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Compile Data Set for Download or QSAR

Found 403 hits with Last Name = 'bai' and Initial = 'e'   
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
Platelet-derived growth factor receptor alpha/beta


(Homo sapiens (Human))		BDBM50039655
PNG
(5,7-Dimethoxy-3-pyridin-4-yl-quinoline | CHEMBL684...)
Show SMILES COc1cc(OC)c2cc(cnc2c1)-c1ccncc1
Show InChI InChI=1S/C16H14N2O2/c1-19-13-8-15-14(16(9-13)20-2)7-12(10-18-15)11-3-5-17-6-4-11/h3-10H,1-2H3
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 14n/an/an/an/an/an/an/an/a



Sterling Winthrop Pharmaceuticals Research Division

Curated by ChEMBL


Assay Description
Inhibition of PDGF-stimulated autophosphorylation of PDGF-receptor

J Med Chem 37: 2627-9 (1994)


BindingDB Entry DOI: 10.7270/Q2CR5SDD
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/2


(Rattus norvegicus (Rat)-Rattus norvegicus (rat))		BDBM50229939
PNG
(CHEMBL423481)
Show SMILES [H][C@@](C)(CCCc1ccccc1)Oc1cc(O)c2c(N[C@@H](C)[C@]3([H])CC[C@@H](O)C[C@@]23[H])c1
Show InChI InChI=1S/C25H33NO3/c1-16(7-6-10-18-8-4-3-5-9-18)29-20-14-23-25(24(28)15-20)22-13-19(27)11-12-21(22)17(2)26-23/h3-5,8-9,14-17,19,21-22,26-28H,6-7,10-13H2,1-2H3/t16-,17+,19-,21+,22-/m1/s1
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n/an/a 0.460n/an/an/an/an/an/a



Sterling Research Group

Curated by ChEMBL


Assay Description
Concentration required to displace 50% of 0.5 nM [3H](aminoalkyl)indole binding to cannabinoid receptor in rat cerebellum membranes

J Med Chem 35: 124-35 (1992)


BindingDB Entry DOI: 10.7270/Q2SF2ZDZ
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50042631
PNG
((E)-(3R,5S)-7-[5-(4-Fluoro-phenyl)-2-isopropyl-4-p...)
Show SMILES CC(C)c1nc(c(-c2ccc(F)cc2)n1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c1cccnc1
Show InChI InChI=1S/C24H26FN3O4/c1-15(2)24-27-22(17-4-3-10-26-14-17)23(16-5-7-18(25)8-6-16)28(24)11-9-19(29)12-20(30)13-21(31)32/h3-11,14-15,19-20,29-30H,12-13H2,1-2H3,(H,31,32)/p-1/b11-9+/t19-,20-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)

J Med Chem 36: 3646-57 (1994)


BindingDB Entry DOI: 10.7270/Q2X929CH
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50042625
PNG
((E)-(3R,5S)-7-[2,4-Bis-(4-fluoro-phenyl)-5-isoprop...)
Show SMILES CC(C)c1c(nc(-c2ccc(F)cc2)n1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccc(F)cc1
Show InChI InChI=1S/C25H26F2N2O4/c1-15(2)24-23(16-3-7-18(26)8-4-16)28-25(17-5-9-19(27)10-6-17)29(24)12-11-20(30)13-21(31)14-22(32)33/h3-12,15,20-21,30-31H,13-14H2,1-2H3,(H,32,33)/p-1/b12-11+/t20-,21-/m1/s1
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Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)

J Med Chem 36: 3646-57 (1994)


BindingDB Entry DOI: 10.7270/Q2X929CH
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50042607
PNG
((E)-(3R,5S)-7-[4,5-Bis-(4-fluoro-phenyl)-2-isoprop...)
Show SMILES CC(C)c1nc(c(-c2ccc(F)cc2)n1\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)-c1ccc(F)cc1
Show InChI InChI=1S/C25H26F2N2O4/c1-15(2)25-28-23(16-3-7-18(26)8-4-16)24(17-5-9-19(27)10-6-17)29(25)12-11-20(30)13-21(31)14-22(32)33/h3-12,15,20-21,30-31H,13-14H2,1-2H3,(H,32,33)/b12-11+/t20-,21-/m1/s1
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Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)

