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Compile Data Set for Download or QSAR

Found 2536 hits with Last Name = 'reich' and Initial = 'sh'   
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
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM9665
PNG
(2-(4-{2-[(1-ethylcyclopentyl)(2-hydroxyethyl)carba...)
Show SMILES CCC1(CCCC1)N(CCO)C(=O)c1ccccc1CCC(O)Cc1ccc(C)cc1C(=O)N(CCO)C1(CCCC1)c1ccccc1
Show InChI InChI=1S/C41H54N2O5/c1-3-40(21-9-10-22-40)42(25-27-44)38(47)36-16-8-7-13-32(36)19-20-35(46)30-33-18-17-31(2)29-37(33)39(48)43(26-28-45)41(23-11-12-24-41)34-14-5-4-6-15-34/h4-8,13-18,29,35,44-46H,3,9-12,19-28,30H2,1-2H3
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 0.400n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu-(p-NO2-Phe)-Glu-Ala-Nleu-Ser was use...

J Med Chem 39: 2795-811 (1996)


Article DOI: 10.1021/jm960092w
BindingDB Entry DOI: 10.7270/Q2028PRG
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM519
PNG
((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C |r|
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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 0.900 -53.7n/an/an/an/an/a5.637



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu- (p-NO2-Phe)-Glu-Ala-Nleu-Ser (Bache...

Proc Natl Acad Sci U S A 92: 3298-302 (1995)


Article DOI: 10.1073/pnas.92.8.3298
BindingDB Entry DOI: 10.7270/Q2F769RX
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM519
PNG
((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C |r|
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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 0.900 -53.7n/an/an/an/an/a5.637



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu-(p-NO2-Phe)-Glu-Ala-Nleu-Ser was use...

J Med Chem 39: 2795-811 (1996)


Article DOI: 10.1021/jm960092w
BindingDB Entry DOI: 10.7270/Q2028PRG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM3414
PNG
((2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-...)
Show SMILES CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 |r|
Show InChI InChI=1S/C35H39N5O5/c1-35(2,3)40-32(43)25-15-9-7-14-24(25)20-30(41)28(19-22-11-5-4-6-12-22)38-34(45)29(21-31(36)42)39-33(44)27-18-17-23-13-8-10-16-26(23)37-27/h4-18,28-30,41H,19-21H2,1-3H3,(H2,36,42)(H,38,45)(H,39,44)(H,40,43)/t28-,29-,30+/m0/s1
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 1.60 -52.2n/an/an/an/an/a5.637



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu- (p-NO2-Phe)-Glu-Ala-Nleu-Ser (Bache...

Proc Natl Acad Sci U S A 92: 3298-302 (1995)


Article DOI: 10.1073/pnas.92.8.3298
BindingDB Entry DOI: 10.7270/Q2F769RX
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50061306
PNG
((3S,4aS,8aS)-2-[(2R,3R)-2-Hydroxy-3-(3-hydroxy-2-m...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
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 2n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease

J Med Chem 40: 3979-85 (1998)


Article DOI: 10.1021/jm9704098
BindingDB Entry DOI: 10.7270/Q2V69K71
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM9674
PNG
(2-(4-{2-[(1-ethylcyclopentyl)(2-hydroxyethyl)carba...)
Show SMILES CCC1(CCCC1)N(CCO)C(=O)c1ccccc1CCC(O)Cc1ccc(C)cc1C(=O)N(CCO)C(C)(C)c1ccc(OCc2cccnc2)cc1
Show InChI InChI=1S/C45H57N3O6/c1-5-45(22-8-9-23-45)48(26-28-50)42(52)40-13-7-6-12-35(40)16-19-38(51)30-36-15-14-33(2)29-41(36)43(53)47(25-27-49)44(3,4)37-17-20-39(21-18-37)54-32-34-11-10-24-46-31-34/h6-7,10-15,17-18,20-21,24,29,31,38,49-51H,5,8-9,16,19,22-23,25-28,30,32H2,1-4H3
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 2n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu-(p-NO2-Phe)-Glu-Ala-Nleu-Ser was use...

J Med Chem 39: 2795-811 (1996)


Article DOI: 10.1021/jm960092w
BindingDB Entry DOI: 10.7270/Q2028PRG
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM3414
PNG
((2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-...)
Show SMILES CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 |r|
Show InChI InChI=1S/C35H39N5O5/c1-35(2,3)40-32(43)25-15-9-7-14-24(25)20-30(41)28(19-22-11-5-4-6-12-22)38-34(45)29(21-31(36)42)39-33(44)27-18-17-23-13-8-10-16-26(23)37-27/h4-18,28-30,41H,19-21H2,1-3H3,(H2,36,42)(H,38,45)(H,39,44)(H,40,43)/t28-,29-,30+/m0/s1
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 2 -51.6n/an/an/an/an/a5.637



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu-(p-NO2-Phe)-Glu-Ala-Nleu-Ser was use...

