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Compile Data Set for Download or QSAR

Found 65 hits with Last Name = 'balasubramanian' and Initial = 'n'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
HMG-CoA synthase


(Rattus norvegicus)
BDBM50452635
PNG
(CHEMBL2367463)
Show SMILES Cn1nnnc1C(\C=C\[C@H]1C[C@H](O)CC(=O)O1)=C(c1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C23H20F2N4O3/c1-29-23(26-27-28-29)20(11-10-19-12-18(30)13-21(31)32-19)22(14-2-6-16(24)7-3-14)15-4-8-17(25)9-5-15/h2-11,18-19,30H,12-13H2,1H3/b11-10+/t18-,19-/m0/s1
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n/an/a 19n/an/an/an/an/an/a



Bristol Myers Co.

Curated by ChEMBL


Assay Description
In vitro inhibition of rat liver microsomal HMG-CoA reductase activity


J Med Chem 32: 2038-41 (1989)


Article DOI: 10.1021/jm00129a004
BindingDB Entry DOI: 10.7270/Q28S4NXH
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50014351
PNG
(CHEMBL323373 | Sodium; 8-(2-tert-butyl-2H-tetrazol...)
Show SMILES CC(C)(C)n1nnc(n1)C(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)=C(c1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C26H28F2N4O4/c1-26(2,3)32-30-25(29-31-32)22(13-12-20(33)14-21(34)15-23(35)36)24(16-4-8-18(27)9-5-16)17-6-10-19(28)11-7-17/h4-13,20-21,33-34H,14-15H2,1-3H3,(H,35,36)/p-1/b13-12+/t20-,21-/m1/s1
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n/an/a 19n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was measured against rat liver HMG-CoA reductase using [2-14C]-acetate incorporation


J Med Chem 33: 2982-99 (1990)


Article DOI: 10.1021/jm00173a013
BindingDB Entry DOI: 10.7270/Q26T0N7R
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50014354
PNG
(6-[4,4-Bis-(4-fluoro-phenyl)-3-(1-methyl-1H-tetraz...)
Show SMILES Cn1nnnc1C(\C=C\[C@@H]1C[C@@H](O)CC(=O)O1)=C(c1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C23H20F2N4O3/c1-29-23(26-27-28-29)20(11-10-19-12-18(30)13-21(31)32-19)22(14-2-6-16(24)7-3-14)15-4-8-17(25)9-5-15/h2-11,18-19,30H,12-13H2,1H3/b11-10+/t18-,19-/m1/s1
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n/an/a 24n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was measured against rat liver HMG-CoA reductase using [2-14C]-acetate incorporation


J Med Chem 33: 2982-99 (1990)


Article DOI: 10.1021/jm00173a013
BindingDB Entry DOI: 10.7270/Q26T0N7R
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM34168
PNG
(LOVASTATIN | MLS000069585 | SMR000058779 | US91151...)
Show SMILES CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
Show InChI InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1
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n/an/a 27n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was measured against rat liver HMG-CoA reductase


J Med Chem 33: 2982-99 (1990)


Article DOI: 10.1021/jm00173a013
BindingDB Entry DOI: 10.7270/Q26T0N7R
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50014356
PNG
(CHEMBL320666 | Sodium; 9,9-bis-(4-fluoro-2-methyl-...)
Show SMILES Cc1cc(F)ccc1C(=C(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)c1nnnn1C)c1ccc(F)cc1C
Show InChI InChI=1S/C25H26F2N4O4/c1-14-10-16(26)4-7-20(14)24(21-8-5-17(27)11-15(21)2)22(25-28-29-30-31(25)3)9-6-18(32)12-19(33)13-23(34)35/h4-11,18-19,32-33H,12-13H2,1-3H3,(H,34,35)/p-1/b9-6+/t18-,19-/m1/s1
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n/an/a 29n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was measured against rat liver HMG-CoA reductase


J Med Chem 33: 2982-99 (1990)


Article DOI: 10.1021/jm00173a013
BindingDB Entry DOI: 10.7270/Q26T0N7R
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM34168
PNG
(LOVASTATIN | MLS000069585 | SMR000058779 | US91151...)
Show SMILES CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
Show InChI InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1
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n/an/a 32n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was measured against rat liver HMG-CoA reductase using [2-14C]-acetate incorporation


J Med Chem 33: 2982-99 (1990)


Article DOI: 10.1021/jm00173a013
BindingDB Entry DOI: 10.7270/Q26T0N7R
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50014345
PNG
(CHEMBL11804 | Sodium; (E)-(3R,5S)-9,9-bis-(4-fluor...)
Show SMILES Cn1nnnc1C(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)=C(c1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C23H22F2N4O4/c1-29-23(26-27-28-29)20(11-10-18(30)12-19(31)13-21(32)33)22(14-2-6-16(24)7-3-14)15-4-8-17(25)9-5-15/h2-11,18-19,30-31H,12-13H2,1H3,(H,32,33)/p-1/b11-10+/t18-,19-/m1/s1
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n/an/a 43n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was measured against rat liver HMG-CoA reductase


J Med Chem 33: 2982-99 (1990)


Article DOI: 10.1021/jm00173a013
BindingDB Entry DOI: 10.7270/Q26T0N7R
More data for this
Ligand-Target Pair
HMG-CoA synthase


(Rattus norvegicus)
BDBM50014354
PNG
(6-[4,4-Bis-(4-fluoro-phenyl)-3-(1-methyl-1H-tetraz...)
Show SMILES Cn1nnnc1C(\C=C\[C@@H]1C[C@@H](O)CC(=O)O1)=C(c1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C23H20F2N4O3/c1-29-23(26-27-28-29)20(11-10-19-12-18(30)13-21(31)32-19)22(14-2-6-16(24)7-3-14)15-4-8-17(25)9-5-15/h2-11,18-19,30H,12-13H2,1H3/b11-10+/t18-,19-/m1/s1
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n/an/a 43n/an/an/an/an/an/a



Bristol Myers Co.

