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PubMed code 8164249

Compile data set for download or QSAR
Found 46 hits of Enzyme Inhibition Constant Data   
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
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50041043
PNG
((1-{(1S,2S,3R,4S)-1-Benzyl-2,3-dihydroxy-4-[3-meth...)
Show SMILES CC(C)C(NC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)OCc1ccccn1)C(C)C
Show InChI InChI=1S/C42H52N6O8/c1-27(2)35(47-41(53)55-25-31-19-11-13-21-43-31)39(51)45-33(23-29-15-7-5-8-16-29)37(49)38(50)34(24-30-17-9-6-10-18-30)46-40(52)36(28(3)4)48-42(54)56-26-32-20-12-14-22-44-32/h5-22,27-28,33-38,49-50H,23-26H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t33-,34-,35?,36?,37-,38+/m0/s1
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 0.0900n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against HIV-1 protease

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50041045
PNG
((4S,6S)-4-Ethylamino-7,7-dioxo-6-propyl-4,5,6,7-te...)
Show SMILES CCC[C@H]1C[C@H](NCC)c2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C12H20N2O4S3/c1-3-5-8-6-10(14-4-2)9-7-11(21(13,17)18)19-12(9)20(8,15)16/h7-8,10,14H,3-6H2,1-2H3,(H2,13,17,18)/t8-,10-/m0/s1
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 0.140n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory constant towards Human Carbonic anhydrase II (HCA II)

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM197
PNG
((2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S)-3-meth...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C |r|
Show InChI InChI=1S/C44H58N8O6/c1-29(2)37(49-43(57)51(5)27-33-21-13-15-23-45-33)41(55)47-35(25-31-17-9-7-10-18-31)39(53)40(54)36(26-32-19-11-8-12-20-32)48-42(56)38(30(3)4)50-44(58)52(6)28-34-22-14-16-24-46-34/h7-24,29-30,35-40,53-54H,25-28H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t35-,36-,37-,38-,39+,40+/m0/s1
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 0.150n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against HIV-1 protease

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50041023
PNG
((1-{(1S,2S,3S,4S)-1-Benzyl-2,3-dihydroxy-4-[3-meth...)
Show SMILES CC(C)C(NC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)OCc1ccccn1)C(C)C
Show InChI InChI=1S/C42H52N6O8/c1-27(2)35(47-41(53)55-25-31-19-11-13-21-43-31)39(51)45-33(23-29-15-7-5-8-16-29)37(49)38(50)34(24-30-17-9-6-10-18-30)46-40(52)36(28(3)4)48-42(54)56-26-32-20-12-14-22-44-32/h5-22,27-28,33-38,49-50H,23-26H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t33-,34-,35?,36?,37-,38-/m0/s1
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 0.160n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against HIV-1 protease

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50041037
PNG
((4S,6R)-4-Ethylamino-7,7-dioxo-6-propyl-4,5,6,7-te...)
Show SMILES CCC[C@@H]1C[C@H](NCC)c2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C12H20N2O4S3/c1-3-5-8-6-10(14-4-2)9-7-11(21(13,17)18)19-12(9)20(8,15)16/h7-8,10,14H,3-6H2,1-2H3,(H2,13,17,18)/t8-,10+/m1/s1
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 0.170n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory constant towards Human Carbonic anhydrase II (HCA II)

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50041035
PNG
(CHEMBL269401 | N-{(1S,2R,3R,4S)-1-Benzyl-2,3-dihyd...)
Show SMILES CC(C)C(NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)N(C)Cc1ccccn1)C(C)C
Show InChI InChI=1S/C44H58N8O6/c1-29(2)37(49-43(57)51(5)27-33-21-13-15-23-45-33)41(55)47-35(25-31-17-9-7-10-18-31)39(53)40(54)36(26-32-19-11-8-12-20-32)48-42(56)38(30(3)4)50-44(58)52(6)28-34-22-14-16-24-46-34/h7-24,29-30,35-40,53-54H,25-28H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t35-,36-,37?,38?,39+,40+/m0/s1
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 0.180n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against HIV-1 protease