J Med Chem 39: 2795-811 (1996)


Article DOI: 10.1021/jm960092w
BindingDB Entry DOI: 10.7270/Q2028PRG
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM3425
PNG
(5-chloro-2-(4-{2-[(1-ethylcyclopentyl)(2-hydroxyet...)
Show SMILES CCC1(CCCC1)N(CCO)C(=O)c1ccccc1CCC(O)Cc1ccc(Cl)cc1C(=O)N(CCO)C(C)(C)c1ccccc1
Show InChI InChI=1S/C38H49ClN2O5/c1-4-38(20-10-11-21-38)41(23-25-43)35(45)33-15-9-8-12-28(33)17-19-32(44)26-29-16-18-31(39)27-34(29)36(46)40(22-24-42)37(2,3)30-13-6-5-7-14-30/h5-9,12-16,18,27,32,42-44H,4,10-11,17,19-26H2,1-3H3
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 2 -51.6n/an/an/an/an/a5.637



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu- (p-NO2-Phe)-Glu-Ala-Nleu-Ser (Bache...

Proc Natl Acad Sci U S A 92: 3298-302 (1995)


Article DOI: 10.1073/pnas.92.8.3298
BindingDB Entry DOI: 10.7270/Q2F769RX
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM3425
PNG
(5-chloro-2-(4-{2-[(1-ethylcyclopentyl)(2-hydroxyet...)
Show SMILES CCC1(CCCC1)N(CCO)C(=O)c1ccccc1CCC(O)Cc1ccc(Cl)cc1C(=O)N(CCO)C(C)(C)c1ccccc1
Show InChI InChI=1S/C38H49ClN2O5/c1-4-38(20-10-11-21-38)41(23-25-43)35(45)33-15-9-8-12-28(33)17-19-32(44)26-29-16-18-31(39)27-34(29)36(46)40(22-24-42)37(2,3)30-13-6-5-7-14-30/h5-9,12-16,18,27,32,42-44H,4,10-11,17,19-26H2,1-3H3
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 2n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu-(p-NO2-Phe)-Glu-Ala-Nleu-Ser was use...

J Med Chem 39: 2795-811 (1996)


Article DOI: 10.1021/jm960092w
BindingDB Entry DOI: 10.7270/Q2028PRG
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50061307
PNG
(AG-1254 | CHEMBL128696 | N-[(1R,2R)-3-(2-tert-Buty...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccc2ccccc2c1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C
Show InChI InChI=1S/C33H36N2O4S/c1-21-26(14-9-15-29(21)36)31(38)34-28(20-40-25-17-16-22-10-5-6-11-23(22)18-25)30(37)19-24-12-7-8-13-27(24)32(39)35-33(2,3)4/h5-18,28,30,36-37H,19-20H2,1-4H3,(H,34,38)(H,35,39)/t28-,30+/m0/s1
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 3n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease

J Med Chem 40: 3979-85 (1998)


Article DOI: 10.1021/jm9704098
BindingDB Entry DOI: 10.7270/Q2V69K71
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM9669
PNG
(N-(1-Ethylcyclopentyl)-2-[4-[2-[(2,2-dimethyl[1,3]...)
Show SMILES CCC1(CCCC1)N(CCO)C(=O)c1ccccc1CCC(O)Cc1ccc(C)cc1C(=O)N(CC1COC(C)(C)OC1)C(C)(C)c1ccccc1
Show InChI InChI=1S/C44H60N2O6/c1-7-44(23-13-14-24-44)45(25-26-47)40(49)38-18-12-11-15-34(38)21-22-37(48)28-35-20-19-32(2)27-39(35)41(50)46(29-33-30-51-43(5,6)52-31-33)42(3,4)36-16-9-8-10-17-36/h8-12,15-20,27,33,37,47-48H,7,13-14,21-26,28-31H2,1-6H3
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 4n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu-(p-NO2-Phe)-Glu-Ala-Nleu-Ser was use...

J Med Chem 39: 2795-811 (1996)


Article DOI: 10.1021/jm960092w
BindingDB Entry DOI: 10.7270/Q2028PRG
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM3424
PNG
(2-[(2R)-4-{2-[(1-ethylcyclopentyl)(2-hydroxyethyl)...)
Show SMILES CCC1(CCCC1)N(CCO)C(=O)c1ccccc1CC[C@@H](O)Cc1ccc(C)cc1C(=O)N(CCO)C(C)(C)c1ccccc1 |r|
Show InChI InChI=1S/C39H52N2O5/c1-5-39(21-11-12-22-39)41(24-26-43)36(45)34-16-10-9-13-30(34)19-20-33(44)28-31-18-17-29(2)27-35(31)37(46)40(23-25-42)38(3,4)32-14-7-6-8-15-32/h6-10,13-18,27,33,42-44H,5,11-12,19-26,28H2,1-4H3/t33-/m1/s1
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 4.80 -49.4n/an/an/an/an/a5.637



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu- (p-NO2-Phe)-Glu-Ala-Nleu-Ser (Bache...

Proc Natl Acad Sci U S A 92: 3298-302 (1995)


Article DOI: 10.1073/pnas.92.8.3298
BindingDB Entry DOI: 10.7270/Q2F769RX
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)		BDBM50065598
PNG
(CHEMBL419332 | {(S)-1-[(S)-1-((S)-3-Dimethylcarbam...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)N(C)C)C=O
Show InChI InChI=1S/C30H40N4O6/c1-21(2)17-25(33-30(39)40-20-23-13-9-6-10-14-23)29(38)32-26(18-22-11-7-5-8-12-22)28(37)31-24(19-35)15-16-27(36)34(3)4/h5-14,19,21,24-26H,15-18,20H2,1-4H3,(H,31,37)(H,32,38)(H,33,39)/t24-,25-,26-/m0/s1
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 5n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against HRV-14 3C protease.