J Med Chem 36: 3646-57 (1994)


BindingDB Entry DOI: 10.7270/Q2X929CH
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50042614
PNG
(CHEMBL120932 | Sodium; 7-[4,5-bis-(4-fluoro-phenyl...)
Show SMILES CC(C)c1nc(c(-c2ccc(F)cc2)n1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccc(F)cc1
Show InChI InChI=1S/C25H26F2N2O4/c1-15(2)25-28-23(16-3-7-18(26)8-4-16)24(17-5-9-19(27)10-6-17)29(25)12-11-20(30)13-21(31)14-22(32)33/h3-12,15,20-21,30-31H,13-14H2,1-2H3,(H,32,33)/p-1/b12-11+/t20-,21-/m1/s1
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Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)

J Med Chem 36: 3646-57 (1994)


BindingDB Entry DOI: 10.7270/Q2X929CH
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)		BDBM50281061
PNG
((1S,3S,4S,5R,6R,7R)-6-((4R,6S)-4,6-Dimethyl-octano...)
Show SMILES CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@]2(CCC(=C)[C@H](O)[C@@H](C)Cc3ccccc3)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O
Show InChI InChI=1S/C33H46O13/c1-6-18(2)16-19(3)12-13-23(34)44-26-25(36)31(15-14-20(4)24(35)21(5)17-22-10-8-7-9-11-22)45-27(28(37)38)32(43,29(39)40)33(26,46-31)30(41)42/h7-11,18-19,21,24-27,35-36,43H,4,6,12-17H2,1-3,5H3,(H,37,38)(H,39,40)(H,41,42)/t18-,19+,21-,24-,25+,26+,27+,31-,32+,33-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested in vitro for the inhibition of Squalene synthase activity, measured using juvenile male rat liver microsomes

Bioorg Med Chem Lett 3: 2527-2532 (1993)


Article DOI: 10.1016/S0960-894X(01)80710-1
BindingDB Entry DOI: 10.7270/Q2HM58CM
More data for this
Ligand-Target Pair
Proteasome subunit beta type-5


(Homo sapiens (Human))		BDBM50462606
PNG
(CHEMBL4249022)
Show SMILES CCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)B(O)O |r|
Show InChI InChI=1S/C21H35BN2O4/c1-4-5-6-10-13-20(25)23-18(15-17-11-8-7-9-12-17)21(26)24-19(22(27)28)14-16(2)3/h7-9,11-12,16,18-19,27-28H,4-6,10,13-15H2,1-3H3,(H,23,25)(H,24,26)/t18-,19-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Nanjing Forestry University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate incubated for 10 mins followed by substra...

Bioorg Med Chem 26: 3975-3981 (2018)


Article DOI: 10.1016/j.bmc.2018.06.020
BindingDB Entry DOI: 10.7270/Q2Q81GQG
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50042620
PNG
((E)-(3R,5S)-7-[5-(4-Fluoro-phenyl)-2-isopropyl-4-(...)
Show SMILES CC(C)c1nc(c(-c2ccc(F)cc2)n1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c1cccc(c1)S(C)(=O)=O
Show InChI InChI=1S/C26H29FN2O6S/c1-16(2)26-28-24(18-5-4-6-22(13-18)36(3,34)35)25(17-7-9-19(27)10-8-17)29(26)12-11-20(30)14-21(31)15-23(32)33/h4-13,16,20-21,30-31H,14-15H2,1-3H3,(H,32,33)/p-1/b12-11+/t20-,21-/m1/s1
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Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)

J Med Chem 36: 3646-57 (1994)


