.7270/Q23F4MS9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50220750
PNG
(CHEMBL55695)
Show SMILES Cc1c[nH]c(=O)n(CCCCN2CCN(CC2)c2ccc(F)cc2OCC(F)(F)F)c1=O
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0.158n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1873-8 (2003)


BindingDB Entry DOI: 10.7270/Q2S46V50
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50220788
PNG
(CHEMBL417954)
Show SMILES Fc1ccc(N2CCN(CCCn3c(=O)[nH]cc(F)c3=O)CC2)c(OCC(F)(F)F)c1
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0.251n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1873-8 (2003)


BindingDB Entry DOI: 10.7270/Q2S46V50
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50160161
PNG
(5-Methyl-3-(3-{4-[2-(2,2,2-trifluoro-ethoxy)-pheny...)
Show SMILES Cc1c[nH]c(=O)n(CCCN2CCN(CC2)c2ccccc2OCC(F)(F)F)c1=O
Show InChI InChI=1S/C20H25F3N4O3/c1-15-13-24-19(29)27(18(15)28)8-4-7-25-9-11-26(12-10-25)16-5-2-3-6-17(16)30-14-20(21,22)23/h2-3,5-6,13H,4,7-12,14H2,1H3,(H,24,29)
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0.251n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1873-8 (2003)


BindingDB Entry DOI: 10.7270/Q2S46V50
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50220744
PNG
(CHEMBL55290)
Show SMILES Cc1n[nH]c(=O)n(CCCN2CCN(CC2)c2ccccc2OCC(F)(F)F)c1=O
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0.316n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1873-8 (2003)


BindingDB Entry DOI: 10.7270/Q2S46V50
More data for this
Ligand-Target Pair
HIV-1 Protease Mutant (I50L)


(Human immunodeficiency virus type 1)
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 |r|
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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0.323 -55.1n/an/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Proc Natl Acad Sci U S A 91: 4096-100 (1994)


Article DOI: 10.1073/pnas.91.9.4096
BindingDB Entry DOI: 10.7270/Q23F4MS9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
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 |r|
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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0.358 -54.8n/an/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Proc Natl Acad Sci U S A 91: 4096-100 (1994)


Article DOI: 10.1073/pnas.91.9.4096
BindingDB Entry DOI: 10.7270/Q23F4MS9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50220785
PNG
(CHEMBL293149)
Show SMILES Cc1c[nH]c(=O)n(CCN2CCN(CC2)c2ccc(F)cc2OCC(F)(F)F)c1=O
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0.501n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1873-8 (2003)


BindingDB Entry DOI: 10.7270/Q2S46V50
More data for this
Ligand-Target Pair
HIV-1 Protease Mutant (L23I)


(Human immunodeficiency virus type 1)
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 |r|
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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0.585 -53.6n/an/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Proc Natl Acad Sci U S A 91: 4096-100 (1994)


Article DOI: 10.1073/pnas.91.9.4096
BindingDB Entry DOI: 10.7270/Q23F4MS9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50220782
PNG
(CHEMBL53675)
Show SMILES CCc1c[nH]c(=O)n(CCCN2CCN(CC2)c2ccc(F)cc2OCC(F)(F)F)c1=O
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0.794n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1873-8 (2003)


BindingDB Entry DOI: 10.7270/Q2S46V50
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50220786
PNG
(CHEMBL55629)
Show SMILES Cc1c[nH]c(=O)n(CC2(CN3CCN(CC3)c3ccccc3OCC(F)(F)F)CC2)c1=O
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0.794n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1873-8 (2003)


BindingDB Entry DOI: 10.7270/Q2S46V50
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50220748
PNG
(CHEMBL59153)
Show SMILES Fc1ccc(N2CCN(CCCN3C(=O)CCNC3=O)CC2)c(OCC(F)(F)F)c1
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1n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1873-8 (2003)


BindingDB Entry DOI: 10.7270/Q2S46V50
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50220779
PNG
(CHEMBL298838)
Show SMILES Fc1ccc(N2CCN(CCCn3c(=O)[nH]cc(Cl)c3=O)CC2)c(OCC(F)(F)F)c1
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1n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1873-8 (2003)


BindingDB Entry DOI: 10.7270/Q2S46V50
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50160152
PNG
(3-(3-{3-[4-Fluoro-2-(2,2,2-trifluoro-ethoxy)-pheny...)
Show SMILES Cc1c[nH]c(=O)n(CCCN2CCN(CC2)c2ccc(F)cc2OCC(F)(F)F)c1=O
Show InChI InChI=1S/C20H24F4N4O3/c1-14-12-25-19(30)28(18(14)29)6-2-5-26-7-9-27(10-8-26)16-4-3-15(21)11-17(16)31-13-20(22,23)24/h3-4,11-12H,2,5-10,13H2,1H3,(H,25,30)
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1.30n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1873-8 (2003)