Curated by ChEMBL


Assay Description
In vitro inhibition of rat liver microsomal HMG-CoA reductase activity


J Med Chem 32: 2038-41 (1989)


Article DOI: 10.1021/jm00129a004
BindingDB Entry DOI: 10.7270/Q28S4NXH
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50011210
PNG
(CHEMBL342422 | Sodium; 9,9-bis-(4-fluoro-phenyl)-3...)
Show SMILES Cn1nnnc1C(\C=C\C(O)C[C@@H](O)CC([O-])=O)=C(c1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C23H22F2N4O4/c1-29-23(26-27-28-29)20(11-10-18(30)12-19(31)13-21(32)33)22(14-2-6-16(24)7-3-14)15-4-8-17(25)9-5-15/h2-11,18-19,30-31H,12-13H2,1H3,(H,32,33)/p-1/b11-10+/t18?,19-/m1/s1
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n/an/a 43n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against rat liver microsomal HMG-CoA reductase


Bioorg Med Chem Lett 2: 99-104 (1992)


Article DOI: 10.1016/S0960-894X(00)80665-4
BindingDB Entry DOI: 10.7270/Q2X92B57
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50014358
PNG
(CHEMBL103192 | Sodium; 9-(4-fluoro-phenyl)-3,5-dih...)
Show SMILES Cn1nnnc1\C(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)=C(/c1ccccc1)c1ccc(F)cc1
Show InChI InChI=1S/C23H23FN4O4/c1-28-23(25-26-27-28)20(12-11-18(29)13-19(30)14-21(31)32)22(15-5-3-2-4-6-15)16-7-9-17(24)10-8-16/h2-12,18-19,29-30H,13-14H2,1H3,(H,31,32)/p-1/b12-11+,22-20+/t18-,19-/m1/s1
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n/an/a 44n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was measured against rat liver HMG-CoA reductase


J Med Chem 33: 2982-99 (1990)


Article DOI: 10.1021/jm00173a013
BindingDB Entry DOI: 10.7270/Q26T0N7R
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50014355
PNG
(CHEMBL103585 | Sodium; 7-(4'-fluoro-3,5,3'-trimeth...)
Show SMILES Cc1cc(C)c(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)c(c1)-c1ccc(F)c(C)c1
Show InChI InChI=1S/C22H25FO4/c1-13-8-14(2)19(6-5-17(24)11-18(25)12-22(26)27)20(9-13)16-4-7-21(23)15(3)10-16/h4-10,17-18,24-25H,11-12H2,1-3H3,(H,26,27)/p-1/b6-5+/t17-,18-/m1/s1
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n/an/a 52n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was measured against rat liver HMG-CoA reductase using [2-14C]-acetate incorporation


J Med Chem 33: 2982-99 (1990)


Article DOI: 10.1021/jm00173a013
BindingDB Entry DOI: 10.7270/Q26T0N7R
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50014365
PNG
(CHEMBL103547 | Sodium; 9,9-bis-(4-fluoro-3-methyl-...)
Show SMILES Cc1cc(ccc1F)C(=C(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)c1nnnn1C)c1ccc(F)c(C)c1
Show InChI InChI=1S/C25H26F2N4O4/c1-14-10-16(4-8-21(14)26)24(17-5-9-22(27)15(2)11-17)20(25-28-29-30-31(25)3)7-6-18(32)12-19(33)13-23(34)35/h4-11,18-19,32-33H,12-13H2,1-3H3,(H,34,35)/p-1/b7-6+/t18-,19-/m1/s1
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n/an/a 160n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was measured against rat liver HMG-CoA reductase


J Med Chem 33: 2982-99 (1990)


Article DOI: 10.1021/jm00173a013
BindingDB Entry DOI: 10.7270/Q26T0N7R
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50014361
PNG
(CHEMBL318754 | Sodium; 3,5-dihydroxy-8-(1-methyl-1...)
Show SMILES Cn1nnnc1C(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)=C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C23H24N4O4/c1-27-23(24-25-26-27)20(13-12-18(28)14-19(29)15-21(30)31)22(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-13,18-19,28-29H,14-15H2,1H3,(H,30,31)/p-1/b13-12+/t18-,19-/m1/s1
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n/an/a 190n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was measured against rat liver HMG-CoA reductase


J Med Chem 33: 2982-99 (1990)