BindingDB Entry DOI: 10.7270/Q2X929CH
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50042615
PNG
((E)-(3R,5S)-7-[4-(4-Chloro-3,5-dimethyl-phenyl)-5-...)
Show SMILES CC(C)c1nc(c(-c2ccc(F)cc2)n1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c1cc(C)c(Cl)c(C)c1
Show InChI InChI=1S/C27H30ClFN2O4/c1-15(2)27-30-25(19-11-16(3)24(28)17(4)12-19)26(18-5-7-20(29)8-6-18)31(27)10-9-21(32)13-22(33)14-23(34)35/h5-12,15,21-22,32-33H,13-14H2,1-4H3,(H,34,35)/p-1/b10-9+/t21-,22-/m1/s1
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Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)

J Med Chem 36: 3646-57 (1994)


BindingDB Entry DOI: 10.7270/Q2X929CH
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/2


(Rattus norvegicus (Rat)-Rattus norvegicus (rat))		BDBM50229940
PNG
(CHEMBL286248)
Show SMILES Cc1c(C(=O)c2ccc(Br)c3ccccc23)c2cccc3OCC(CN4CCOCC4)n1c23
Show InChI InChI=1S/C27H25BrN2O3/c1-17-25(27(31)21-9-10-23(28)20-6-3-2-5-19(20)21)22-7-4-8-24-26(22)30(17)18(16-33-24)15-29-11-13-32-14-12-29/h2-10,18H,11-16H2,1H3
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n/an/a 2.30n/an/an/an/an/an/a



Sterling Research Group

Curated by ChEMBL


Assay Description
Concentration required to displace 50% of 0.5 nM [3H](aminoalkyl)indole binding to cannabinoid receptor in rat cerebellum membranes

J Med Chem 35: 124-35 (1992)


BindingDB Entry DOI: 10.7270/Q2SF2ZDZ
More data for this
Ligand-Target Pair
Proteasome subunit beta type-5


(Homo sapiens (Human))		BDBM50462612
PNG
(CHEMBL4246480)
Show SMILES CCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)B(O)O |r|
Show InChI InChI=1S/C20H33BN2O4/c1-4-5-7-12-19(24)22-17(14-16-10-8-6-9-11-16)20(25)23-18(21(26)27)13-15(2)3/h6,8-11,15,17-18,26-27H,4-5,7,12-14H2,1-3H3,(H,22,24)(H,23,25)/t17-,18-/m0/s1
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Nanjing Forestry University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate incubated for 10 mins followed by substra...

Bioorg Med Chem 26: 3975-3981 (2018)


Article DOI: 10.1016/j.bmc.2018.06.020
BindingDB Entry DOI: 10.7270/Q2Q81GQG
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50267307
PNG
(CHEMBL4085842)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1cc(ncn1)-c1cn(C)c2ccccc12
Show InChI InChI=1S/C28H33N7O2/c1-7-28(36)32-22-14-23(26(37-6)16-25(22)34(4)13-12-33(2)3)31-27-15-21(29-18-30-27)20-17-35(5)24-11-9-8-10-19(20)24/h7-11,14-18H,1,12-13H2,2-6H3,(H,32,36)(H,29,30,31)
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n/an/a 2.30n/an/an/an/an/an/a



Nanjing Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cytoplasmic GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated fo...

Eur J Med Chem 135: 12-23 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.036
BindingDB Entry DOI: 10.7270/Q28P630H
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50042629
PNG
(CHEMBL121309 | Sodium; 7-[3-(4-fluoro-phenyl)-5-is...)
Show SMILES CC(C)c1nc(-c2ccccc2)n(c1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccc(F)cc1
Show InChI InChI=1S/C25H27FN2O4/c1-16(2)24-22(13-12-20(29)14-21(30)15-23(31)32)28(19-10-8-18(26)9-11-19)25(27-24)17-6-4-3-5-7-17/h3-13,16,20-21,29-30H,14-15H2,1-2H3,(H,31,32)/p-1/b13-12+/t20-,21-/m1/s1
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Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)

