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Compile Data Set for Download or QSAR

Found 405 hits from Agouron Pharmaceuticals, Inc.   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Thymidylate synthase


(Homo sapiens (human))
BDBM50046660
PNG
(2-[4-(2-Amino-6-methyl-4-oxo-3,4-dihydro-quinazoli...)
Show SMILES Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)C(=O)N[C@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H20N4O6S/c1-10-2-7-13-16(19(29)25-21(22)24-13)17(10)32-12-5-3-11(4-6-12)18(28)23-14(20(30)31)8-9-15(26)27/h2-7,14H,8-9H2,1H3,(H,23,28)(H,26,27)(H,30,31)(H3,22,24,25,29)/t14-/m1/s1
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0.124n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Compound was tested for TS activity against human Thymidylate synthase by tight binding kinetics


J Med Chem 36: 733-46 (1993)


Article DOI: 10.1021/jm00058a010
BindingDB Entry DOI: 10.7270/Q2HM57JF
More data for this
Ligand-Target Pair
HIV-1 Protease


(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
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM519
PNG
((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
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0.900 -12.8n/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
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM519
PNG
((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
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0.900 -12.8n/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 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)
Thymidylate synthase


(Homo sapiens (human))
BDBM50046665
PNG
(2-[4-(2,6-Dimethyl-4-oxo-3,4-dihydro-quinazolin-5-...)
Show SMILES Cc1nc2ccc(C)c(Sc3ccc(cc3)C(=O)N[C@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C22H21N3O6S/c1-11-3-8-15-18(21(29)24-12(2)23-15)19(11)32-14-6-4-13(5-7-14)20(28)25-16(22(30)31)9-10-17(26)27/h3-8,16H,9-10H2,1-2H3,(H,25,28)(H,26,27)(H,30,31)(H,23,24,29)/t16-/m1/s1
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1.31n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Compound was tested for TS activity against human Thymidylate synthase by tight binding kinetics


J Med Chem 36: 733-46 (1993)


Article DOI: 10.1021/jm00058a010
BindingDB Entry DOI: 10.7270/Q2HM57JF
More data for this
Ligand-Target Pair
HIV-1 Protease


(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
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 -12.5n/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
Glycinamide ribonucleotide formyltransferase (GARFTase)


(Homo sapiens (Human))
BDBM50059331
PNG
((R)-2-({5-[2-(2-Amino-4-oxo-4,6,7,8-tetrahydro-3H-...)
Show SMILES Cc1cc(sc1CCC1CNc2nc(N)[nH]c(=O)c2S1)C(=O)N[C@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C19H23N5O6S2/c1-8-6-12(16(27)22-10(18(29)30)3-5-13(25)26)32-11(8)4-2-9-7-21-15-14(31-9)17(28)24-19(20)23-15/h6,9-10H,2-5,7H2,1H3,(H,22,27)(H,25,26)(H,29,30)(H4,20,21,23,24,28)/t9?,10-/m1/s1
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2n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Glycinamide Ribonucleotide Transformylase (GART) using N10-formyl-5,8-dideazafolate (FDDF) as the cofactor .


J Med Chem 40: 2502-24 (1997)


Article DOI: 10.1021/jm9607459
BindingDB Entry DOI: 10.7270/Q29C6WJD
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(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
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)
HIV-1 Protease


(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
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 -12.3n/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
HIV-1 Protease


(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
HIV-1 Protease


(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
HIV-1 Protease


(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 -12.3n/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)


Article DOI: 10.1021/jm00111a001
BindingDB Entry DOI: 10.7270/Q25Q4V1Q
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50055234
PNG
(1-(6-Methoxy-naphthalen-2-ylmethyl)-2,3-dioxo-2,3-...)
Show SMILES COc1ccc2cc(CN3C(=O)C(=O)c4cc(ccc34)C(N)=O)ccc2c1
Show InChI InChI=1S/C21H16N2O4/c1-27-16-6-4-13-8-12(2-3-14(13)9-16)11-23-18-7-5-15(20(22)25)10-17(18)19(24)21(23)26/h2-10H,11H2,1H3,(H2,22,25)
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3n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human rhinovirus 3C protease


J Med Chem 39: 5072-82 (1997)


Article DOI: 10.1021/jm960603e
BindingDB Entry DOI: 10.7270/Q2K936MP
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(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
Glycinamide ribonucleotide formyltransferase (GARFTase)


(Homo sapiens (Human))
BDBM50059333
PNG
((R)-2-({5-[2-(2-Amino-4-oxo-4,6,7,8-tetrahydro-3H-...)
Show SMILES Nc1nc2NCC(CCc3ccc(s3)C(=O)N[C@H](CCC(O)=O)C(O)=O)Sc2c(=O)[nH]1
Show InChI InChI=1S/C18H21N5O6S2/c19-18-22-14-13(16(27)23-18)31-9(7-20-14)2-1-8-3-5-11(30-8)15(26)21-10(17(28)29)4-6-12(24)25/h3,5,9-10H,1-2,4,6-7H2,(H,21,26)(H,24,25)(H,28,29)(H4,19,20,22,23,27)/t9?,10-/m1/s1
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3n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Glycinamide Ribonucleotide Transformylase (GART) using N10-formyl-5,8-dideazafolate (FDDF) as the cofactor .