Article DOI: 10.1021/jm00173a013
BindingDB Entry DOI: 10.7270/Q26T0N7R
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50014364
PNG
(CHEMBL318102 | Sodium; 8-[bis-(4-fluoro-phenyl)-me...)
Show SMILES CC(C)C(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)=C(c1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C24H26F2O4/c1-15(2)22(12-11-20(27)13-21(28)14-23(29)30)24(16-3-7-18(25)8-4-16)17-5-9-19(26)10-6-17/h3-12,15,20-21,27-28H,13-14H2,1-2H3,(H,29,30)/p-1/b12-11+/t20-,21-/m1/s1
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n/an/a 230n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was measured against rat liver HMG-CoA reductase


J Med Chem 33: 2982-99 (1990)


Article DOI: 10.1021/jm00173a013
BindingDB Entry DOI: 10.7270/Q26T0N7R
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50014363
PNG
(CHEMBL419542 | Sodium; 9,9-bis-(4-fluoro-phenyl)-3...)
Show SMILES O[C@H](C[C@H](O)C=CC(=C(c1ccc(F)cc1)c1ccc(F)cc1)c1nnn[nH]1)CC([O-])=O
Show InChI InChI=1S/C22H20F2N4O4/c23-15-5-1-13(2-6-15)21(14-3-7-16(24)8-4-14)19(22-25-27-28-26-22)10-9-17(29)11-18(30)12-20(31)32/h1-10,17-18,29-30H,11-12H2,(H,31,32)(H,25,26,27,28)/p-1/t17-,18-/m1/s1
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n/an/a 330n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was measured against rat liver HMG-CoA reductase


J Med Chem 33: 2982-99 (1990)


Article DOI: 10.1021/jm00173a013
BindingDB Entry DOI: 10.7270/Q26T0N7R
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50014349
PNG
(CHEMBL328846 | Sodium; 9,9-bis-(2-fluoro-4-methyl-...)
Show SMILES Cc1ccc(C(=C(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)c2nnnn2C)c2ccc(C)cc2F)c(F)c1
Show InChI InChI=1S/C25H26F2N4O4/c1-14-4-7-18(21(26)10-14)24(19-8-5-15(2)11-22(19)27)20(25-28-29-30-31(25)3)9-6-16(32)12-17(33)13-23(34)35/h4-11,16-17,32-33H,12-13H2,1-3H3,(H,34,35)/p-1/b9-6+/t16-,17-/m1/s1
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n/an/a 580n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was measured against rat liver HMG-CoA reductase


J Med Chem 33: 2982-99 (1990)


Article DOI: 10.1021/jm00173a013
BindingDB Entry DOI: 10.7270/Q26T0N7R
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50014362
PNG
(CHEMBL103661 | Sodium; 8-(1-ethyl-1H-tetrazol-5-yl...)
Show SMILES CCn1nnnc1C(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)=C(c1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C24H24F2N4O4/c1-2-30-24(27-28-29-30)21(12-11-19(31)13-20(32)14-22(33)34)23(15-3-7-17(25)8-4-15)16-5-9-18(26)10-6-16/h3-12,19-20,31-32H,2,13-14H2,1H3,(H,33,34)/p-1/b12-11+/t19-,20-/m1/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was measured against rat liver HMG-CoA reductase


J Med Chem 33: 2982-99 (1990)


Article DOI: 10.1021/jm00173a013
BindingDB Entry DOI: 10.7270/Q26T0N7R
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50014346
PNG
(CHEMBL441642 | Sodium; 3,5-dihydroxy-8-(1-methyl-1...)
Show SMILES Cc1ccc(cc1)C(=C(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)c1nnnn1C)c1ccc(C)cc1
Show InChI InChI=1S/C25H28N4O4/c1-16-4-8-18(9-5-16)24(19-10-6-17(2)7-11-19)22(25-26-27-28-29(25)3)13-12-20(30)14-21(31)15-23(32)33/h4-13,20-21,30-31H,14-15H2,1-3H3,(H,32,33)/p-1/b13-12+/t20-,21-/m1/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was measured against rat liver HMG-CoA reductase


J Med Chem 33: 2982-99 (1990)


Article DOI: 10.1021/jm00173a013
BindingDB Entry DOI: 10.7270/Q26T0N7R
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50014350
PNG
(CHEMBL323075 | Sodium; 3,5-dihydroxy-9,9-bis-(4-me...)
Show SMILES COc1ccc(cc1)C(=C(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)c1nnnn1C)c1ccc(OC)cc1
Show InChI InChI=1S/C25H28N4O6/c1-29-25(26-27-28-29)22(13-8-18(30)14-19(31)15-23(32)33)24(16-4-9-20(34-2)10-5-16)17-6-11-21(35-3)12-7-17/h4-13,18-19,30-31H,14-15H2,1-3H3,(H,32,33)/p-1/b13-8+/t18-,19-/m1/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was measured against rat liver HMG-CoA reductase


J Med Chem 33: 2982-99 (1990)


Article DOI: 10.1021/jm00173a013
BindingDB Entry DOI: 10.7270/Q26T0N7R
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50014348
PNG
(CHEMBL100188 | Sodium; 9,9-bis-(2,4-dimethyl-pheny...)
Show SMILES Cc1ccc(C(=C(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)c2nnnn2C)c2ccc(C)cc2C)c(C)c1
Show InChI InChI=1S/C27H32N4O4/c1-16-6-9-22(18(3)12-16)26(23-10-7-17(2)13-19(23)4)24(27-28-29-30-31(27)5)11-8-20(32)14-21(33)15-25(34)35/h6-13,20-21,32-33H,14-15H2,1-5H3,(H,34,35)/p-1/b11-8+/t20-,21-/m1/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was measured against rat liver HMG-CoA reductase