J Med Chem 41: 2786-805 (1998)


Article DOI: 10.1021/jm980071x
BindingDB Entry DOI: 10.7270/Q2F76BPF
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)		BDBM50065603
PNG
(CHEMBL96185 | {(S)-1-[(S)-1-((S)-1-Formyl-3-methan...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)=O)C=O
Show InChI InChI=1S/C28H37N3O6S/c1-20(2)16-24(31-28(35)37-19-22-12-8-5-9-13-22)27(34)30-25(17-21-10-6-4-7-11-21)26(33)29-23(18-32)14-15-38(3)36/h4-13,18,20,23-25H,14-17,19H2,1-3H3,(H,29,33)(H,30,34)(H,31,35)/t23-,24-,25-,38?/m0/s1
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 5n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against HRV-14 3C protease.

J Med Chem 41: 2786-805 (1998)


Article DOI: 10.1021/jm980071x
BindingDB Entry DOI: 10.7270/Q2F76BPF
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)		BDBM50065588
PNG
(CHEMBL96803 | [(S)-1-((S)-1-{(S)-1-Formyl-2-[(isox...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CNC(=O)c1ccno1)C=O
Show InChI InChI=1S/C30H35N5O7/c1-20(2)15-24(35-30(40)41-19-22-11-7-4-8-12-22)28(38)34-25(16-21-9-5-3-6-10-21)27(37)33-23(18-36)17-31-29(39)26-13-14-32-42-26/h3-14,18,20,23-25H,15-17,19H2,1-2H3,(H,31,39)(H,33,37)(H,34,38)(H,35,40)/t23-,24-,25-/m0/s1
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 5n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against HRV-14 3C protease.

J Med Chem 41: 2786-805 (1998)


Article DOI: 10.1021/jm980071x
BindingDB Entry DOI: 10.7270/Q2F76BPF
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50005335
PNG
(2-[4-(2-Amino-1,6,7,8-tetrahydro-imidazo[4,5-g]qui...)
Show SMILES Nc1nc2cc3CCCN(Cc4ccc(cc4)C(=O)NC(CCC(O)=O)C(O)=O)c3cc2[nH]1
Show InChI InChI=1S/C23H25N5O5/c24-23-26-17-10-15-2-1-9-28(19(15)11-18(17)27-23)12-13-3-5-14(6-4-13)21(31)25-16(22(32)33)7-8-20(29)30/h3-6,10-11,16H,1-2,7-9,12H2,(H,25,31)(H,29,30)(H,32,33)(H3,24,26,27)
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 5n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli Thymidylate synthase (TS)

J Med Chem 35: 847-58 (1992)


BindingDB Entry DOI: 10.7270/Q2X0660R
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)		BDBM50065590
PNG
(((S)-1-{(S)-1-[(S)-1-(Acetylamino-methyl)-2-oxo-et...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CNC(C)=O)C=O
Show InChI InChI=1S/C28H36N4O6/c1-19(2)14-24(32-28(37)38-18-22-12-8-5-9-13-22)27(36)31-25(15-21-10-6-4-7-11-21)26(35)30-23(17-33)16-29-20(3)34/h4-13,17,19,23-25H,14-16,18H2,1-3H3,(H,29,34)(H,30,35)(H,31,36)(H,32,37)/t23-,24-,25-/m0/s1
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 6n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against HRV-14 3C protease.

J Med Chem 41: 2786-805 (1998)


Article DOI: 10.1021/jm980071x
BindingDB Entry DOI: 10.7270/Q2F76BPF
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50005329
PNG
(5-[4-(Morpholine-4-sulfonyl)-benzyl]-5,6,7,8-tetra...)
Show SMILES Nc1nc2cc3CCCN(Cc4ccc(cc4)S(=O)(=O)N4CCOCC4)c3cc2[nH]1
Show InChI InChI=1S/C21H25N5O3S/c22-21-23-18-12-16-2-1-7-25(20(16)13-19(18)24-21)14-15-3-5-17(6-4-15)30(27,28)26-8-10-29-11-9-26/h3-6,12-13H,1-2,7-11,14H2,(H3,22,23,24)
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 6n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Thymidylate synthase (TS)

J Med Chem 35: 847-58 (1992)


BindingDB Entry DOI: 10.7270/Q2X0660R
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM9666
PNG
(2-(4-{2-[(1-ethylcyclopentyl)(2-hydroxyethyl)carba...)
Show SMILES CCCC(CC)(CC)N(CCO)C(=O)c1cc(C)ccc1CC(O)CCc1ccccc1C(=O)N(CCO)C1(CC)CCCC1
Show InChI InChI=1S/C38H58N2O5/c1-6-20-37(7-2,8-3)39(23-25-41)36(45)34-27-29(5)16-17-31(34)28-32(43)19-18-30-14-10-11-15-33(30)35(44)40(24-26-42)38(9-4)21-12-13-22-38/h10-11,14-17,27,32,41-43H,6-9,12-13,18-26,28H2,1-5H3
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 6n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu-(p-NO2-Phe)-Glu-Ala-Nleu-Ser was use...