J Med Chem 36: 3646-57 (1994)


BindingDB Entry DOI: 10.7270/Q2X929CH
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)		BDBM50037287
PNG
((1S,3S,4S,5R,6R,7R)-1-((4S,5S)-4-Acetoxy-3,5-dimet...)
Show SMILES CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@]2(CCC(C)[C@H](OC(C)=O)[C@@H](C)Cc3ccccc3)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O
Show InChI InChI=1S/C35H50O14/c1-7-19(2)17-20(3)13-14-25(37)47-28-27(38)33(48-29(30(39)40)34(45,31(41)42)35(28,49-33)32(43)44)16-15-21(4)26(46-23(6)36)22(5)18-24-11-9-8-10-12-24/h8-12,19-22,26-29,38,45H,7,13-18H2,1-6H3,(H,39,40)(H,41,42)(H,43,44)/t19-,20+,21?,22-,26-,27+,28+,29+,33-,34+,35-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Glaxo Research and Development Ltd.

Curated by ChEMBL


Assay Description
Inhibition of juvenile male rat liver microsomal squalene synthase

J Med Chem 37: 3274-81 (1994)


BindingDB Entry DOI: 10.7270/Q2X06633
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)		BDBM50037287
PNG
((1S,3S,4S,5R,6R,7R)-1-((4S,5S)-4-Acetoxy-3,5-dimet...)
Show SMILES CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@]2(CCC(C)[C@H](OC(C)=O)[C@@H](C)Cc3ccccc3)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O
Show InChI InChI=1S/C35H50O14/c1-7-19(2)17-20(3)13-14-25(37)47-28-27(38)33(48-29(30(39)40)34(45,31(41)42)35(28,49-33)32(43)44)16-15-21(4)26(46-23(6)36)22(5)18-24-11-9-8-10-12-24/h8-12,19-22,26-29,38,45H,7,13-18H2,1-6H3,(H,39,40)(H,41,42)(H,43,44)/t19-,20+,21?,22-,26-,27+,28+,29+,33-,34+,35-/m0/s1
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Glaxo Research and Development Ltd.

Curated by ChEMBL


Assay Description
Inhibition of juvenile male rat liver microsomal squalene synthase

J Med Chem 37: 3274-81 (1994)


BindingDB Entry DOI: 10.7270/Q2X06633
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50042622
PNG
((E)-(3R,5S)-7-[5-(4-Fluoro-phenyl)-2-isopropyl-4-(...)
Show SMILES CNc1cccc(c1)-c1nc(C(C)C)n(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)c1-c1ccc(F)cc1
Show InChI InChI=1S/C26H30FN3O4/c1-16(2)26-29-24(18-5-4-6-20(13-18)28-3)25(17-7-9-19(27)10-8-17)30(26)12-11-21(31)14-22(32)15-23(33)34/h4-13,16,21-22,28,31-32H,14-15H2,1-3H3,(H,33,34)/p-1/b12-11+/t21-,22-/m1/s1
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Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)

J Med Chem 36: 3646-57 (1994)


BindingDB Entry DOI: 10.7270/Q2X929CH
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50042601
PNG
(2-Methyl-butyric acid 8-[2-(4-hydroxy-6-oxo-tetrah...)
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@@]12C |c:13,t:11|
Show InChI InChI=1S/C25H38O5/c1-6-16(3)24(28)30-22-12-15(2)11-18-8-7-17(4)21(25(18,22)5)10-9-20-13-19(26)14-23(27)29-20/h7-8,11,15-17,19-22,26H,6,9-10,12-14H2,1-5H3/t15-,16-,17-,19+,20+,21-,22-,25-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)

J Med Chem 36: 3646-57 (1994)


BindingDB Entry DOI: 10.7270/Q2X929CH
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50267306
PNG
(CHEMBL4096021)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1cc(ncn1)-c1cn2CCCc3cccc1c23
Show InChI InChI=1S/C30H35N7O2/c1-6-29(38)34-24-15-25(27(39-5)17-26(24)36(4)14-13-35(2)3)33-28-16-23(31-19-32-28)22-18-37-12-8-10-20-9-7-11-21(22)30(20)37/h6-7,9,11,15-19H,1,8,10,12-14H2,2-5H3,(H,34,38)(H,31,32,33)
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n/an/a 3.10n/an/an/an/an/an/a



Nanjing Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cytoplasmic GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated fo...