J Med Chem 33: 2982-99 (1990)


Article DOI: 10.1021/jm00173a013
BindingDB Entry DOI: 10.7270/Q26T0N7R
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50014351
PNG
(CHEMBL323373 | Sodium; 8-(2-tert-butyl-2H-tetrazol...)
Show SMILES CC(C)(C)n1nnc(n1)C(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)=C(c1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C26H28F2N4O4/c1-26(2,3)32-30-25(29-31-32)22(13-12-20(33)14-21(34)15-23(35)36)24(16-4-8-18(27)9-5-16)17-6-10-19(28)11-7-17/h4-13,20-21,33-34H,14-15H2,1-3H3,(H,35,36)/p-1/b13-12+/t20-,21-/m1/s1
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n/an/a 3.70E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was measured against rat liver HMG-CoA reductase


J Med Chem 33: 2982-99 (1990)


Article DOI: 10.1021/jm00173a013
BindingDB Entry DOI: 10.7270/Q26T0N7R
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50280061
PNG
(CHEMBL8633 | Sodium; (E)-8-(3,6-difluoro-fluoren-9...)
Show SMILES Cn1nnnc1C(\C=C\C(O)CC(O)CC([O-])=O)=C1c2ccc(F)cc2-c2cc(F)ccc12
Show InChI InChI=1S/C23H20F2N4O4/c1-29-23(26-27-28-29)18(7-4-14(30)10-15(31)11-21(32)33)22-16-5-2-12(24)8-19(16)20-9-13(25)3-6-17(20)22/h2-9,14-15,30-31H,10-11H2,1H3,(H,32,33)/p-1/b7-4+
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n/an/a>4.10E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against rat liver microsomal HMG-CoA reductase


Bioorg Med Chem Lett 2: 99-104 (1992)


Article DOI: 10.1016/S0960-894X(00)80665-4
BindingDB Entry DOI: 10.7270/Q2X92B57
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50280060
PNG
(CHEMBL8746 | Sodium; (E)-7-[5-(4-fluoro-phenyl)-1,...)
Show SMILES OC(CC(O)\C=C\c1c(-c2ccc(F)cc2)c2ccccc2n2nnnc12)CC([O-])=O
Show InChI InChI=1S/C22H19FN4O4/c23-14-7-5-13(6-8-14)21-17-3-1-2-4-19(17)27-22(24-25-26-27)18(21)10-9-15(28)11-16(29)12-20(30)31/h1-10,15-16,28-29H,11-12H2,(H,30,31)/p-1/b10-9+
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n/an/a 4.60E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against rat liver microsomal HMG-CoA reductase


Bioorg Med Chem Lett 2: 99-104 (1992)


Article DOI: 10.1016/S0960-894X(00)80665-4
BindingDB Entry DOI: 10.7270/Q2X92B57
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50421879
PNG
(CHEMBL2304072)
Show SMILES Cn1nnnc1C(C=C=C[C@@H](O)C[C@@H](O)CC([O-])=O)=C(c1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C24H22F2N4O4/c1-30-24(27-28-29-30)21(4-2-3-19(31)13-20(32)14-22(33)34)23(15-5-9-17(25)10-6-15)16-7-11-18(26)12-8-16/h3-12,19-20,31-32H,13-14H2,1H3,(H,33,34)/p-1/t2?,19-,20-/m1/s1
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n/an/a 5.70E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was measured against rat liver HMG-CoA reductase


J Med Chem 33: 2982-99 (1990)


Article DOI: 10.1021/jm00173a013
BindingDB Entry DOI: 10.7270/Q26T0N7R
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50014357
PNG
(CHEMBL318256 | Sodium; 9,9-bis-(4-fluoro-phenyl)-3...)
Show SMILES CC(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)=C(c1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C22H22F2O4/c1-14(2-11-19(25)12-20(26)13-21(27)28)22(15-3-7-17(23)8-4-15)16-5-9-18(24)10-6-16/h2-11,19-20,25-26H,12-13H2,1H3,(H,27,28)/p-1/b11-2+/t19-,20-/m1/s1
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n/an/a 7.90E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was measured against rat liver HMG-CoA reductase


J Med Chem 33: 2982-99 (1990)


Article DOI: 10.1021/jm00173a013
BindingDB Entry DOI: 10.7270/Q26T0N7R
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50014360
PNG
(CHEMBL322399 | Sodium; 8-cyano-9,9-bis-(4-fluoro-p...)
Show SMILES O[C@H](C[C@H](O)\C=C\C(C#N)=C(c1ccc(F)cc1)c1ccc(F)cc1)CC([O-])=O
Show InChI InChI=1S/C22H19F2NO4/c23-17-6-1-14(2-7-17)22(15-3-8-18(24)9-4-15)16(13-25)5-10-19(26)11-20(27)12-21(28)29/h1-10,19-20,26-27H,11-12H2,(H,28,29)/p-1/b10-5+/t19-,20-/m1/s1
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n/an/a 8.00E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was measured against rat liver HMG-CoA reductase


J Med Chem 33: 2982-99 (1990)