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50041032
PNG
((1-{(1S,2R,3R,4S)-1-Benzyl-2,3-dihydroxy-4-[3-meth...)
Show SMILES CC(C)C(NC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)OCc1ccccn1)C(C)C
Show InChI InChI=1S/C42H52N6O8/c1-27(2)35(47-41(53)55-25-31-19-11-13-21-43-31)39(51)45-33(23-29-15-7-5-8-16-29)37(49)38(50)34(24-30-17-9-6-10-18-30)46-40(52)36(28(3)4)48-42(54)56-26-32-20-12-14-22-44-32/h5-22,27-28,33-38,49-50H,23-26H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t33-,34-,35?,36?,37+,38+/m0/s1
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 0.190n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against HIV-1 protease

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50041027
PNG
((4S,6S)-6-Ethyl-4-ethylamino-7,7-dioxo-4,5,6,7-tet...)
Show SMILES CCN[C@H]1C[C@H](CC)S(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1S/C11H18N2O4S3/c1-3-7-5-9(13-4-2)8-6-10(20(12,16)17)18-11(8)19(7,14)15/h6-7,9,13H,3-5H2,1-2H3,(H2,12,16,17)/t7-,9-/m0/s1
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 0.300n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory constant towards Human Carbonic anhydrase II (HCA II)

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM10884
PNG
((2S,4S)-4-(ethylamino)-2-methyl-1,1-dioxo-2H,3H,4H...)
Show SMILES CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r|
Show InChI InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1
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 0.370n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory constant towards Human Carbonic anhydrase II (HCA II)

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50041029
PNG
((S)-4-Isobutylamino-7,7-dioxo-4,5,6,7-tetrahydro-7...)
Show SMILES CC(C)CN[C@H]1CCS(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1S/C11H18N2O4S3/c1-7(2)6-13-9-3-4-19(14,15)11-8(9)5-10(18-11)20(12,16)17/h5,7,9,13H,3-4,6H2,1-2H3,(H2,12,16,17)/t9-/m0/s1
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 0.610n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the affinity towards Human Carbonic anhydrase II (HCA II)

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50041048
PNG
((4S,6R)-6-Ethyl-4-ethylamino-7,7-dioxo-4,5,6,7-tet...)
Show SMILES CCN[C@H]1C[C@@H](CC)S(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1S/C11H18N2O4S3/c1-3-7-5-9(13-4-2)8-6-10(20(12,16)17)18-11(8)19(7,14)15/h6-7,9,13H,3-5H2,1-2H3,(H2,12,16,17)/t7-,9+/m1/s1
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 1n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory constant towards Human Carbonic anhydrase II (HCA II)

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50041033
PNG
((4S,6S)-4-Amino-6-methyl-7,7-dioxo-4,5,6,7-tetrahy...)
Show SMILES C[C@H]1C[C@H](N)c2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C8H12N2O4S3/c1-4-2-6(9)5-3-7(17(10,13)14)15-8(5)16(4,11)12/h3-4,6H,2,9H2,1H3,(H2,10,13,14)/t4-,6-/m0/s1
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 1.5n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory constant towards Human Carbonic anhydrase II (HCA II)

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50041026
PNG
(CHEMBL10113 | N-{(1S,2S,3S,4S)-1-Benzyl-2,3-dihydr...)
Show SMILES CC(C)C(NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)N(C)Cc1ccccn1)C(C)C
Show InChI InChI=1S/C44H58N8O6/c1-29(2)37(49-43(57)51(5)27-33-21-13-15-23-45-33)41(55)47-35(25-31-17-9-7-10-18-31)39(53)40(54)36(26-32-19-11-8-12-20-32)48-42(56)38(30(3)4)50-44(58)52(6)28-34-22-14-16-24-46-34/h7-24,29-30,35-40,53-54H,25-28H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t35-,36-,37?,38?,39-,40-/m0/s1
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 1.70n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against HIV-1 protease