BindingDB Entry DOI: 10.7270/Q2S46V50
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50220780
PNG
(CHEMBL299452)
Show SMILES Fc1ccc(N2CCN(CCCn3c(=O)cc[nH]c3=O)CC2)c(OCC(F)(F)F)c1
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1.30n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1873-8 (2003)


BindingDB Entry DOI: 10.7270/Q2S46V50
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50220787
PNG
(CHEMBL418112)
Show SMILES COc1c[nH]c(=O)n(CCCN2CCN(CC2)c2ccc(F)cc2OCC(F)(F)F)c1=O
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1.60n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1873-8 (2003)


BindingDB Entry DOI: 10.7270/Q2S46V50
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50220773
PNG
(CHEMBL56489)
Show SMILES Cc1cc(=O)n(CCCN2CCN(CC2)c2ccc(F)cc2OCC(F)(F)F)c(=O)[nH]1
Show InChI InChI=1S/C20H24F4N4O3/c1-14-11-18(29)28(19(30)25-14)6-2-5-26-7-9-27(10-8-26)16-4-3-15(21)12-17(16)31-13-20(22,23)24/h3-4,11-12H,2,5-10,13H2,1H3,(H,25,30)
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1.60n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1873-8 (2003)


BindingDB Entry DOI: 10.7270/Q2S46V50
More data for this
Ligand-Target Pair
Alpha adrenergic receptor (1a and 1d)


(Homo sapiens (Human))
BDBM50220747
PNG
(CHEMBL56863)
Show SMILES FC(F)(F)COc1ccccc1N1CCN(CCCn2c(=O)[nH]c3ccccc3c2=O)CC1
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2n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1873-8 (2003)


BindingDB Entry DOI: 10.7270/Q2S46V50
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50220749
PNG
(CHEMBL292403)
Show SMILES Cc1cn(CCCN2CCN(CC2)c2ccccc2OCC(F)(F)F)c(=O)[nH]c1=O
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2n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1873-8 (2003)


BindingDB Entry DOI: 10.7270/Q2S46V50
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50220742
PNG
(CHEMBL57740)
Show SMILES CC(C)c1c[nH]c(=O)n(CCCN2CCN(CC2)c2ccc(F)cc2OCC(F)(F)F)c1=O
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2.5n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1873-8 (2003)


BindingDB Entry DOI: 10.7270/Q2S46V50
More data for this
Ligand-Target Pair
Alpha adrenergic receptor (1a and 1d)


(Homo sapiens (Human))
BDBM50220785
PNG
(CHEMBL293149)
Show SMILES Cc1c[nH]c(=O)n(CCN2CCN(CC2)c2ccc(F)cc2OCC(F)(F)F)c1=O
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2.5n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1873-8 (2003)


BindingDB Entry DOI: 10.7270/Q2S46V50
More data for this
Ligand-Target Pair
HIV-1 Protease Mutant (V32I)


(Human immunodeficiency virus type 1)
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 |r|
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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2.64 -49.8n/an/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Proc Natl Acad Sci U S A 91: 4096-100 (1994)


Article DOI: 10.1073/pnas.91.9.4096
BindingDB Entry DOI: 10.7270/Q23F4MS9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease Mutant (L23V)


(Human immunodeficiency virus type 1)
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 |r|
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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2.81 -49.6n/an/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Proc Natl Acad Sci U S A 91: 4096-100 (1994)


Article DOI: 10.1073/pnas.91.9.4096
BindingDB Entry DOI: 10.7270/Q23F4MS9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease Mutant (I84V)


(Human immunodeficiency virus type 1)
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 |r|
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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3.11 -49.4n/an/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Proc Natl Acad Sci U S A 91: 4096-100 (1994)


Article DOI: 10.1073/pnas.91.9.4096
BindingDB Entry DOI: 10.7270/Q23F4MS9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-2 Protease


(Human immunodeficiency virus type 2)
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 |r|
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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3.32 -49.2n/an/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Proc Natl Acad Sci U S A 91: 4096-100 (1994)


Article DOI: 10.1073/pnas.91.9.4096
BindingDB Entry DOI: 10.7270/Q23F4MS9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50220784
PNG
(CHEMBL417758)
Show SMILES Cc1c[nH]c(=O)n(CC(C)(C)CN2CCN(CC2)c2ccccc2OCC(F)(F)F)c1=O
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4n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1873-8 (2003)


BindingDB Entry DOI: 10.7270/Q2S46V50
More data for this
Ligand-Target Pair
Alpha adrenergic receptor (1a and 1d)