J Med Chem 39: 2795-811 (1996)


Article DOI: 10.1021/jm960092w
BindingDB Entry DOI: 10.7270/Q2028PRG
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM9673
PNG
(2-(4-{2-[(1-ethylcyclopentyl)(2-hydroxyethyl)carba...)
Show SMILES CCC1(CCCC1)N(CCO)C(=O)c1ccccc1CCC(O)Cc1ccc(C)cc1C(=O)N(CCO)C(C)(C)c1ccc(O)cc1
Show InChI InChI=1S/C39H52N2O6/c1-5-39(20-8-9-21-39)41(23-25-43)36(46)34-11-7-6-10-29(34)14-17-33(45)27-30-13-12-28(2)26-35(30)37(47)40(22-24-42)38(3,4)31-15-18-32(44)19-16-31/h6-7,10-13,15-16,18-19,26,33,42-45H,5,8-9,14,17,20-25,27H2,1-4H3
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 6n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu-(p-NO2-Phe)-Glu-Ala-Nleu-Ser was use...

J Med Chem 39: 2795-811 (1996)


Article DOI: 10.1021/jm960092w
BindingDB Entry DOI: 10.7270/Q2028PRG
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)		BDBM50065586
PNG
(((S)-3-Methyl-1-{(S)-1-[(S)-2-oxo-1-(propionylamin...)
Show SMILES CCC(=O)NC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O
Show InChI InChI=1S/C29H38N4O6/c1-4-26(35)30-17-23(18-34)31-27(36)25(16-21-11-7-5-8-12-21)32-28(37)24(15-20(2)3)33-29(38)39-19-22-13-9-6-10-14-22/h5-14,18,20,23-25H,4,15-17,19H2,1-3H3,(H,30,35)(H,31,36)(H,32,37)(H,33,38)/t23-,24-,25-/m0/s1
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 7n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against HRV-14 3C protease.

J Med Chem 41: 2786-805 (1998)


Article DOI: 10.1021/jm980071x
BindingDB Entry DOI: 10.7270/Q2F76BPF
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50005324
PNG
(4-[4-(2-Amino-1,6,7,8-tetrahydro-imidazo[4,5-g]qui...)
Show SMILES Nc1nc2cc3CCCN(Cc4ccc(cc4)S(=O)(=O)c4ccc(O)cc4)c3cc2[nH]1
Show InChI InChI=1S/C23H22N4O3S/c24-23-25-20-12-16-2-1-11-27(22(16)13-21(20)26-23)14-15-3-7-18(8-4-15)31(29,30)19-9-5-17(28)6-10-19/h3-10,12-13,28H,1-2,11,14H2,(H3,24,25,26)
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 8n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli Thymidylate synthase (TS)

J Med Chem 35: 847-58 (1992)


BindingDB Entry DOI: 10.7270/Q2X0660R
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM9664
PNG
(2-(4-{2-[(1-ethylcyclopentyl)(2-hydroxyethyl)carba...)
Show SMILES CCC1(CCCC1)N(CCO)C(=O)c1ccccc1CCC(O)Cc1ccc(C)cc1C(=O)N(CCO)C(C)(C)c1ccccc1
Show InChI InChI=1S/C39H52N2O5/c1-5-39(21-11-12-22-39)41(24-26-43)36(45)34-16-10-9-13-30(34)19-20-33(44)28-31-18-17-29(2)27-35(31)37(46)40(23-25-42)38(3,4)32-14-7-6-8-15-32/h6-10,13-18,27,33,42-44H,5,11-12,19-26,28H2,1-4H3
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 8n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu-(p-NO2-Phe)-Glu-Ala-Nleu-Ser was use...

J Med Chem 39: 2795-811 (1996)


Article DOI: 10.1021/jm960092w
BindingDB Entry DOI: 10.7270/Q2028PRG
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM9675
PNG
(2-(4-{2-[(1-ethylcyclopentyl)(2-hydroxyethyl)carba...)
Show SMILES CCC1(CCCC1)N(CCO)C(=O)c1ccccc1CCC(O)Cc1ccc(C)cc1C(=O)N(CCO)C(C)(C)c1ccc(OCCN2CCOCC2)cc1
Show InChI InChI=1S/C45H63N3O7/c1-5-45(20-8-9-21-45)48(23-28-50)42(52)40-11-7-6-10-35(40)14-17-38(51)33-36-13-12-34(2)32-41(36)43(53)47(22-27-49)44(3,4)37-15-18-39(19-16-37)55-31-26-46-24-29-54-30-25-46/h6-7,10-13,15-16,18-19,32,38,49-51H,5,8-9,14,17,20-31,33H2,1-4H3
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 9n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu-(p-NO2-Phe)-Glu-Ala-Nleu-Ser was use...

J Med Chem 39: 2795-811 (1996)


Article DOI: 10.1021/jm960092w
BindingDB Entry DOI: 10.7270/Q2028PRG
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM9672
PNG
(1-[2-[N-(alpha,alpha-Dimethylbenzyl)-N-(3,4-dihydr...)
Show SMILES CCC1(CCCC1)N(CCO)C(=O)c1ccccc1CCC(O)Cc1ccc(C)cc1C(=O)N(CCC(O)CO)C(C)(C)c1ccccc1 |w:36.39|
Show InChI InChI=1S/C41H56N2O6/c1-5-41(22-11-12-23-41)43(25-26-44)38(48)36-16-10-9-13-31(36)19-20-34(46)28-32-18-17-30(2)27-37(32)39(49)42(24-21-35(47)29-45)40(3,4)33-14-7-6-8-15-33/h6-10,13-18,27,34-35,44-47H,5,11-12,19-26,28-29H2,1-4H3
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 10n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu-(p-NO2-Phe)-Glu-Ala-Nleu-Ser was use...