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50041041
PNG
((4S,6S)-6-Methyl-4-methylamino-7,7-dioxo-4,5,6,7-t...)
Show SMILES CN[C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1S/C9H14N2O4S3/c1-5-3-7(11-2)6-4-8(18(10,14)15)16-9(6)17(5,12)13/h4-5,7,11H,3H2,1-2H3,(H2,10,14,15)/t5-,7-/m0/s1
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 1.90n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory constant towards Human Carbonic anhydrase II (HCA II)

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM10884
PNG
((2S,4S)-4-(ethylamino)-2-methyl-1,1-dioxo-2H,3H,4H...)
Show SMILES CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r|
Show InChI InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1
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 2n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the affinity towards Human Carbonic anhydrase II (HCA II)

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Thymidylate synthase


(Homo sapiens (Human))		BDBM50005186
PNG
((1,5-Dimethyl-2-methylimino-1,2-dihydro-benzo[cd]i...)
Show SMILES CNC1=Nc2ccc(N(C)Cc3ccc(cc3)S(=O)(=O)N3CCOCC3)c3c(C)ccc1c23 |t:2|
Show InChI InChI=1S/C25H28N4O3S/c1-17-4-9-20-24-21(27-25(20)26-2)10-11-22(23(17)24)28(3)16-18-5-7-19(8-6-18)33(30,31)29-12-14-32-15-13-29/h4-11H,12-16H2,1-3H3,(H,26,27)
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 2n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory constant of human thymidylate synthase

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50005210
PNG
((2-Imino-1-methyl-1,2-dihydro-benzo[cd]indol-6-yl)...)
Show SMILES CN(Cc1ccc(cc1)S(=O)(=O)N1CCOCC1)c1ccc2N=C(N)c3cccc1c23 |t:24|
Show InChI InChI=1S/C23H24N4O3S/c1-26(21-10-9-20-22-18(21)3-2-4-19(22)23(24)25-20)15-16-5-7-17(8-6-16)31(28,29)27-11-13-30-14-12-27/h2-10H,11-15H2,1H3,(H2,24,25)
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 2n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory constant of human thymidylate synthase

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50041042
PNG
((4R,6S)-4-Ethylamino-6-methyl-7,7-dioxo-4,5,6,7-te...)
Show SMILES CCN[C@@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8+/m0/s1
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 15n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the affinity towards Human Carbonic anhydrase II (HCA II)

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM200
PNG
((2S)-N-[(2S,3R,5S)-3-hydroxy-5-[(2S)-3-methyl-2-{[...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@H](C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C)Cc1ccccc1 |r|
Show InChI InChI=1S/C44H58N8O5/c1-30(2)39(49-43(56)51(5)28-34-21-13-15-23-45-34)41(54)47-36(25-32-17-9-7-10-18-32)27-38(53)37(26-33-19-11-8-12-20-33)48-42(55)40(31(3)4)50-44(57)52(6)29-35-22-14-16-24-46-35/h7-24,30-31,36-40,53H,25-29H2,1-6H3,(H,47,54)(H,48,55)(H,49,56)(H,50,57)/t36-,37-,38+,39-,40-/m0/s1
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 17n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory constant towards Human Carbonic anhydrase II (HCA II)

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50005203
PNG
((4-Benzenesulfonyl-benzyl)-(2-imino-1-methyl-1,2-d...)
Show SMILES CN(Cc1ccc(cc1)S(=O)(=O)c1ccccc1)c1ccc2N=C(N)c3cccc1c23 |t:24|
Show InChI InChI=1S/C25H21N3O2S/c1-28(23-15-14-22-24-20(23)8-5-9-21(24)25(26)27-22)16-17-10-12-19(13-11-17)31(29,30)18-6-3-2-4-7-18/h2-15H,16H2,1H3,(H2,26,27)
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 34n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory constant of human thymidylate synthase

