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Compile Data Set for Download or QSAR

Found 89 hits with Last Name = 'fuhry' and Initial = 'ma'   
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)		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)		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
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
Thymidylate synthase


(Escherichia coli)		BDBM50008294
PNG
(2-(4-(((2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)m...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)
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 3n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Thymidylate synthase of E. coli (Ki)

J Med Chem 34: 1925-34 (1991)


BindingDB Entry DOI: 10.7270/Q25Q4V1Q
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
Thymidylate synthase


(Escherichia coli)		BDBM50012244
PNG
(2-{4-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6-ylm...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H24N4O6/c1-3-12-29(14-16-4-9-20-19(13-16)24(33)27-15(2)26-20)18-7-5-17(6-8-18)23(32)28-21(25(34)35)10-11-22(30)31/h1,4-9,13,21H,10-12,14H2,2H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)
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 4.80n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Thymidylate synthase of E. coli (Ki)

J Med Chem 34: 1925-34 (1991)


BindingDB Entry DOI: 10.7270/Q25Q4V1Q
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
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
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
Thymidylate synthase


(Homo sapiens (Human))		BDBM50012244
PNG
(2-{4-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6-ylm...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H24N4O6/c1-3-12-29(14-16-4-9-20-19(13-16)24(33)27-15(2)26-20)18-7-5-17(6-8-18)23(32)28-21(25(34)35)10-11-22(30)31/h1,4-9,13,21H,10-12,14H2,2H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)
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 8.5n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Thymidylate synthase (Ki)

J Med Chem 34: 1925-34 (1991)


BindingDB Entry DOI: 10.7270/Q25Q4V1Q
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
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
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))		BDBM50008294
PNG
(2-(4-(((2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)m...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)
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 12n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Thymidylate synthase (Ki)

J Med Chem 34: 1925-34 (1991)


BindingDB Entry DOI: 10.7270/Q25Q4V1Q
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
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
Thymidylate synthase


(Homo sapiens (Human))		BDBM50011244
PNG
(6-{[(4-Benzenesulfonyl-phenyl)-prop-2-ynyl-amino]-...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)(=O)c3ccccc3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H21N3O3S/c1-3-15-28(17-19-9-14-24-23(16-19)25(29)27-18(2)26-24)20-10-12-22(13-11-20)32(30,31)21-7-5-4-6-8-21/h1,4-14,16H,15,17H2,2H3,(H,26,27,29)
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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 (Ki)

J Med Chem 34: 1925-34 (1991)


BindingDB Entry DOI: 10.7270/Q25Q4V1Q
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
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
Thymidylate synthase


(Escherichia coli)		BDBM50011244
PNG
(6-{[(4-Benzenesulfonyl-phenyl)-prop-2-ynyl-amino]-...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)(=O)c3ccccc3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H21N3O3S/c1-3-15-28(17-19-9-14-24-23(16-19)25(29)27-18(2)26-24)20-10-12-22(13-11-20)32(30,31)21-7-5-4-6-8-21/h1,4-14,16H,15,17H2,2H3,(H,26,27,29)
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 25n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Thymidylate synthase of E. coli (Ki)

J Med Chem 34: 1925-34 (1991)


BindingDB Entry DOI: 10.7270/Q25Q4V1Q
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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 31n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Thymidylate synthase (Ki)

J Med Chem 34: 1925-34 (1991)


BindingDB Entry DOI: 10.7270/Q25Q4V1Q
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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 31n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Thymidylate synthase (Ki)

J Med Chem 34: 1925-34 (1991)


BindingDB Entry DOI: 10.7270/Q25Q4V1Q
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50012245
PNG
(6-{[(4-Benzenesulfonyl-3-trifluoromethyl-phenyl)-p...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(c3)C(F)(F)F)S(=O)(=O)c3ccccc3)cc2c(=O)[nH]1
Show InChI InChI=1S/C26H20F3N3O3S/c1-3-13-32(16-18-9-11-23-21(14-18)25(33)31-17(2)30-23)19-10-12-24(22(15-19)26(27,28)29)36(34,35)20-7-5-4-6-8-20/h1,4-12,14-15H,13,16H2,2H3,(H,30,31,33)
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 37n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Thymidylate synthase of E. coli (Ki)