Article DOI: 10.1021/jm00173a013
BindingDB Entry DOI: 10.7270/Q26T0N7R
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50014353
PNG
(CHEMBL319739 | Sodium; 9,9-bis-(4-fluoro-phenyl)-3...)
Show SMILES CC(C)n1nnnc1C(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)=C(c1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C25H26F2N4O4/c1-15(2)31-25(28-29-30-31)22(12-11-20(32)13-21(33)14-23(34)35)24(16-3-7-18(26)8-4-16)17-5-9-19(27)10-6-17/h3-12,15,20-21,32-33H,13-14H2,1-2H3,(H,34,35)/p-1/b12-11+/t20-,21-/m1/s1
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n/an/a 1.40E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was measured against rat liver HMG-CoA reductase


J Med Chem 33: 2982-99 (1990)


Article DOI: 10.1021/jm00173a013
BindingDB Entry DOI: 10.7270/Q26T0N7R
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50014352
PNG
(CHEMBL102468 | Sodium; 9,9-bis-(4-fluoro-phenyl)-3...)
Show SMILES Cn1nnc(n1)C(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)=C(c1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C23H22F2N4O4/c1-29-27-23(26-28-29)20(11-10-18(30)12-19(31)13-21(32)33)22(14-2-6-16(24)7-3-14)15-4-8-17(25)9-5-15/h2-11,18-19,30-31H,12-13H2,1H3,(H,32,33)/p-1/b11-10+/t18-,19-/m1/s1
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n/an/a 3.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was measured against rat liver HMG-CoA reductase


J Med Chem 33: 2982-99 (1990)


Article DOI: 10.1021/jm00173a013
BindingDB Entry DOI: 10.7270/Q26T0N7R
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50014367
PNG
(CHEMBL103792 | Sodium; 10,10-bis-(4-fluoro-phenyl)...)
Show SMILES CC(C)n1nnnc1C(C=C=C[C@@H](O)C[C@@H](O)CC([O-])=O)=C(c1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C26H26F2N4O4/c1-16(2)32-26(29-30-31-32)23(5-3-4-21(33)14-22(34)15-24(35)36)25(17-6-10-19(27)11-7-17)18-8-12-20(28)13-9-18/h4-13,16,21-22,33-34H,14-15H2,1-2H3,(H,35,36)/p-1/t3?,21?,22-/m1/s1
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n/an/a 1.30E+5n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was measured against rat liver HMG-CoA reductase


J Med Chem 33: 2982-99 (1990)


Article DOI: 10.1021/jm00173a013
BindingDB Entry DOI: 10.7270/Q26T0N7R
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50014366
PNG
(CHEMBL102484 | Sodium; 8-(2-ethyl-2H-tetrazol-5-yl...)
Show SMILES CCn1nnc(n1)C(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)=C(c1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C24H24F2N4O4/c1-2-30-28-24(27-29-30)21(12-11-19(31)13-20(32)14-22(33)34)23(15-3-7-17(25)8-4-15)16-5-9-18(26)10-6-16/h3-12,19-20,31-32H,2,13-14H2,1H3,(H,33,34)/p-1/b12-11+/t19-,20-/m1/s1
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n/an/a 2.00E+5n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was measured against rat liver HMG-CoA reductase


J Med Chem 33: 2982-99 (1990)


Article DOI: 10.1021/jm00173a013
BindingDB Entry DOI: 10.7270/Q26T0N7R
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50280059
PNG
(CHEMBL8800 | Sodium; (6E,8Z)-9-(4-fluoro-phenyl)-3...)
Show SMILES Cn1nnnc1\C(\C=C\C(O)CC(O)CC([O-])=O)=C/c1ccc(F)cc1
Show InChI InChI=1S/C17H19FN4O4/c1-22-17(19-20-21-22)12(8-11-2-5-13(18)6-3-11)4-7-14(23)9-15(24)10-16(25)26/h2-8,14-15,23-24H,9-10H2,1H3,(H,25,26)/p-1/b7-4+,12-8-
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n/an/a 2.10E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against rat liver microsomal HMG-CoA reductase


Bioorg Med Chem Lett 2: 99-104 (1992)


Article DOI: 10.1016/S0960-894X(00)80665-4
BindingDB Entry DOI: 10.7270/Q2X92B57
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50280062
PNG
(CHEMBL8886 | Sodium; (6E,8E)-9-(4-fluoro-phenyl)-3...)
Show SMILES Cn1nnnc1\C(\C=C\C(O)CC(O)CC([O-])=O)=C\c1ccc(F)cc1
Show InChI InChI=1S/C17H19FN4O4/c1-22-17(19-20-21-22)12(8-11-2-5-13(18)6-3-11)4-7-14(23)9-15(24)10-16(25)26/h2-8,14-15,23-24H,9-10H2,1H3,(H,25,26)/p-1/b7-4+,12-8+
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n/an/a>2.50E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against rat liver microsomal HMG-CoA reductase


Bioorg Med Chem Lett 2: 99-104 (1992)