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50041028
PNG
((R)-4-Isobutylamino-7,7-dioxo-4,5,6,7-tetrahydro-7...)
Show SMILES CC(C)CN[C@@H]1CCS(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1S/C11H18N2O4S3/c1-7(2)6-13-9-3-4-19(14,15)11-8(9)5-10(18-11)20(12,16)17/h5,7,9,13H,3-4,6H2,1-2H3,(H2,12,16,17)/t9-/m1/s1
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 71n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the affinity towards Human Carbonic anhydrase II (HCA II)

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50041038
PNG
((S)-N-{(1S,2R,3S,4S)-1-Benzyl-2,3-dihydroxy-4-[(S)...)
Show SMILES CC(C)C(NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)N(C)Cc1ccccn1)C(C)C
Show InChI InChI=1S/C44H58N8O6/c1-29(2)37(49-43(57)51(5)27-33-21-13-15-23-45-33)41(55)47-35(25-31-17-9-7-10-18-31)39(53)40(54)36(26-32-19-11-8-12-20-32)48-42(56)38(30(3)4)50-44(58)52(6)28-34-22-14-16-24-46-34/h7-24,29-30,35-40,53-54H,25-28H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t35-,36-,37?,38?,39-,40+/m0/s1
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 140n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory constant towards Human Carbonic anhydrase II (HCA II)

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50005190
PNG
(6-{Ethyl-[4-(piperazine-1-sulfonyl)-benzyl]-amino}...)
Show SMILES CCN(Cc1ccc(cc1)S(=O)(=O)N1CCNCC1)c1ccc2NC(=O)c3cccc1c23
Show InChI InChI=1S/C24H26N4O3S/c1-2-27(22-11-10-21-23-19(22)4-3-5-20(23)24(29)26-21)16-17-6-8-18(9-7-17)32(30,31)28-14-12-25-13-15-28/h3-11,25H,2,12-16H2,1H3,(H,26,29)
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 1.60E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory constant of human thymidylate synthase

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50041040
PNG
(CHEMBL9705 | {1-[(1S,2S,3R,4S)-1-Benzyl-4-(2-benzy...)
Show SMILES CC(C)C(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)OCc1ccccc1)C(C)C
Show InChI InChI=1S/C44H54N4O8/c1-29(2)37(47-43(53)55-27-33-21-13-7-14-22-33)41(51)45-35(25-31-17-9-5-10-18-31)39(49)40(50)36(26-32-19-11-6-12-20-32)46-42(52)38(30(3)4)48-44(54)56-28-34-23-15-8-16-24-34/h5-24,29-30,35-40,49-50H,25-28H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t35-,36-,37?,38?,39-,40+/m0/s1
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n/an/a 0.220n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50041034
PNG
(CHEMBL9544 | {1-[(1S,2S,3S,4S)-1-Benzyl-4-(2-benzy...)
Show SMILES CC(C)C(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)OCc1ccccc1)C(C)C
Show InChI InChI=1S/C44H54N4O8/c1-29(2)37(47-43(53)55-27-33-21-13-7-14-22-33)41(51)45-35(25-31-17-9-5-10-18-31)39(49)40(50)36(26-32-19-11-6-12-20-32)46-42(52)38(30(3)4)48-44(54)56-28-34-23-15-8-16-24-34/h5-24,29-30,35-40,49-50H,25-28H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t35-,36-,37?,38?,39-,40-/m0/s1
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n/an/a 0.220n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM10884
PNG
((2S,4S)-4-(ethylamino)-2-methyl-1,1-dioxo-2H,3H,4H...)
Show SMILES CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r|
Show InChI InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1
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n/an/a 0.230n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against Human Carbonic anhydrase II (HCA II)