J Med Chem 34: 1925-34 (1991)


BindingDB Entry DOI: 10.7270/Q25Q4V1Q
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
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


(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 Thymidylate synthase of E. coli (Ki)

J Med Chem 34: 1925-34 (1991)


BindingDB Entry DOI: 10.7270/Q25Q4V1Q
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50012245
PNG
(6-{[(4-Benzenesulfonyl-3-trifluoromethyl-phenyl)-p...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(c3)C(F)(F)F)S(=O)(=O)c3ccccc3)cc2c(=O)[nH]1
Show InChI InChI=1S/C26H20F3N3O3S/c1-3-13-32(16-18-9-11-23-21(14-18)25(33)31-17(2)30-23)19-10-12-24(22(15-19)26(27,28)29)36(34,35)20-7-5-4-6-8-20/h1,4-12,14-15H,13,16H2,2H3,(H,30,31,33)
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 50n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Thymidylate synthase (Ki)

J Med Chem 34: 1925-34 (1991)


BindingDB Entry DOI: 10.7270/Q25Q4V1Q
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
Thymidylate synthase


(Homo sapiens (Human))		BDBM50005323
PNG
(5-[4-(Piperazine-1-sulfonyl)-benzyl]-5,6,7,8-tetra...)
Show SMILES Nc1nc2cc3CCCN(Cc4ccc(cc4)S(=O)(=O)N4CCNCC4)c3cc2[nH]1
Show InChI InChI=1S/C21H26N6O2S/c22-21-24-18-12-16-2-1-9-26(20(16)13-19(18)25-21)14-15-3-5-17(6-4-15)30(28,29)27-10-7-23-8-11-27/h3-6,12-13,23H,1-2,7-11,14H2,(H3,22,24,25)
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 64n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Thymidylate synthase (Ki)

J Med Chem 34: 1925-34 (1991)


BindingDB Entry DOI: 10.7270/Q25Q4V1Q
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50005323
PNG
(5-[4-(Piperazine-1-sulfonyl)-benzyl]-5,6,7,8-tetra...)
Show SMILES Nc1nc2cc3CCCN(Cc4ccc(cc4)S(=O)(=O)N4CCNCC4)c3cc2[nH]1
Show InChI InChI=1S/C21H26N6O2S/c22-21-24-18-12-16-2-1-9-26(20(16)13-19(18)25-21)14-15-3-5-17(6-4-15)30(28,29)27-10-7-23-8-11-27/h3-6,12-13,23H,1-2,7-11,14H2,(H3,22,24,25)
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 64n/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


(Homo sapiens (Human))		BDBM50012240
PNG
(6-({[4-(Indole-1-sulfonyl)-phenyl]-prop-2-ynyl-ami...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)(=O)n3ccc4ccccc34)cc2c(=O)[nH]1
Show InChI InChI=1S/C27H22N4O3S/c1-3-15-30(18-20-8-13-25-24(17-20)27(32)29-19(2)28-25)22-9-11-23(12-10-22)35(33,34)31-16-14-21-6-4-5-7-26(21)31/h1,4-14,16-17H,15,18H2,2H3,(H,28,29,32)
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 69n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Thymidylate synthase (Ki)

J Med Chem 34: 1925-34 (1991)