J Med Chem 39: 2795-811 (1996)


Article DOI: 10.1021/jm960092w
BindingDB Entry DOI: 10.7270/Q2028PRG
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM9670
PNG
(2-(4-{2-[(1-ethylcyclopentyl)(2-hydroxyethyl)carba...)
Show SMILES CCC1(CCCC1)N(CCO)C(=O)c1ccccc1CCC(O)Cc1ccc(C)cc1C(=O)N(CC(CO)CO)C(C)(C)c1ccccc1
Show InChI InChI=1S/C41H56N2O6/c1-5-41(21-11-12-22-41)42(23-24-44)38(48)36-16-10-9-13-32(36)19-20-35(47)26-33-18-17-30(2)25-37(33)39(49)43(27-31(28-45)29-46)40(3,4)34-14-7-6-8-15-34/h6-10,13-18,25,31,35,44-47H,5,11-12,19-24,26-29H2,1-4H3
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 10n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu-(p-NO2-Phe)-Glu-Ala-Nleu-Ser was use...

J Med Chem 39: 2795-811 (1996)


Article DOI: 10.1021/jm960092w
BindingDB Entry DOI: 10.7270/Q2028PRG
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)		BDBM50065595
PNG
(((S)-1-{(S)-1-[(S)-2-(3,3-Dimethyl-ureido)-1-formy...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CNC(=O)N(C)C)C=O
Show InChI InChI=1S/C29H39N5O6/c1-20(2)15-24(33-29(39)40-19-22-13-9-6-10-14-22)27(37)32-25(16-21-11-7-5-8-12-21)26(36)31-23(18-35)17-30-28(38)34(3)4/h5-14,18,20,23-25H,15-17,19H2,1-4H3,(H,30,38)(H,31,36)(H,32,37)(H,33,39)/t23-,24-,25-/m0/s1
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 10n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against HRV-14 3C protease.

J Med Chem 41: 2786-805 (1998)


Article DOI: 10.1021/jm980071x
BindingDB Entry DOI: 10.7270/Q2F76BPF
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50005329
PNG
(5-[4-(Morpholine-4-sulfonyl)-benzyl]-5,6,7,8-tetra...)
Show SMILES Nc1nc2cc3CCCN(Cc4ccc(cc4)S(=O)(=O)N4CCOCC4)c3cc2[nH]1
Show InChI InChI=1S/C21H25N5O3S/c22-21-23-18-12-16-2-1-7-25(20(16)13-19(18)24-21)14-15-3-5-17(6-4-15)30(27,28)26-8-10-29-11-9-26/h3-6,12-13H,1-2,7-11,14H2,(H3,22,23,24)
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 11n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli Thymidylate synthase (TS)

J Med Chem 35: 847-58 (1992)


BindingDB Entry DOI: 10.7270/Q2X0660R
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50005335
PNG
(2-[4-(2-Amino-1,6,7,8-tetrahydro-imidazo[4,5-g]qui...)
Show SMILES Nc1nc2cc3CCCN(Cc4ccc(cc4)C(=O)NC(CCC(O)=O)C(O)=O)c3cc2[nH]1
Show InChI InChI=1S/C23H25N5O5/c24-23-26-17-10-15-2-1-9-28(19(15)11-18(17)27-23)12-13-3-5-14(6-4-13)21(31)25-16(22(32)33)7-8-20(29)30/h3-6,10-11,16H,1-2,7-9,12H2,(H,25,31)(H,29,30)(H,32,33)(H3,24,26,27)
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 11n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Thymidylate synthase (TS)

J Med Chem 35: 847-58 (1992)


BindingDB Entry DOI: 10.7270/Q2X0660R
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)		BDBM50065599
PNG
(CHEMBL94652 | {(S)-1-[(S)-1-((S)-2-Benzoylamino-1-...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CNC(=O)c1ccccc1)C=O
Show InChI InChI=1S/C33H38N4O6/c1-23(2)18-28(37-33(42)43-22-25-14-8-4-9-15-25)32(41)36-29(19-24-12-6-3-7-13-24)31(40)35-27(21-38)20-34-30(39)26-16-10-5-11-17-26/h3-17,21,23,27-29H,18-20,22H2,1-2H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/t27-,28-,29-/m0/s1
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 12n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against HRV-14 3C protease.

J Med Chem 41: 2786-805 (1998)


Article DOI: 10.1021/jm980071x
BindingDB Entry DOI: 10.7270/Q2F76BPF
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50005330
PNG
(5-(4-Benzenesulfonyl-benzyl)-5,6,7,8-tetrahydro-1H...)
Show SMILES Nc1nc2cc3CCCN(Cc4ccc(cc4)S(=O)(=O)c4ccccc4)c3cc2[nH]1
Show InChI InChI=1S/C23H22N4O2S/c24-23-25-20-13-17-5-4-12-27(22(17)14-21(20)26-23)15-16-8-10-19(11-9-16)30(28,29)18-6-2-1-3-7-18/h1-3,6-11,13-14H,4-5,12,15H2,(H3,24,25,26)
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 13n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Thymidylate synthase (TS)

J Med Chem 35: 847-58 (1992)


BindingDB Entry DOI: 10.7270/Q2X0660R
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)		BDBM50065601
PNG
(CHEMBL95031 | {(S)-1-[(S)-1-((S)-1-Formyl-2-isobut...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CNC(=O)C(C)C)C=O
Show InChI InChI=1S/C30H40N4O6/c1-20(2)15-25(34-30(39)40-19-23-13-9-6-10-14-23)29(38)33-26(16-22-11-7-5-8-12-22)28(37)32-24(18-35)17-31-27(36)21(3)4/h5-14,18,20-21,24-26H,15-17,19H2,1-4H3,(H,31,36)(H,32,37)(H,33,38)(H,34,39)/t24-,25-,26-/m0/s1
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 18n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against HRV-14 3C protease.