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50041030
PNG
(CHEMBL429722 | {1-[(1S,2R,3R,4S)-1-Benzyl-4-(2-ben...)
Show SMILES CC(C)C(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)OCc1ccccc1)C(C)C
Show InChI InChI=1S/C44H54N4O8/c1-29(2)37(47-43(53)55-27-33-21-13-7-14-22-33)41(51)45-35(25-31-17-9-5-10-18-31)39(49)40(50)36(26-32-19-11-6-12-20-32)46-42(52)38(30(3)4)48-44(54)56-28-34-23-15-8-16-24-34/h5-24,29-30,35-40,49-50H,25-28H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t35-,36-,37?,38?,39+,40+/m0/s1
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n/an/a 0.380n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50041029
PNG
((S)-4-Isobutylamino-7,7-dioxo-4,5,6,7-tetrahydro-7...)
Show SMILES CC(C)CN[C@H]1CCS(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1S/C11H18N2O4S3/c1-7(2)6-13-9-3-4-19(14,15)11-8(9)5-10(18-11)20(12,16)17/h5,7,9,13H,3-4,6H2,1-2H3,(H2,12,16,17)/t9-/m0/s1
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n/an/a 0.540n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against Human Carbonic anhydrase II (HCA II)

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50041039
PNG
(CHEMBL307193 | {1-[(1S,3S)-1-Benzyl-3-(2-benzyloxy...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C |@:26|
Show InChI InChI=1S/C43H52N4O7/c1-29(2)37(46-42(51)53-27-33-21-13-7-14-22-33)40(49)44-35(25-31-17-9-5-10-18-31)39(48)36(26-32-19-11-6-12-20-32)45-41(50)38(30(3)4)47-43(52)54-28-34-23-15-8-16-24-34/h5-24,29-30,35-39,48H,25-28H2,1-4H3,(H,44,49)(H,45,50)(H,46,51)(H,47,52)/t35-,36-,37-,38-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50041046
PNG
(2-Acetylamino-N-(1-{(1S,3S)-3-[2-(2-acetylamino-3-...)
Show SMILES CC(C)C(NC(C)=O)C(=O)NC(C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)C(NC(C)=O)C(C)C)C(C)C
Show InChI InChI=1S/C41H62N6O7/c1-23(2)33(42-27(9)48)40(53)46-35(25(5)6)38(51)44-31(21-29-17-13-11-14-18-29)37(50)32(22-30-19-15-12-16-20-30)45-39(52)36(26(7)8)47-41(54)34(24(3)4)43-28(10)49/h11-20,23-26,31-37,50H,21-22H2,1-10H3,(H,42,48)(H,43,49)(H,44,51)(H,45,52)(H,46,53)(H,47,54)/t31-,32-,33?,34?,35?,36?,37?/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50421874
PNG
(CHEMBL2311105)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(C)=O)C(C)C
Show InChI InChI=1S/C31H44N4O5/c1-19(2)27(32-21(5)36)30(39)34-25(17-23-13-9-7-10-14-23)29(38)26(18-24-15-11-8-12-16-24)35-31(40)28(20(3)4)33-22(6)37/h7-16,19-20,25-29,38H,17-18H2,1-6H3,(H,32,36)(H,33,37)(H,34,39)(H,35,40)/t25-,26-,27-,28-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50009257
PNG
(((1S,2R,3S,4S)-1-Benzyl-4-tert-butoxycarbonylamino...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C28H40N2O6/c1-27(2,3)35-25(33)29-21(17-19-13-9-7-10-14-19)23(31)24(32)22(18-20-15-11-8-12-16-20)30-26(34)36-28(4,5)6/h7-16,21-24,31-32H,17-18H2,1-6H3,(H,29,33)(H,30,34)/t21-,22-,23-,24+/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50041042
PNG
((4R,6S)-4-Ethylamino-6-methyl-7,7-dioxo-4,5,6,7-te...)
Show SMILES CCN[C@@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8+/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against Human Carbonic anhydrase II (HCA II)