BindingDB Entry DOI: 10.7270/Q25Q4V1Q
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM3422
PNG
(N-tert-butyl-2-(3-hydroxy-4-{2-[(2-hydroxyethyl)(2...)
Show SMILES CC(C)(C)N(CCO)C(=O)c1ccccc1CCC(O)Cc1ccccc1C(=O)N(CCO)C(C)(C)c1ccccc1
Show InChI InChI=1S/C35H46N2O5/c1-34(2,3)36(21-23-38)32(41)30-17-11-9-13-26(30)19-20-29(40)25-27-14-10-12-18-31(27)33(42)37(22-24-39)35(4,5)28-15-7-6-8-16-28/h6-18,29,38-40H,19-25H2,1-5H3
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 90 -41.8n/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


(Escherichia coli)		BDBM50005323
PNG
(5-[4-(Piperazine-1-sulfonyl)-benzyl]-5,6,7,8-tetra...)
Show SMILES Nc1nc2cc3CCCN(Cc4ccc(cc4)S(=O)(=O)N4CCNCC4)c3cc2[nH]1
Show InChI InChI=1S/C21H26N6O2S/c22-21-24-18-12-16-2-1-9-26(20(16)13-19(18)25-21)14-15-3-5-17(6-4-15)30(28,29)27-10-7-23-8-11-27/h3-6,12-13,23H,1-2,7-11,14H2,(H3,22,24,25)
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 140n/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)		BDBM50005323
PNG
(5-[4-(Piperazine-1-sulfonyl)-benzyl]-5,6,7,8-tetra...)
Show SMILES Nc1nc2cc3CCCN(Cc4ccc(cc4)S(=O)(=O)N4CCNCC4)c3cc2[nH]1
Show InChI InChI=1S/C21H26N6O2S/c22-21-24-18-12-16-2-1-9-26(20(16)13-19(18)25-21)14-15-3-5-17(6-4-15)30(28,29)27-10-7-23-8-11-27/h3-6,12-13,23H,1-2,7-11,14H2,(H3,22,24,25)
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 140n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Thymidylate synthase of E. coli (Ki)

J Med Chem 34: 1925-34 (1991)


BindingDB Entry DOI: 10.7270/Q25Q4V1Q
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50012240
PNG
(6-({[4-(Indole-1-sulfonyl)-phenyl]-prop-2-ynyl-ami...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)(=O)n3ccc4ccccc34)cc2c(=O)[nH]1
Show InChI InChI=1S/C27H22N4O3S/c1-3-15-30(18-20-8-13-25-24(17-20)27(32)29-19(2)28-25)22-9-11-23(12-10-22)35(33,34)31-16-14-21-6-4-5-7-26(21)31/h1,4-14,16-17H,15,18H2,2H3,(H,28,29,32)
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 150n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Thymidylate synthase of E. coli (Ki)

J Med Chem 34: 1925-34 (1991)


BindingDB Entry DOI: 10.7270/Q25Q4V1Q
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50005331
PNG
(5-(4-Benzenesulfonyl-phenylsulfanyl)-5,6,7,8-tetra...)
Show SMILES Nc1nc2cc3CCCC(Sc4ccc(cc4)S(=O)(=O)c4ccccc4)c3cc2[nH]1
Show InChI InChI=1S/C23H21N3O2S2/c24-23-25-20-13-15-5-4-8-22(19(15)14-21(20)26-23)29-16-9-11-18(12-10-16)30(27,28)17-6-2-1-3-7-17/h1-3,6-7,9-14,22H,4-5,8H2,(H3,24,25,26)
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 230n/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)		BDBM50005331
PNG
(5-(4-Benzenesulfonyl-phenylsulfanyl)-5,6,7,8-tetra...)
Show SMILES Nc1nc2cc3CCCC(Sc4ccc(cc4)S(=O)(=O)c4ccccc4)c3cc2[nH]1
Show InChI InChI=1S/C23H21N3O2S2/c24-23-25-20-13-15-5-4-8-22(19(15)14-21(20)26-23)29-16-9-11-18(12-10-16)30(27,28)17-6-2-1-3-7-17/h1-3,6-7,9-14,22H,4-5,8H2,(H3,24,25,26)
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 350n/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))		BDBM50012243
PNG
(2-Methyl-6-{[prop-2-ynyl-(3-trifluoromethyl-phenyl...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3cccc(c3)C(F)(F)F)cc2c(=O)[nH]1
Show InChI InChI=1S/C20H16F3N3O/c1-3-9-26(16-6-4-5-15(11-16)20(21,22)23)12-14-7-8-18-17(10-14)19(27)25-13(2)24-18/h1,4-8,10-11H,9,12H2,2H3,(H,24,25,27)
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 390n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Thymidylate synthase (Ki)