Article DOI: 10.1016/S0960-894X(00)80665-4
BindingDB Entry DOI: 10.7270/Q2X92B57
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50280058
PNG
(CHEMBL8948 | Sodium; 9-(4-fluoro-phenyl)-3,5-dihyd...)
Show SMILES Cn1nnnc1C(CCC(O)CC(O)CC([O-])=O)Cc1ccc(F)cc1
Show InChI InChI=1S/C17H23FN4O4/c1-22-17(19-20-21-22)12(8-11-2-5-13(18)6-3-11)4-7-14(23)9-15(24)10-16(25)26/h2-3,5-6,12,14-15,23-24H,4,7-10H2,1H3,(H,25,26)/p-1
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n/an/a>2.50E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against rat liver microsomal HMG-CoA reductase


Bioorg Med Chem Lett 2: 99-104 (1992)


Article DOI: 10.1016/S0960-894X(00)80665-4
BindingDB Entry DOI: 10.7270/Q2X92B57
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50014345
PNG
(CHEMBL11804 | Sodium; (E)-(3R,5S)-9,9-bis-(4-fluor...)
Show SMILES Cn1nnnc1C(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)=C(c1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C23H22F2N4O4/c1-29-23(26-27-28-29)20(11-10-18(30)12-19(31)13-21(32)33)22(14-2-6-16(24)7-3-14)15-4-8-17(25)9-5-15/h2-11,18-19,30-31H,12-13H2,1H3,(H,32,33)/p-1/b11-10+/t18-,19-/m1/s1
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n/an/a>3.00E+5n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was measured against rat liver HMG-CoA reductase


J Med Chem 33: 2982-99 (1990)


Article DOI: 10.1021/jm00173a013
BindingDB Entry DOI: 10.7270/Q26T0N7R
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50014347
PNG
(CHEMBL321715 | Sodium; 9,9-bis-(4-fluoro-phenyl)-3...)
Show SMILES CC(C)n1nnc(n1)C(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)=C(c1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C25H26F2N4O4/c1-15(2)31-29-25(28-30-31)22(12-11-20(32)13-21(33)14-23(34)35)24(16-3-7-18(26)8-4-16)17-5-9-19(27)10-6-17/h3-12,15,20-21,32-33H,13-14H2,1-2H3,(H,34,35)/p-1/b12-11+/t20-,21-/m1/s1
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n/an/a>3.00E+5n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was measured against rat liver HMG-CoA reductase


J Med Chem 33: 2982-99 (1990)


Article DOI: 10.1021/jm00173a013
BindingDB Entry DOI: 10.7270/Q26T0N7R
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50046345
PNG
(2-{[2-(1-Formyl-4-guanidino-butylcarbamoyl)-pyrrol...)
Show SMILES NC(=N)NCCCC(NC(=O)C1CCCN1C(=O)N[C@H](Cc1ccccc1)C(O)=O)C=O
Show InChI InChI=1S/C21H30N6O5/c22-20(23)24-10-4-8-15(13-28)25-18(29)17-9-5-11-27(17)21(32)26-16(19(30)31)12-14-6-2-1-3-7-14/h1-3,6-7,13,15-17H,4-5,8-12H2,(H,25,29)(H,26,32)(H,30,31)(H4,22,23,24)/t15?,16-,17?/m1/s1
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n/an/an/an/a 49n/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration required to inhibit thrombin hydrolysis of the chromogenic substrate


J Med Chem 36: 300-3 (1993)


Article DOI: 10.1021/jm00054a018
BindingDB Entry DOI: 10.7270/Q2JM28Q8
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50046343
PNG
(1-(4-Oxo-4-phenyl-butyryl)-pyrrolidine-2-carboxyli...)
Show SMILES NC(=N)NCCCC(NC(=O)C1CCCN1C(=O)C(=O)CCc1ccccc1)C=O
Show InChI InChI=1S/C21H29N5O4/c22-21(23)24-12-4-8-16(14-27)25-19(29)17-9-5-13-26(17)20(30)18(28)11-10-15-6-2-1-3-7-15/h1-3,6-7,14,16-17H,4-5,8-13H2,(H,25,29)(H4,22,23,24)
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n/an/an/an/a 390n/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human thrombin was determined


J Med Chem 36: 300-3 (1993)


Article DOI: 10.1021/jm00054a018
BindingDB Entry DOI: 10.7270/Q2JM28Q8
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50046343
PNG
(1-(4-Oxo-4-phenyl-butyryl)-pyrrolidine-2-carboxyli...)
Show SMILES NC(=N)NCCCC(NC(=O)C1CCCN1C(=O)C(=O)CCc1ccccc1)C=O
Show InChI InChI=1S/C21H29N5O4/c22-21(23)24-12-4-8-16(14-27)25-19(29)17-9-5-13-26(17)20(30)18(28)11-10-15-6-2-1-3-7-15/h1-3,6-7,14,16-17H,4-5,8-13H2,(H,25,29)(H4,22,23,24)
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n/an/an/an/a 7.65E+3n/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human plasmin was determined


J Med Chem 36: 300-3 (1993)


Article DOI: 10.1021/jm00054a018
BindingDB Entry DOI: 10.7270/Q2JM28Q8
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50046342
PNG
(2-(1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin...)
Show SMILES NC(=N)NCCCC(NC(=O)C1CCCN1C(=O)C(=O)COc1ccccc1)C=O
Show InChI InChI=1S/C20H27N5O5/c21-20(22)23-10-4-6-14(12-26)24-18(28)16-9-5-11-25(16)19(29)17(27)13-30-15-7-2-1-3-8-15/h1-3,7-8,12,14,16H,4-6,9-11,13H2,(H,24,28)(H4,21,22,23)
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n/an/an/an/a 840n/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration required to inhibit thrombin hydrolysis of the chromogenic substrate