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50014153
PNG
(((1S,2S,3S,4S)-1-Benzyl-4-tert-butoxycarbonylamino...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C28H40N2O6/c1-27(2,3)35-25(33)29-21(17-19-13-9-7-10-14-19)23(31)24(32)22(18-20-15-11-8-12-16-20)30-26(34)36-28(4,5)6/h7-16,21-24,31-32H,17-18H2,1-6H3,(H,29,33)(H,30,34)/t21-,22-,23-,24-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50041028
PNG
((R)-4-Isobutylamino-7,7-dioxo-4,5,6,7-tetrahydro-7...)
Show SMILES CC(C)CN[C@@H]1CCS(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1S/C11H18N2O4S3/c1-7(2)6-13-9-3-4-19(14,15)11-8(9)5-10(18-11)20(12,16)17/h5,7,9,13H,3-4,6H2,1-2H3,(H2,12,16,17)/t9-/m1/s1
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n/an/a 45n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against Human Carbonic anhydrase II (HCA II)

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50014151
PNG
(((1S,2R,3R,4S)-1-Benzyl-4-tert-butoxycarbonylamino...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C28H40N2O6/c1-27(2,3)35-25(33)29-21(17-19-13-9-7-10-14-19)23(31)24(32)22(18-20-15-11-8-12-16-20)30-26(34)36-28(4,5)6/h7-16,21-24,31-32H,17-18H2,1-6H3,(H,29,33)(H,30,34)/t21-,22-,23+,24+/m0/s1
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n/an/a 280n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50041047
PNG
(2-Amino-N-[(1S,3S)-3-(2-amino-3-methyl-butyrylamin...)
Show SMILES CC(C)C(N)C(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)C(N)C(C)C
Show InChI InChI=1S/C27H40N4O3/c1-17(2)23(28)26(33)30-21(15-19-11-7-5-8-12-19)25(32)22(16-20-13-9-6-10-14-20)31-27(34)24(29)18(3)4/h5-14,17-18,21-25,32H,15-16,28-29H2,1-4H3,(H,30,33)(H,31,34)/t21-,22-,23?,24?,25?/m0/s1
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n/an/a 590n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50041036
PNG
(((1S,3S)-1-Benzyl-3-tert-butoxycarbonylamino-2-hyd...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C27H38N2O5/c1-26(2,3)33-24(31)28-21(17-19-13-9-7-10-14-19)23(30)22(18-20-15-11-8-12-16-20)29-25(32)34-27(4,5)6/h7-16,21-23,30H,17-18H2,1-6H3,(H,28,31)(H,29,32)/t21-,22-/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50009244
PNG
(CHEMBL9735 | N-((1S,3S)-3-Acetylamino-1-benzyl-2-h...)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(C)=O
Show InChI InChI=1S/C21H26N2O3/c1-15(24)22-19(13-17-9-5-3-6-10-17)21(26)20(23-16(2)25)14-18-11-7-4-8-12-18/h3-12,19-21,26H,13-14H2,1-2H3,(H,22,24)(H,23,25)/t19-,20-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50041044
PNG
((2S,4S)-2,4-Diamino-1,5-diphenyl-pentan-3-ol | 2,4...)
Show SMILES N[C@@H](Cc1ccccc1)C(O)[C@@H](N)Cc1ccccc1
Show InChI InChI=1S/C17H22N2O/c18-15(11-13-7-3-1-4-8-13)17(20)16(19)12-14-9-5-2-6-10-14/h1-10,15-17,20H,11-12,18-19H2/t15-,16-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50041026
PNG
(CHEMBL10113 | N-{(1S,2S,3S,4S)-1-Benzyl-2,3-dihydr...)
Show SMILES CC(C)C(NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)N(C)Cc1ccccn1)C(C)C
Show InChI InChI=1S/C44H58N8O6/c1-29(2)37(49-43(57)51(5)27-33-21-13-15-23-45-33)41(55)47-35(25-31-17-9-7-10-18-31)39(53)40(54)36(26-32-19-11-8-12-20-32)48-42(56)38(30(3)4)50-44(58)52(6)28-34-22-14-16-24-46-34/h7-24,29-30,35-40,53-54H,25-28H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t35-,36-,37?,38?,39-,40-/m0/s1
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n/an/an/an/a 280n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Effective concentration of compound for inhibition of HIV 1 protease was determined