J Med Chem 34: 1925-34 (1991)


BindingDB Entry DOI: 10.7270/Q25Q4V1Q
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50005325
PNG
(5-[4-(4-Methoxy-benzenesulfonyl)-benzyl]-2-methyl-...)
Show SMILES COc1ccc(cc1)S(=O)(=O)c1ccc(CN2CCCc3cc4nc(C)[nH]c4cc23)cc1
Show InChI InChI=1S/C25H25N3O3S/c1-17-26-23-14-19-4-3-13-28(25(19)15-24(23)27-17)16-18-5-9-21(10-6-18)32(29,30)22-11-7-20(31-2)8-12-22/h5-12,14-15H,3-4,13,16H2,1-2H3,(H,26,27)
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 440n/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)		BDBM50012243
PNG
(2-Methyl-6-{[prop-2-ynyl-(3-trifluoromethyl-phenyl...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3cccc(c3)C(F)(F)F)cc2c(=O)[nH]1
Show InChI InChI=1S/C20H16F3N3O/c1-3-9-26(16-6-4-5-15(11-16)20(21,22)23)12-14-7-8-18-17(10-14)19(27)25-13(2)24-18/h1,4-8,10-11H,9,12H2,2H3,(H,24,25,27)
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 450n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Thymidylate synthase of E. coli (Ki)

J Med Chem 34: 1925-34 (1991)


BindingDB Entry DOI: 10.7270/Q25Q4V1Q
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50005326
PNG
(5-[4-(4-Methoxy-benzenesulfonyl)-benzyl]-1,2-dimet...)
Show SMILES COc1ccc(cc1)S(=O)(=O)c1ccc(CN2CCCc3cc4n(C)c(C)nc4cc23)cc1
Show InChI InChI=1S/C26H27N3O3S/c1-18-27-24-16-25-20(15-26(24)28(18)2)5-4-14-29(25)17-19-6-10-22(11-7-19)33(30,31)23-12-8-21(32-3)9-13-23/h6-13,15-16H,4-5,14,17H2,1-3H3
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 480n/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)		BDBM3410
PNG
(2-Butanol deriv. 18 | N-tert-butyl-2-[(3S)-4-[1-(t...)
Show SMILES CC(C)(C)NC(=O)c1c(CC[C@H](O)Cc2ccc3ccccc3c2C(=O)NC(C)(C)C)ccc2ccccc12 |r|
Show InChI InChI=1S/C34H40N2O3/c1-33(2,3)35-31(38)29-24(17-15-22-11-7-9-13-27(22)29)19-20-26(37)21-25-18-16-23-12-8-10-14-28(23)30(25)32(39)36-34(4,5)6/h7-18,26,37H,19-21H2,1-6H3,(H,35,38)(H,36,39)/t26-/m0/s1
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 480 -37.5n/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...

J Med Chem 39: 2781-94 (1996)


Article DOI: 10.1021/jm960093o
BindingDB Entry DOI: 10.7270/Q2K072F6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM3410
PNG
(2-Butanol deriv. 18 | N-tert-butyl-2-[(3S)-4-[1-(t...)
Show SMILES CC(C)(C)NC(=O)c1c(CC[C@H](O)Cc2ccc3ccccc3c2C(=O)NC(C)(C)C)ccc2ccccc12 |r|
Show InChI InChI=1S/C34H40N2O3/c1-33(2,3)35-31(38)29-24(17-15-22-11-7-9-13-27(22)29)19-20-26(37)21-25-18-16-23-12-8-10-14-28(23)30(25)32(39)36-34(4,5)6/h7-18,26,37H,19-21H2,1-6H3,(H,35,38)(H,36,39)/t26-/m0/s1
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 481 -37.5n/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