Eur J Med Chem 135: 12-23 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.036
BindingDB Entry DOI: 10.7270/Q28P630H
More data for this
Ligand-Target Pair
Proteasome subunit beta type-5


(Homo sapiens (Human))		BDBM50462622
PNG
(CHEMBL4238198)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCCC1)B(O)O |r|
Show InChI InChI=1S/C21H33BN2O4/c1-15(2)13-19(22(27)28)24-21(26)18(14-16-9-5-3-6-10-16)23-20(25)17-11-7-4-8-12-17/h3,5-6,9-10,15,17-19,27-28H,4,7-8,11-14H2,1-2H3,(H,23,25)(H,24,26)/t18-,19-/m0/s1
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n/an/a 3.20n/an/an/an/an/an/a



Nanjing Forestry University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate incubated for 10 mins followed by substra...

Bioorg Med Chem 26: 3975-3981 (2018)


Article DOI: 10.1016/j.bmc.2018.06.020
BindingDB Entry DOI: 10.7270/Q2Q81GQG
More data for this
Ligand-Target Pair
Proteasome subunit beta type-5


(Homo sapiens (Human))		BDBM50462613
PNG
(CHEMBL4246864)
Show SMILES CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)B(O)O |r|
Show InChI InChI=1S/C19H31BN2O4/c1-4-5-11-18(23)21-16(13-15-9-7-6-8-10-15)19(24)22-17(20(25)26)12-14(2)3/h6-10,14,16-17,25-26H,4-5,11-13H2,1-3H3,(H,21,23)(H,22,24)/t16-,17-/m0/s1
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n/an/a 3.5n/an/an/an/an/an/a



Nanjing Forestry University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate incubated for 10 mins followed by substra...

Bioorg Med Chem 26: 3975-3981 (2018)


Article DOI: 10.1016/j.bmc.2018.06.020
BindingDB Entry DOI: 10.7270/Q2Q81GQG
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)		BDBM50281068
PNG
((1S,3S,4S,5R,6R,7R)-1-((4R,5S)-3,4-Dihydroxy-5-met...)
Show SMILES CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@]2(CCC(O)[C@H](O)[C@@H](C)Cc3ccccc3)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O
Show InChI InChI=1S/C32H46O14/c1-5-17(2)15-18(3)11-12-22(34)44-25-24(36)30(14-13-21(33)23(35)19(4)16-20-9-7-6-8-10-20)45-26(27(37)38)31(43,28(39)40)32(25,46-30)29(41)42/h6-10,17-19,21,23-26,33,35-36,43H,5,11-16H2,1-4H3,(H,37,38)(H,39,40)(H,41,42)/t17-,18+,19-,21?,23+,24+,25+,26+,30-,31+,32-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested in vitro for the inhibition of Squalene synthase activity, measured using juvenile male rat liver microsomes

Bioorg Med Chem Lett 3: 2527-2532 (1993)