(Homo sapiens (Human))
BDBM50220746
PNG
(CHEMBL292189)
Show SMILES Cc1[nH]c(=O)n(CCCN2CCN(CC2)c2ccccc2OCC(F)(F)F)c(=O)c1C
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5n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1873-8 (2003)


BindingDB Entry DOI: 10.7270/Q2S46V50
More data for this
Ligand-Target Pair
Adrenergic receptor alpha


(Homo sapiens (Human))
BDBM50220747
PNG
(CHEMBL56863)
Show SMILES FC(F)(F)COc1ccccc1N1CCN(CCCn2c(=O)[nH]c3ccccc3c2=O)CC1
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5n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1873-8 (2003)


BindingDB Entry DOI: 10.7270/Q2S46V50
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50220743
PNG
(CHEMBL56375)
Show SMILES [H][C@@]1(O)NC(=O)N(CCCN2CCN(CC2)c2ccc(F)cc2OCC(F)(F)F)C(=O)[C@]1(C)O
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5n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1873-8 (2003)


BindingDB Entry DOI: 10.7270/Q2S46V50
More data for this
Ligand-Target Pair
Adrenergic receptor alpha


(Homo sapiens (Human))
BDBM50220745
PNG
(CHEMBL301650)
Show SMILES FC(F)(F)COc1ccccc1N1CCN(CCCn2c(=O)[nH]cc(c2=O)C(F)(F)F)CC1
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6.30n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1873-8 (2003)


BindingDB Entry DOI: 10.7270/Q2S46V50
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50220783
PNG
(CHEMBL291951)
Show SMILES CN(C)c1c[nH]c(=O)n(CCCN2CCN(CC2)c2ccc(F)cc2OCC(F)(F)F)c1=O
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6.30n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1873-8 (2003)


BindingDB Entry DOI: 10.7270/Q2S46V50
More data for this
Ligand-Target Pair
HIV-1 Protease Mutant (I47L)


(Human immunodeficiency virus type 1)
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 |r|
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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6.62 -47.5n/an/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Proc Natl Acad Sci U S A 91: 4096-100 (1994)


Article DOI: 10.1073/pnas.91.9.4096
BindingDB Entry DOI: 10.7270/Q23F4MS9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50220781
PNG
(CHEMBL55645)
Show SMILES OCc1c[nH]c(=O)n(CCCN2CCN(CC2)c2ccc(F)cc2OCC(F)(F)F)c1=O
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7.90n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1873-8 (2003)


BindingDB Entry DOI: 10.7270/Q2S46V50
More data for this
Ligand-Target Pair
Alpha adrenergic receptor (1a and 1d)


(Homo sapiens (Human))
BDBM50220744
PNG
(CHEMBL55290)
Show SMILES Cc1n[nH]c(=O)n(CCCN2CCN(CC2)c2ccccc2OCC(F)(F)F)c1=O
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7.90n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1873-8 (2003)


BindingDB Entry DOI: 10.7270/Q2S46V50
More data for this
Ligand-Target Pair
Alpha adrenergic receptor (1a and 1d)


(Homo sapiens (Human))
BDBM50220779
PNG
(CHEMBL298838)
Show SMILES Fc1ccc(N2CCN(CCCn3c(=O)[nH]cc(Cl)c3=O)CC2)c(OCC(F)(F)F)c1
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10n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1873-8 (2003)


BindingDB Entry DOI: 10.7270/Q2S46V50
More data for this
Ligand-Target Pair
Adrenergic receptor alpha


(Homo sapiens (Human))
BDBM50220750
PNG
(CHEMBL55695)
Show SMILES Cc1c[nH]c(=O)n(CCCCN2CCN(CC2)c2ccc(F)cc2OCC(F)(F)F)c1=O
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10n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1873-8 (2003)


BindingDB Entry DOI: 10.7270/Q2S46V50
More data for this
Ligand-Target Pair
Alpha adrenergic receptor (1a and 1d)


(Homo sapiens (Human))
BDBM50160161
PNG
(5-Methyl-3-(3-{4-[2-(2,2,2-trifluoro-ethoxy)-pheny...)
Show SMILES Cc1c[nH]c(=O)n(CCCN2CCN(CC2)c2ccccc2OCC(F)(F)F)c1=O
Show InChI InChI=1S/C20H25F3N4O3/c1-15-13-24-19(29)27(18(15)28)8-4-7-25-9-11-26(12-10-25)16-5-2-3-6-17(16)30-14-20(21,22)23/h2-3,5-6,13H,4,7-12,14H2,1H3,(H,24,29)
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13n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1873-8 (2003)