J Med Chem 40: 2502-24 (1997)


Article DOI: 10.1021/jm9607459
BindingDB Entry DOI: 10.7270/Q29C6WJD
More data for this
Ligand-Target Pair
Glycinamide ribonucleotide formyltransferase (GARFTase)


(Homo sapiens (Human))
BDBM50059332
PNG
(2-{3-[2-(2-Amino-4-oxo-4,6,7,8-tetrahydro-3H-pyrim...)
Show SMILES Nc1nc2NCC(CCc3cccc(c3)C(=O)NC(CCC(O)=O)C(O)=O)Sc2c(=O)[nH]1
Show InChI InChI=1S/C20H23N5O6S/c21-20-24-16-15(18(29)25-20)32-12(9-22-16)5-4-10-2-1-3-11(8-10)17(28)23-13(19(30)31)6-7-14(26)27/h1-3,8,12-13H,4-7,9H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)
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3.40n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Glycinamide Ribonucleotide Transformylase (GART) using N10-formyl-5,8-dideazafolate (FDDF) as the cofactor .


J Med Chem 40: 2502-24 (1997)


Article DOI: 10.1021/jm9607459
BindingDB Entry DOI: 10.7270/Q29C6WJD
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50055232
PNG
(1-(6-Hydroxy-naphthalen-2-ylmethyl)-2,3-dioxo-2,3-...)
Show SMILES NC(=O)c1ccc2N(Cc3ccc4cc(O)ccc4c3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C20H14N2O4/c21-19(25)14-4-6-17-16(9-14)18(24)20(26)22(17)10-11-1-2-13-8-15(23)5-3-12(13)7-11/h1-9,23H,10H2,(H2,21,25)
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4n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human rhinovirus 3C protease


J Med Chem 39: 5072-82 (1997)


Article DOI: 10.1021/jm960603e
BindingDB Entry DOI: 10.7270/Q2K936MP
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM50035018
PNG
(5,N*6*-Dimethyl-N*6*-(2-methyl-pyridin-4-ylmethyl)...)
Show SMILES CN(Cc1ccnc(C)c1)c1ccc2N=C(N)c3ccc(C)c1c23
Show InChI InChI=1S/C20H20N4/c1-12-4-5-15-19-16(23-20(15)21)6-7-17(18(12)19)24(3)11-14-8-9-22-13(2)10-14/h4-10H,11H2,1-3H3,(H2,21,23)
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4n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory effect against recombinant human thymidylate synthase


J Med Chem 38: 1892-903 (1995)


Article DOI: 10.1021/jm00011a009
BindingDB Entry DOI: 10.7270/Q2X929B2
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50055218
PNG
(1-(2-naphthlmethyl) isatin-5-carboxamide | 1-Napht...)
Show SMILES NC(=O)c1ccc2N(Cc3ccc4ccccc4c3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C20H14N2O3/c21-19(24)15-7-8-17-16(10-15)18(23)20(25)22(17)11-12-5-6-13-3-1-2-4-14(13)9-12/h1-10H,11H2,(H2,21,24)
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4n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human rhinovirus 3C protease


J Med Chem 39: 5072-82 (1997)


Article DOI: 10.1021/jm960603e
BindingDB Entry DOI: 10.7270/Q2K936MP
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50055213
PNG
(1-(3,5-Dihydroxy-benzyl)-2,3-dioxo-2,3-dihydro-1H-...)
Show SMILES NC(=O)c1ccc2N(Cc3cc(O)cc(O)c3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C16H12N2O5/c17-15(22)9-1-2-13-12(5-9)14(21)16(23)18(13)7-8-3-10(19)6-11(20)4-8/h1-6,19-20H,7H2,(H2,17,22)
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4n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human rhinovirus 3C protease


J Med Chem 39: 5072-82 (1997)


Article DOI: 10.1021/jm960603e
BindingDB Entry DOI: 10.7270/Q2K936MP
More data for this
Ligand-Target Pair
HIV-1 Protease


(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
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)


Article DOI: 10.1021/jm00111a001
BindingDB Entry DOI: 10.7270/Q25Q4V1Q
More data for this
Ligand-Target Pair
HIV-1 Protease


(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
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 -11.8n/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)
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)


Article DOI: 10.1021/jm00083a007
BindingDB Entry DOI: 10.7270/Q2X0660R
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(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
Human rhinovirus A protease


(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
Human rhinovirus A protease


(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
HIV-1 Protease


(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
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)


Article DOI: 10.1021/jm00083a007
BindingDB Entry DOI: 10.7270/Q2X0660R
More data for this
Ligand-Target Pair
HIV-1 Protease


(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
Human rhinovirus A protease