J Med Chem 36: 300-3 (1993)


Article DOI: 10.1021/jm00054a018
BindingDB Entry DOI: 10.7270/Q2JM28Q8
More data for this
Ligand-Target Pair
Trypsin II


(Bos taurus)
BDBM50046345
PNG
(2-{[2-(1-Formyl-4-guanidino-butylcarbamoyl)-pyrrol...)
Show SMILES NC(=N)NCCCC(NC(=O)C1CCCN1C(=O)N[C@H](Cc1ccccc1)C(O)=O)C=O
Show InChI InChI=1S/C21H30N6O5/c22-20(23)24-10-4-8-15(13-28)25-18(29)17-9-5-11-27(17)21(32)26-16(19(30)31)12-14-6-2-1-3-7-14/h1-3,6-7,13,15-17H,4-5,8-12H2,(H,25,29)(H,26,32)(H,30,31)(H4,22,23,24)/t15?,16-,17?/m1/s1
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n/an/an/an/a 220n/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine pancreatic trypsin was determined


J Med Chem 36: 300-3 (1993)


Article DOI: 10.1021/jm00054a018
BindingDB Entry DOI: 10.7270/Q2JM28Q8
More data for this
Ligand-Target Pair
Trypsin II


(Bos taurus)
BDBM50046343
PNG
(1-(4-Oxo-4-phenyl-butyryl)-pyrrolidine-2-carboxyli...)
Show SMILES NC(=N)NCCCC(NC(=O)C1CCCN1C(=O)C(=O)CCc1ccccc1)C=O
Show InChI InChI=1S/C21H29N5O4/c22-21(23)24-12-4-8-16(14-27)25-19(29)17-9-5-13-26(17)20(30)18(28)11-10-15-6-2-1-3-7-15/h1-3,6-7,14,16-17H,4-5,8-13H2,(H,25,29)(H4,22,23,24)
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n/an/an/an/a 26n/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine pancreatic trypsin was determined


J Med Chem 36: 300-3 (1993)


Article DOI: 10.1021/jm00054a018
BindingDB Entry DOI: 10.7270/Q2JM28Q8
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50046344
PNG
(1-(3-Oxo-3-phenyl-propionyl)-pyrrolidine-2-carboxy...)
Show SMILES NC(=N)NCCCC(NC(=O)C1CCCN1C(=O)C(=O)Cc1ccccc1)C=O
Show InChI InChI=1S/C20H27N5O4/c21-20(22)23-10-4-8-15(13-26)24-18(28)16-9-5-11-25(16)19(29)17(27)12-14-6-2-1-3-7-14/h1-3,6-7,13,15-16H,4-5,8-12H2,(H,24,28)(H4,21,22,23)
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n/an/an/an/a 590n/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration required to inhibit thrombin hydrolysis of the chromogenic substrate


J Med Chem 36: 300-3 (1993)


Article DOI: 10.1021/jm00054a018
BindingDB Entry DOI: 10.7270/Q2JM28Q8
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50046348
PNG
(1-(4-Oxo-4-pyridin-3-yl-butyryl)-pyrrolidine-2-car...)
Show SMILES NC(=N)NCCCC(NC(=O)C1CCON1C(=O)C(=O)CCc1cccnc1)C=O
Show InChI InChI=1S/C19H26N6O5/c20-19(21)23-9-2-4-14(12-26)24-17(28)15-7-10-30-25(15)18(29)16(27)6-5-13-3-1-8-22-11-13/h1,3,8,11-12,14-15H,2,4-7,9-10H2,(H,24,28)(H4,20,21,23)
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n/an/an/an/a 1.17E+3n/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration required to inhibit thrombin hydrolysis of the chromogenic substrate


J Med Chem 36: 300-3 (1993)


Article DOI: 10.1021/jm00054a018
BindingDB Entry DOI: 10.7270/Q2JM28Q8
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50046346
PNG
(1-(2-Oxo-5-phenyl-pentanoyl)-pyrrolidine-2-carboxy...)
Show SMILES NC(=N)NCCCC(NC(=O)C1CCCN1C(=O)C(=O)CCCc1ccccc1)C=O
Show InChI InChI=1S/C22H31N5O4/c23-22(24)25-13-5-10-17(15-28)26-20(30)18-11-6-14-27(18)21(31)19(29)12-4-9-16-7-2-1-3-8-16/h1-3,7-8,15,17-18H,4-6,9-14H2,(H,26,30)(H4,23,24,25)
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n/an/an/an/a 880n/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration required to inhibit thrombin hydrolysis of the chromogenic substrate


J Med Chem 36: 300-3 (1993)