J Med Chem 41: 2786-805 (1998)


Article DOI: 10.1021/jm980071x
BindingDB Entry DOI: 10.7270/Q2F76BPF
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM9663
PNG
(2-(2-hydroxy-4-{2-[(2-hydroxyethyl)(2-phenylpropan...)
Show SMILES Cc1ccc(CC(O)CCc2ccccc2C(=O)N(CCO)C(C)(C)c2ccccc2)c(c1)C(=O)N(CCO)C(C)(C)c1ccccc1
Show InChI InChI=1S/C41H50N2O5/c1-30-20-21-32(37(28-30)39(48)43(25-27-45)41(4,5)34-17-10-7-11-18-34)29-35(46)23-22-31-14-12-13-19-36(31)38(47)42(24-26-44)40(2,3)33-15-8-6-9-16-33/h6-21,28,35,44-46H,22-27,29H2,1-5H3
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 18n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu-(p-NO2-Phe)-Glu-Ala-Nleu-Ser was use...

J Med Chem 39: 2795-811 (1996)


Article DOI: 10.1021/jm960092w
BindingDB Entry DOI: 10.7270/Q2028PRG
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50005324
PNG
(4-[4-(2-Amino-1,6,7,8-tetrahydro-imidazo[4,5-g]qui...)
Show SMILES Nc1nc2cc3CCCN(Cc4ccc(cc4)S(=O)(=O)c4ccc(O)cc4)c3cc2[nH]1
Show InChI InChI=1S/C23H22N4O3S/c24-23-25-20-12-16-2-1-11-27(22(16)13-21(20)26-23)14-15-3-7-18(8-4-15)31(29,30)19-9-5-17(28)6-10-19/h3-10,12-13,28H,1-2,11,14H2,(H3,24,25,26)
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 20n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Thymidylate synthase (TS)

J Med Chem 35: 847-58 (1992)


BindingDB Entry DOI: 10.7270/Q2X0660R
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50061308
PNG
((3S,4aS,8aS)-2-[(2R,3S)-2-Hydroxy-3-(3-hydroxy-2-m...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C32H45N3O4/c1-21-25(15-10-16-28(21)36)30(38)33-26(17-22-11-6-5-7-12-22)29(37)20-35-19-24-14-9-8-13-23(24)18-27(35)31(39)34-32(2,3)4/h5-7,10-12,15-16,23-24,26-27,29,36-37H,8-9,13-14,17-20H2,1-4H3,(H,33,38)(H,34,39)/t23-,24+,26-,27-,29+/m0/s1
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 21n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease

J Med Chem 40: 3979-85 (1998)


Article DOI: 10.1021/jm9704098
BindingDB Entry DOI: 10.7270/Q2V69K71
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM3423
PNG
(2-(3-hydroxy-4-{2-[(2-hydroxyethyl)(2-phenylpropan...)
Show SMILES CC(C)(N(CCO)C(=O)c1ccccc1CCC(O)Cc1ccccc1C(=O)N(CCO)C(C)(C)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C40H48N2O5/c1-39(2,32-17-7-5-8-18-32)41(25-27-43)37(46)35-21-13-11-15-30(35)23-24-34(45)29-31-16-12-14-22-36(31)38(47)42(26-28-44)40(3,4)33-19-9-6-10-20-33/h5-22,34,43-45H,23-29H2,1-4H3
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 21 -45.6n/an/an/an/an/a5.637



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu-(p-NO2-Phe)-Glu-Ala-Nleu-Ser was use...

J Med Chem 39: 2795-811 (1996)


Article DOI: 10.1021/jm960092w
BindingDB Entry DOI: 10.7270/Q2028PRG
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM3423
PNG
(2-(3-hydroxy-4-{2-[(2-hydroxyethyl)(2-phenylpropan...)
Show SMILES CC(C)(N(CCO)C(=O)c1ccccc1CCC(O)Cc1ccccc1C(=O)N(CCO)C(C)(C)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C40H48N2O5/c1-39(2,32-17-7-5-8-18-32)41(25-27-43)37(46)35-21-13-11-15-30(35)23-24-34(45)29-31-16-12-14-22-36(31)38(47)42(26-28-44)40(3,4)33-19-9-6-10-20-33/h5-22,34,43-45H,23-29H2,1-4H3
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 22 -45.5n/an/an/an/an/a5.637



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu- (p-NO2-Phe)-Glu-Ala-Nleu-Ser (Bache...