BindingDB Entry DOI: 10.7270/Q2S46V50
More data for this
Ligand-Target Pair
Adrenergic receptor alpha


(Homo sapiens (Human))
BDBM50220746
PNG
(CHEMBL292189)
Show SMILES Cc1[nH]c(=O)n(CCCN2CCN(CC2)c2ccccc2OCC(F)(F)F)c(=O)c1C
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16n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1873-8 (2003)


BindingDB Entry DOI: 10.7270/Q2S46V50
More data for this
Ligand-Target Pair
Alpha adrenergic receptor (1a and 1d)


(Homo sapiens (Human))
BDBM50220786
PNG
(CHEMBL55629)
Show SMILES Cc1c[nH]c(=O)n(CC2(CN3CCN(CC3)c3ccccc3OCC(F)(F)F)CC2)c1=O
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16n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1873-8 (2003)


BindingDB Entry DOI: 10.7270/Q2S46V50
More data for this
Ligand-Target Pair
Adrenergic receptor alpha


(Homo sapiens (Human))
BDBM50220785
PNG
(CHEMBL293149)
Show SMILES Cc1c[nH]c(=O)n(CCN2CCN(CC2)c2ccc(F)cc2OCC(F)(F)F)c1=O
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16n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1873-8 (2003)


BindingDB Entry DOI: 10.7270/Q2S46V50
More data for this
Ligand-Target Pair
Alpha adrenergic receptor (1a and 1d)


(Homo sapiens (Human))
BDBM50220749
PNG
(CHEMBL292403)
Show SMILES Cc1cn(CCCN2CCN(CC2)c2ccccc2OCC(F)(F)F)c(=O)[nH]c1=O
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20n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1873-8 (2003)


BindingDB Entry DOI: 10.7270/Q2S46V50
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50220745
PNG
(CHEMBL301650)
Show SMILES FC(F)(F)COc1ccccc1N1CCN(CCCn2c(=O)[nH]cc(c2=O)C(F)(F)F)CC1
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20n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1873-8 (2003)


BindingDB Entry DOI: 10.7270/Q2S46V50
More data for this
Ligand-Target Pair
Alpha adrenergic receptor (1a and 1d)


(Homo sapiens (Human))
BDBM50220788
PNG
(CHEMBL417954)
Show SMILES Fc1ccc(N2CCN(CCCn3c(=O)[nH]cc(F)c3=O)CC2)c(OCC(F)(F)F)c1
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25n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1873-8 (2003)


BindingDB Entry DOI: 10.7270/Q2S46V50
More data for this
Ligand-Target Pair
Alpha adrenergic receptor (1a and 1d)


(Homo sapiens (Human))
BDBM50220782
PNG
(CHEMBL53675)
Show SMILES CCc1c[nH]c(=O)n(CCCN2CCN(CC2)c2ccc(F)cc2OCC(F)(F)F)c1=O
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25n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1873-8 (2003)


BindingDB Entry DOI: 10.7270/Q2S46V50
More data for this
Ligand-Target Pair
Alpha adrenergic receptor (1a and 1d)


(Homo sapiens (Human))
BDBM50220787
PNG
(CHEMBL418112)
Show SMILES COc1c[nH]c(=O)n(CCCN2CCN(CC2)c2ccc(F)cc2OCC(F)(F)F)c1=O
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32n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1873-8 (2003)


BindingDB Entry DOI: 10.7270/Q2S46V50
More data for this
Ligand-Target Pair
Alpha adrenergic receptor (1a and 1d)


(Homo sapiens (Human))
BDBM50220748
PNG
(CHEMBL59153)
Show SMILES Fc1ccc(N2CCN(CCCN3C(=O)CCNC3=O)CC2)c(OCC(F)(F)F)c1
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32n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1873-8 (2003)


BindingDB Entry DOI: 10.7270/Q2S46V50
More data for this
Ligand-Target Pair
Adrenergic receptor alpha


(Homo sapiens (Human))
BDBM50160161
PNG
(5-Methyl-3-(3-{4-[2-(2,2,2-trifluoro-ethoxy)-pheny...)
Show SMILES Cc1c[nH]c(=O)n(CCCN2CCN(CC2)c2ccccc2OCC(F)(F)F)c1=O
Show InChI InChI=1S/C20H25F3N4O3/c1-15-13-24-19(29)27(18(15)28)8-4-7-25-9-11-26(12-10-25)16-5-2-3-6-17(16)30-14-20(21,22)23/h2-3,5-6,13H,4,7-12,14H2,1H3,(H,24,29)
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32n/an/an/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL




Bioorg Med Chem Lett 13: 1873-8 (2003)


BindingDB Entry DOI: 10.7270/Q2S46V50
More data for this
Ligand-Target Pair
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