Article DOI: 10.1021/jm00054a018
BindingDB Entry DOI: 10.7270/Q2JM28Q8
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50046345
PNG
(2-{[2-(1-Formyl-4-guanidino-butylcarbamoyl)-pyrrol...)
Show SMILES NC(=N)NCCCC(NC(=O)C1CCCN1C(=O)N[C@H](Cc1ccccc1)C(O)=O)C=O
Show InChI InChI=1S/C21H30N6O5/c22-20(23)24-10-4-8-15(13-28)25-18(29)17-9-5-11-27(17)21(32)26-16(19(30)31)12-14-6-2-1-3-7-14/h1-3,6-7,13,15-17H,4-5,8-12H2,(H,25,29)(H,26,32)(H,30,31)(H4,22,23,24)/t15?,16-,17?/m1/s1
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n/an/an/an/a 2.35E+3n/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human plasmin was determined


J Med Chem 36: 300-3 (1993)


Article DOI: 10.1021/jm00054a018
BindingDB Entry DOI: 10.7270/Q2JM28Q8
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50046349
PNG
(1-(4-Cyclohexyl-butyryl)-pyrrolidine-2-carboxylic ...)
Show SMILES NC(=N)NCCCC(NC(=O)C1CCCN1C(=O)CCCC1CCCCC1)C=O
Show InChI InChI=1S/C21H37N5O3/c22-21(23)24-13-5-10-17(15-27)25-20(29)18-11-6-14-26(18)19(28)12-4-9-16-7-2-1-3-8-16/h15-18H,1-14H2,(H,25,29)(H4,22,23,24)
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n/an/an/an/a 5.60E+4n/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration required to inhibit thrombin hydrolysis of the chromogenic substrate


J Med Chem 36: 300-3 (1993)


Article DOI: 10.1021/jm00054a018
BindingDB Entry DOI: 10.7270/Q2JM28Q8
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50046347
PNG
(1-(4-Oxo-4-thiophen-2-yl-butyryl)-pyrrolidine-2-ca...)
Show SMILES NC(=N)NCCCC(NC(=O)C1CCCN1C(=O)C(=O)CCc1ccsc1)C=O
Show InChI InChI=1S/C19H27N5O4S/c20-19(21)22-8-1-3-14(11-25)23-17(27)15-4-2-9-24(15)18(28)16(26)6-5-13-7-10-29-12-13/h7,10-12,14-15H,1-6,8-9H2,(H,23,27)(H4,20,21,22)
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n/an/an/an/a 590n/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration required to inhibit thrombin hydrolysis of the chromogenic substrate


J Med Chem 36: 300-3 (1993)


Article DOI: 10.1021/jm00054a018
BindingDB Entry DOI: 10.7270/Q2JM28Q8
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50046350
PNG
(1-(4-Cyclohexyl-4-oxo-butyryl)-pyrrolidine-2-carbo...)
Show SMILES NC(=N)NCCCC(NC(=O)C1CCCN1C(=O)C(=O)CCC1CCCCC1)C=O
Show InChI InChI=1S/C21H35N5O4/c22-21(23)24-12-4-8-16(14-27)25-19(29)17-9-5-13-26(17)20(30)18(28)11-10-15-6-2-1-3-7-15/h14-17H,1-13H2,(H,25,29)(H4,22,23,24)
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n/an/an/an/a 150n/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration required to inhibit thrombin hydrolysis of the chromogenic substrate


J Med Chem 36: 300-3 (1993)


Article DOI: 10.1021/jm00054a018
BindingDB Entry DOI: 10.7270/Q2JM28Q8
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50164198
PNG
(3,9-difluoro-12-(6-fluoromethyl-3,4,5-trihydroxyte...)
Show SMILES OC1C(O)C(CF)OC(C1O)n1c2ccc(F)cc2c2c3C(=O)NC(=O)c3c3c4cc(F)ccc4[nH]c3c12
Show InChI InChI=1S/C26H18F3N3O6/c27-7-14-21(33)22(34)23(35)26(38-14)32-13-4-2-9(29)6-11(13)16-18-17(24(36)31-25(18)37)15-10-5-8(28)1-3-12(10)30-19(15)20(16)32/h1-6,14,21-23,26,30,33-35H,7H2,(H,31,36,37)
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n/an/an/an/a 480n/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Topoisomerase I activity for single-strand breaks in the DNA substrate


J Med Chem 48: 2258-61 (2005)


Article DOI: 10.1021/jm049090z
BindingDB Entry DOI: 10.7270/Q20G3JP5
More data for this
Ligand-Target Pair
DNA topoisomerase I (Topo I)


(Homo sapiens (Human))
BDBM50164199
PNG
(3,9-difluoro-12-(5-fluoro-3,4,5-trihydroxy-6-hydro...)
Show SMILES OCC1OC(C(O)C(O)C1(F)F)n1c2ccc(F)cc2c2c3C(=O)NC(=O)c3c3c4cc(F)ccc4[nH]c3c12
Show InChI InChI=1S/C26H17F4N3O6/c27-8-1-3-12-10(5-8)15-17-18(24(38)32-23(17)37)16-11-6-9(28)2-4-13(11)33(20(16)19(15)31-12)25-21(35)22(36)26(29,30)14(7-34)39-25/h1-6,14,21-22,25,31,34-36H,7H2,(H,32,37,38)
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n/an/an/an/a 80n/an/an/an/a



The Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Topoisomerase I activity for single-strand breaks in the DNA substrate


J Med Chem 48: 2258-61 (2005)


Article DOI: 10.1021/jm049090z
BindingDB Entry DOI: 10.7270/Q20G3JP5
More data for this
Ligand-Target Pair
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