Proc Natl Acad Sci U S A 92: 3298-302 (1995)


Article DOI: 10.1073/pnas.92.8.3298
BindingDB Entry DOI: 10.7270/Q2F769RX
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50005332
PNG
(5-[4-(4-Methoxy-benzenesulfonyl)-benzyl]-5,6,7,8-t...)
Show SMILES COc1ccc(cc1)S(=O)(=O)c1ccc(CN2CCCc3cc4nc(N)[nH]c4cc23)cc1
Show InChI InChI=1S/C24H24N4O3S/c1-31-18-6-10-20(11-7-18)32(29,30)19-8-4-16(5-9-19)15-28-12-2-3-17-13-21-22(14-23(17)28)27-24(25)26-21/h4-11,13-14H,2-3,12,15H2,1H3,(H3,25,26,27)
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 24n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Thymidylate synthase (TS)

J Med Chem 35: 847-58 (1992)


BindingDB Entry DOI: 10.7270/Q2X0660R
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)		BDBM50065621
PNG
(CHEMBL94688 | [(S)-1-((S)-1-{(S)-3-Carbamoyl-1-[2-...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)\C=C1/CCCOC1=O
Show InChI InChI=1S/C33H42N4O7/c1-22(2)18-27(37-33(42)44-21-24-12-7-4-8-13-24)31(40)36-28(19-23-10-5-3-6-11-23)30(39)35-26(15-16-29(34)38)20-25-14-9-17-43-32(25)41/h3-8,10-13,20,22,26-28H,9,14-19,21H2,1-2H3,(H2,34,38)(H,35,39)(H,36,40)(H,37,42)/b25-20+/t26-,27-,28-/m0/s1
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 30n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Catalytic rate constant (Kobs/[I]) of the compound was evaluated against human rhinovirus (HRV) serotype 14 3C Protease (3CP)

J Med Chem 41: 2806-18 (1998)


Article DOI: 10.1021/jm980068d
BindingDB Entry DOI: 10.7270/Q29G5KZQ
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM9667
PNG
(2-(4-{2-[(1-ethylcyclopentyl)(2-hydroxyethyl)carba...)
Show SMILES CCC1(CCCC1)N(CCO)C(=O)c1ccccc1CCC(O)Cc1ccc(C)cc1C(=O)N(CCO)C(C)(C)C1CCOCC1
Show InChI InChI=1S/C38H56N2O6/c1-5-38(18-8-9-19-38)40(21-23-42)35(44)33-11-7-6-10-29(33)14-15-32(43)27-30-13-12-28(2)26-34(30)36(45)39(20-22-41)37(3,4)31-16-24-46-25-17-31/h6-7,10-13,26,31-32,41-43H,5,8-9,14-25,27H2,1-4H3
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 35n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu-(p-NO2-Phe)-Glu-Ala-Nleu-Ser was use...

J Med Chem 39: 2795-811 (1996)


Article DOI: 10.1021/jm960092w
BindingDB Entry DOI: 10.7270/Q2028PRG
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)		BDBM50065590
PNG
(((S)-1-{(S)-1-[(S)-1-(Acetylamino-methyl)-2-oxo-et...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CNC(C)=O)C=O
Show InChI InChI=1S/C28H36N4O6/c1-19(2)14-24(32-28(37)38-18-22-12-8-5-9-13-22)27(36)31-25(15-21-10-6-4-7-11-21)26(35)30-23(17-33)16-29-20(3)34/h4-13,17,19,23-25H,14-16,18H2,1-3H3,(H,29,34)(H,30,35)(H,31,36)(H,32,37)/t23-,24-,25-/m0/s1
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 36n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound was measured against HRV-16 3C protease

J Med Chem 41: 2786-805 (1998)


Article DOI: 10.1021/jm980071x
BindingDB Entry DOI: 10.7270/Q2F76BPF
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50005322
PNG
(CHEMBL353813 | [6-(2-Amino-1,6,7,8-tetrahydro-imid...)
Show SMILES Nc1nc2cc3CCCN(Cc4ccc5cc(CO)ccc5c4)c3cc2[nH]1
Show InChI InChI=1S/C22H22N4O/c23-22-24-19-10-18-2-1-7-26(21(18)11-20(19)25-22)12-14-3-5-17-9-15(13-27)4-6-16(17)8-14/h3-6,8-11,27H,1-2,7,12-13H2,(H3,23,24,25)
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 38n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Thymidylate synthase (TS)

J Med Chem 35: 847-58 (1992)


BindingDB Entry DOI: 10.7270/Q2X0660R
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50005322
PNG
(CHEMBL353813 | [6-(2-Amino-1,6,7,8-tetrahydro-imid...)
Show SMILES Nc1nc2cc3CCCN(Cc4ccc5cc(CO)ccc5c4)c3cc2[nH]1
Show InChI InChI=1S/C22H22N4O/c23-22-24-19-10-18-2-1-7-26(21(18)11-20(19)25-22)12-14-3-5-17-9-15(13-27)4-6-16(17)8-14/h3-6,8-11,27H,1-2,7,12-13H2,(H3,23,24,25)
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 39n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli Thymidylate synthase (TS)

J Med Chem 35: 847-58 (1992)


BindingDB Entry DOI: 10.7270/Q2X0660R
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50005332
PNG
(5-[4-(4-Methoxy-benzenesulfonyl)-benzyl]-5,6,7,8-t...)
Show SMILES COc1ccc(cc1)S(=O)(=O)c1ccc(CN2CCCc3cc4nc(N)[nH]c4cc23)cc1
Show InChI InChI=1S/C24H24N4O3S/c1-31-18-6-10-20(11-7-18)32(29,30)19-8-4-16(5-9-19)15-28-12-2-3-17-13-21-22(14-23(17)28)27-24(25)26-21/h4-11,13-14H,2-3,12,15H2,1H3,(H3,25,26,27)
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 40n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli Thymidylate synthase (TS)

J Med Chem 35: 847-58 (1992)