(Escherichia coli)		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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 500n/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))		BDBM50005202
PNG
(6-[(4-Benzenesulfonyl-benzyl)-methyl-amino]-1-meth...)
Show SMILES CN(Cc1ccc(cc1)S(=O)(=O)c1ccccc1)c1ccc2NC(=O)c3cccc1c23
Show InChI InChI=1S/C25H20N2O3S/c1-27(23-15-14-22-24-20(23)8-5-9-21(24)25(28)26-22)16-17-10-12-19(13-11-17)31(29,30)18-6-3-2-4-7-18/h2-15H,16H2,1H3,(H,26,28)
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 770n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Thymidylate synthase (Ki)

J Med Chem 34: 1925-34 (1991)


BindingDB Entry DOI: 10.7270/Q25Q4V1Q
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50005333
PNG
(CHEMBL169726 | [5-(4-Benzenesulfonyl-benzyl)-5,6,7...)
Show SMILES CNc1nc2cc3CCCN(Cc4ccc(cc4)S(=O)(=O)c4ccccc4)c3cc2[nH]1
Show InChI InChI=1S/C24H24N4O2S/c1-25-24-26-21-14-18-6-5-13-28(23(18)15-22(21)27-24)16-17-9-11-20(12-10-17)31(29,30)19-7-3-2-4-8-19/h2-4,7-12,14-15H,5-6,13,16H2,1H3,(H2,25,26,27)
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 770n/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


(Homo sapiens (Human))		BDBM50005183
PNG
(1-Methyl-6-{methyl-[4-(piperazine-1-sulfonyl)-benz...)
Show SMILES CN(Cc1ccc(cc1)S(=O)(=O)N1CCNCC1)c1ccc2NC(=O)c3cccc1c23
Show InChI InChI=1S/C23H24N4O3S/c1-26(21-10-9-20-22-18(21)3-2-4-19(22)23(28)25-20)15-16-5-7-17(8-6-16)31(29,30)27-13-11-24-12-14-27/h2-10,24H,11-15H2,1H3,(H,25,28)
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 840n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Thymidylate synthase (Ki)

J Med Chem 34: 1925-34 (1991)


BindingDB Entry DOI: 10.7270/Q25Q4V1Q
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50005202
PNG
(6-[(4-Benzenesulfonyl-benzyl)-methyl-amino]-1-meth...)
Show SMILES CN(Cc1ccc(cc1)S(=O)(=O)c1ccccc1)c1ccc2NC(=O)c3cccc1c23
Show InChI InChI=1S/C25H20N2O3S/c1-27(23-15-14-22-24-20(23)8-5-9-21(24)25(28)26-22)16-17-10-12-19(13-11-17)31(29,30)18-6-3-2-4-7-18/h2-15H,16H2,1H3,(H,26,28)
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>1.00E+3n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Thymidylate synthase of E. coli (Ki)

J Med Chem 34: 1925-34 (1991)


BindingDB Entry DOI: 10.7270/Q25Q4V1Q
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM3421
PNG
(N-tert-Butyl-N-(2-hydroxyethyl)-2-[3-hydroxy-4-[2-...)
Show SMILES CC(C)(C)N(CCO)C(=O)c1ccccc1CCC(O)Cc1ccccc1C(=O)N(CCO)C(C)(C)C
Show InChI InChI=1S/C30H44N2O5/c1-29(2,3)31(17-19-33)27(36)25-13-9-7-11-22(25)15-16-24(35)21-23-12-8-10-14-26(23)28(37)32(18-20-34)30(4,5)6/h7-14,24,33-35H,15-21H2,1-6H3
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 1.10E+3 -35.4n/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
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