(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
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50055217
PNG
(1-(3,4-Dimethyl-benzyl)-2,3-dioxo-2,3-dihydro-1H-i...)
Show SMILES Cc1ccc(CN2C(=O)C(=O)c3cc(ccc23)C(N)=O)cc1C
Show InChI InChI=1S/C18H16N2O3/c1-10-3-4-12(7-11(10)2)9-20-15-6-5-13(17(19)22)8-14(15)16(21)18(20)23/h3-8H,9H2,1-2H3,(H2,19,22)
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6n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human rhinovirus 3C protease


J Med Chem 39: 5072-82 (1997)


Article DOI: 10.1021/jm960603e
BindingDB Entry DOI: 10.7270/Q2K936MP
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(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)


Article DOI: 10.1021/jm00083a007
BindingDB Entry DOI: 10.7270/Q2X0660R
More data for this
Ligand-Target Pair
HIV-1 Protease


(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
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)


Article DOI: 10.1021/jm00111a001
BindingDB Entry DOI: 10.7270/Q25Q4V1Q
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Glycinamide ribonucleotide formyltransferase (GARFTase)


(Homo sapiens (Human))
BDBM50059342
PNG
((S)-2-({5-[3-(2,4-Diamino-6-oxo-1,6-dihydro-pyrimi...)
Show SMILES Cc1cc(CCCSc2c(N)nc(N)[nH]c2=O)sc1C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C18H23N5O6S2/c1-8-7-9(3-2-6-30-13-14(19)22-18(20)23-16(13)27)31-12(8)15(26)21-10(17(28)29)4-5-11(24)25/h7,10H,2-6H2,1H3,(H,21,26)(H,24,25)(H,28,29)(H5,19,20,22,23,27)/t10-/m0/s1
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8.5n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Glycinamide Ribonucleotide Transformylase (GART) using N10-formyl-5,8-dideazafolate (FDDF) as the cofactor .


J Med Chem 40: 2502-24 (1997)


Article DOI: 10.1021/jm9607459
BindingDB Entry DOI: 10.7270/Q29C6WJD
More data for this
Ligand-Target Pair
HIV-1 Protease


(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
HIV-1 Protease


(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
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
HIV-1 Protease


(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
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50055225
PNG
(1-(4-Methyl-benzyl)-2,3-dioxo-2,3-dihydro-1H-indol...)
Show SMILES Cc1ccc(CN2C(=O)C(=O)c3cc(ccc23)C(N)=O)cc1
Show InChI InChI=1S/C17H14N2O3/c1-10-2-4-11(5-3-10)9-19-14-7-6-12(16(18)21)8-13(14)15(20)17(19)22/h2-8H,9H2,1H3,(H2,18,21)
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10n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human rhinovirus 3C protease


J Med Chem 39: 5072-82 (1997)


Article DOI: 10.1021/jm960603e
BindingDB Entry DOI: 10.7270/Q2K936MP
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM50035012
PNG
(5,N*6*-Dimethyl-N*6*-pyridazin-4-ylmethyl-benzo[cd...)
Show SMILES CN(Cc1ccnnc1)c1ccc2N=C(N)c3ccc(C)c1c23
Show InChI InChI=1S/C18H17N5/c1-11-3-4-13-17-14(22-18(13)19)5-6-15(16(11)17)23(2)10-12-7-8-20-21-9-12/h3-9H,10H2,1-2H3,(H2,19,22)
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10n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory effect against recombinant human thymidylate synthase


J Med Chem 38: 1892-903 (1995)


Article DOI: 10.1021/jm00011a009
BindingDB Entry DOI: 10.7270/Q2X929B2
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(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


(Homo sapiens (human))
BDBM50046646
PNG
(2-Amino-6-methyl-5-(pyridazin-4-ylsulfanyl)-3H-qui...)
Show SMILES Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccnnc1
Show InChI InChI=1S/C13H11N5OS/c1-7-2-3-9-10(12(19)18-13(14)17-9)11(7)20-8-4-5-15-16-6-8/h2-6H,1H3,(H3,14,17,18,19)
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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


J Med Chem 36: 733-46 (1993)


Article DOI: 10.1021/jm00058a010
BindingDB Entry DOI: 10.7270/Q2HM57JF
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)


Article DOI: 10.1021/jm00083a007
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)


Article DOI: 10.1021/jm00083a007
BindingDB Entry DOI: 10.7270/Q2X0660R
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50055212
PNG
(1-(3-Hydroxy-benzyl)-2,3-dioxo-2,3-dihydro-1H-indo...)
Show SMILES NC(=O)c1ccc2N(Cc3cccc(O)c3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C16H12N2O4/c17-15(21)10-4-5-13-12(7-10)14(20)16(22)18(13)8-9-2-1-3-11(19)6-9/h1-7,19H,8H2,(H2,17,21)
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11n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human rhinovirus 3C protease


J Med Chem 39: 5072-82 (1997)


Article DOI: 10.1021/jm960603e
BindingDB Entry DOI: 10.7270/Q2K936MP
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)


Article DOI: 10.1021/jm00111a001
BindingDB Entry DOI: 10.7270/Q25Q4V1Q
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Human rhinovirus A protease


(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
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