BindingDB Entry DOI: 10.7270/Q2X0660R
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)		BDBM50065591
PNG
(((S)-1-{(S)-1-[(S)-1-Formyl-3-(trityl-carbamoyl)-p...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C=O
Show InChI InChI=1S/C47H50N4O6/c1-34(2)30-41(50-46(56)57-33-36-20-10-4-11-21-36)45(55)49-42(31-35-18-8-3-9-19-35)44(54)48-40(32-52)28-29-43(53)51-47(37-22-12-5-13-23-37,38-24-14-6-15-25-38)39-26-16-7-17-27-39/h3-27,32,34,40-42H,28-31,33H2,1-2H3,(H,48,54)(H,49,55)(H,50,56)(H,51,53)/t40-,41-,42-/m0/s1
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 40n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against HRV-14 3C protease.

J Med Chem 41: 2786-805 (1998)


Article DOI: 10.1021/jm980071x
BindingDB Entry DOI: 10.7270/Q2F76BPF
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50005330
PNG
(5-(4-Benzenesulfonyl-benzyl)-5,6,7,8-tetrahydro-1H...)
Show SMILES Nc1nc2cc3CCCN(Cc4ccc(cc4)S(=O)(=O)c4ccccc4)c3cc2[nH]1
Show InChI InChI=1S/C23H22N4O2S/c24-23-25-20-13-17-5-4-12-27(22(17)14-21(20)26-23)15-16-8-10-19(11-9-16)30(28,29)18-6-2-1-3-7-18/h1-3,6-11,13-14H,4-5,12,15H2,(H3,24,25,26)
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 43n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli Thymidylate synthase (TS)

J Med Chem 35: 847-58 (1992)


BindingDB Entry DOI: 10.7270/Q2X0660R
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50005327
PNG
(5-[4-(4-Methoxy-benzenesulfonyl)-benzyl]-1-methyl-...)
Show SMILES COc1ccc(cc1)S(=O)(=O)c1ccc(CN2CCCc3cc4n(C)c(N)nc4cc23)cc1
Show InChI InChI=1S/C25H26N4O3S/c1-28-24-14-18-4-3-13-29(23(18)15-22(24)27-25(28)26)16-17-5-9-20(10-6-17)33(30,31)21-11-7-19(32-2)8-12-21/h5-12,14-15H,3-4,13,16H2,1-2H3,(H2,26,27)
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 51n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Thymidylate synthase (TS)

J Med Chem 35: 847-58 (1992)


BindingDB Entry DOI: 10.7270/Q2X0660R
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM9671
PNG
(1-[2-[N-(alpha,alpha-dimethylbenzyl)-N-ethylcarbam...)
Show SMILES CCN(C(=O)c1ccccc1CC(O)CCc1ccccc1C(=O)N(CCO)C1(CC)CCCC1)C(C)(C)c1ccccc1
Show InChI InChI=1S/C38H50N2O4/c1-5-38(24-14-15-25-38)40(26-27-41)36(44)33-20-12-10-16-29(33)22-23-32(42)28-30-17-11-13-21-34(30)35(43)39(6-2)37(3,4)31-18-8-7-9-19-31/h7-13,16-21,32,41-42H,5-6,14-15,22-28H2,1-4H3
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 51n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu-(p-NO2-Phe)-Glu-Ala-Nleu-Ser was use...

J Med Chem 39: 2795-811 (1996)


Article DOI: 10.1021/jm960092w
BindingDB Entry DOI: 10.7270/Q2028PRG
More data for this
Ligand-Target Pair
Genome polyprotein


(Human rhinovirus B)		BDBM50065596
PNG
(((S)-1-{(S)-1-[(S)-1-Formyl-2-(2-oxo-pyrrolidin-1-...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CN1CCCC1=O)C=O
Show InChI InChI=1S/C30H38N4O6/c1-21(2)16-25(33-30(39)40-20-23-12-7-4-8-13-23)29(38)32-26(17-22-10-5-3-6-11-22)28(37)31-24(19-35)18-34-15-9-14-27(34)36/h3-8,10-13,19,21,24-26H,9,14-18,20H2,1-2H3,(H,31,37)(H,32,38)(H,33,39)/t24-,25-,26-/m0/s1
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 52n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against HRV-14 3C protease.

J Med Chem 41: 2786-805 (1998)


Article DOI: 10.1021/jm980071x
BindingDB Entry DOI: 10.7270/Q2F76BPF
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM9662
PNG
(2-(4-{2-[tert-butyl(2-hydroxyethyl)carbamoyl]pheny...)
Show SMILES Cc1ccc(CC(O)CCc2ccccc2C(=O)N(CCO)C(C)(C)C)c(c1)C(=O)N(CCO)C(C)(C)c1ccccc1
Show InChI InChI=1S/C36H48N2O5/c1-26-16-17-28(32(24-26)34(43)38(21-23-40)36(5,6)29-13-8-7-9-14-29)25-30(41)19-18-27-12-10-11-15-31(27)33(42)37(20-22-39)35(2,3)4/h7-17,24,30,39-41H,18-23,25H2,1-6H3
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 63n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu-(p-NO2-Phe)-Glu-Ala-Nleu-Ser was use...

J Med Chem 39: 2795-811 (1996)


Article DOI: 10.1021/jm960092w
BindingDB Entry DOI: 10.7270/Q2028PRG
More data for this
Ligand-Target Pair
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