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50041023
PNG
((1-{(1S,2S,3S,4S)-1-Benzyl-2,3-dihydroxy-4-[3-meth...)
Show SMILES CC(C)C(NC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)OCc1ccccn1)C(C)C
Show InChI InChI=1S/C42H52N6O8/c1-27(2)35(47-41(53)55-25-31-19-11-13-21-43-31)39(51)45-33(23-29-15-7-5-8-16-29)37(49)38(50)34(24-30-17-9-6-10-18-30)46-40(52)36(28(3)4)48-42(54)56-26-32-20-12-14-22-44-32/h5-22,27-28,33-38,49-50H,23-26H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t33-,34-,35?,36?,37-,38-/m0/s1
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n/an/an/an/a 120n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Effective concentration of compound for inhibition of HIV 1 protease was determined

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50041035
PNG
(CHEMBL269401 | N-{(1S,2R,3R,4S)-1-Benzyl-2,3-dihyd...)
Show SMILES CC(C)C(NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)N(C)Cc1ccccn1)C(C)C
Show InChI InChI=1S/C44H58N8O6/c1-29(2)37(49-43(57)51(5)27-33-21-13-15-23-45-33)41(55)47-35(25-31-17-9-7-10-18-31)39(53)40(54)36(26-32-19-11-8-12-20-32)48-42(56)38(30(3)4)50-44(58)52(6)28-34-22-14-16-24-46-34/h7-24,29-30,35-40,53-54H,25-28H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t35-,36-,37?,38?,39+,40+/m0/s1
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n/an/an/an/a 60n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Effective concentration of compound for inhibition of HIV 1 protease was determined

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50041043
PNG
((1-{(1S,2S,3R,4S)-1-Benzyl-2,3-dihydroxy-4-[3-meth...)
Show SMILES CC(C)C(NC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)OCc1ccccn1)C(C)C
Show InChI InChI=1S/C42H52N6O8/c1-27(2)35(47-41(53)55-25-31-19-11-13-21-43-31)39(51)45-33(23-29-15-7-5-8-16-29)37(49)38(50)34(24-30-17-9-6-10-18-30)46-40(52)36(28(3)4)48-42(54)56-26-32-20-12-14-22-44-32/h5-22,27-28,33-38,49-50H,23-26H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t33-,34-,35?,36?,37-,38+/m0/s1
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n/an/an/an/a 20n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Effective concentration of compound for inhibition of HIV 1 protease was determined

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50041032
PNG
((1-{(1S,2R,3R,4S)-1-Benzyl-2,3-dihydroxy-4-[3-meth...)
Show SMILES CC(C)C(NC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)OCc1ccccn1)C(C)C
Show InChI InChI=1S/C42H52N6O8/c1-27(2)35(47-41(53)55-25-31-19-11-13-21-43-31)39(51)45-33(23-29-15-7-5-8-16-29)37(49)38(50)34(24-30-17-9-6-10-18-30)46-40(52)36(28(3)4)48-42(54)56-26-32-20-12-14-22-44-32/h5-22,27-28,33-38,49-50H,23-26H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t33-,34-,35?,36?,37+,38+/m0/s1
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n/an/an/an/a 50n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Effective concentration of compound for inhibition of HIV 1 protease was determined

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM197
PNG
((2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S)-3-meth...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C |r|
Show InChI InChI=1S/C44H58N8O6/c1-29(2)37(49-43(57)51(5)27-33-21-13-15-23-45-33)41(55)47-35(25-31-17-9-7-10-18-31)39(53)40(54)36(26-32-19-11-8-12-20-32)48-42(56)38(30(3)4)50-44(58)52(6)28-34-22-14-16-24-46-34/h7-24,29-30,35-40,53-54H,25-28H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t35-,36-,37-,38-,39+,40+/m0/s1
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n/an/an/an/a 70n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Effective concentration of compound for inhibition of HIV 1 protease was determined

J Med Chem 37: 1035-54 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1XWX
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
* indicates data uncertainty>20%