Article DOI: 10.1016/S0960-894X(01)80710-1
BindingDB Entry DOI: 10.7270/Q2HM58CM
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50042612
PNG
(CHEMBL121610 | Sodium; 7-[5-(4-fluoro-2-methyl-phe...)
Show SMILES CC(C)c1nc(c(-c2ccc(F)cc2C)n1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccc(F)cc1 |wU:21.23,18.20,(11.75,-8.16,;10.61,-7.13,;10.91,-5.62,;9.14,-7.61,;8.67,-9.07,;7.13,-9.07,;6.65,-7.61,;5.2,-7.13,;4.88,-5.62,;3.41,-5.16,;2.27,-6.18,;.8,-5.71,;2.59,-7.7,;4.06,-8.16,;4.39,-9.67,;7.9,-6.7,;7.88,-5.16,;9.23,-4.39,;9.21,-2.85,;7.88,-2.08,;10.56,-2.08,;10.54,-.54,;9.21,.23,;11.89,.23,;11.87,1.76,;13.21,2.54,;10.54,2.53,;6.22,-10.31,;4.69,-10.14,;3.78,-11.38,;4.41,-12.79,;3.5,-14.04,;5.95,-12.94,;6.84,-11.71,)|
Show InChI InChI=1S/C26H28F2N2O4/c1-15(2)26-29-24(17-4-6-18(27)7-5-17)25(22-9-8-19(28)12-16(22)3)30(26)11-10-20(31)13-21(32)14-23(33)34/h4-12,15,20-21,31-32H,13-14H2,1-3H3,(H,33,34)/p-1/b11-10+/t20-,21-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)

J Med Chem 36: 3646-57 (1994)


BindingDB Entry DOI: 10.7270/Q2X929CH
More data for this
Ligand-Target Pair
Proteasome subunit beta type-5


(Homo sapiens (Human))		BDBM50462611
PNG
(CHEMBL4241473)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)C)B(O)O |r|
Show InChI InChI=1S/C19H31BN2O4/c1-13(2)10-17(20(25)26)22-19(24)16(21-18(23)11-14(3)4)12-15-8-6-5-7-9-15/h5-9,13-14,16-17,25-26H,10-12H2,1-4H3,(H,21,23)(H,22,24)/t16-,17-/m0/s1
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n/an/a 4.20n/an/an/an/an/an/a



Nanjing Forestry University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate incubated for 10 mins followed by substra...

Bioorg Med Chem 26: 3975-3981 (2018)


Article DOI: 10.1016/j.bmc.2018.06.020
BindingDB Entry DOI: 10.7270/Q2Q81GQG
More data for this
Ligand-Target Pair
Proteasome subunit beta type-5


(Homo sapiens (Human))		BDBM50462620
PNG
(CHEMBL4251272)
Show SMILES COC[C@H](NC(=O)c1cccc2CCCCc12)C(=O)N[C@@H](CC(C)C)B(O)O |r|
Show InChI InChI=1S/C20H31BN2O5/c1-13(2)11-18(21(26)27)23-20(25)17(12-28-3)22-19(24)16-10-6-8-14-7-4-5-9-15(14)16/h6,8,10,13,17-18,26-27H,4-5,7,9,11-12H2,1-3H3,(H,22,24)(H,23,25)/t17-,18-/m0/s1
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n/an/a 4.80n/an/an/an/an/an/a



Nanjing Forestry University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate incubated for 10 mins followed by substra...

Bioorg Med Chem 26: 3975-3981 (2018)


Article DOI: 10.1016/j.bmc.2018.06.020
BindingDB Entry DOI: 10.7270/Q2Q81GQG
More data for this
Ligand-Target Pair
Squalene synthase


(Homo sapiens (Human))		BDBM50037286
PNG
((1S,3S,4S,5R,6R,7R)-1-((4R,5S)-4-Acetoxy-5-methyl-...)
Show SMILES CC[C@H](C)C[C@H](C)\C=C\C(=O)O[C@@H]1[C@@H](O)[C@]2(CCC(=C)[C@H](OC(C)=O)[C@@H](C)Cc3ccccc3)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O
Show InChI InChI=1S/C35H46O14/c1-7-19(2)17-20(3)13-14-25(37)47-28-27(38)33(48-29(30(39)40)34(45,31(41)42)35(28,49-33)32(43)44)16-15-21(4)26(46-23(6)36)22(5)18-24-11-9-8-10-12-24/h8-14,19-20,22,26-29,38,45H,4,7,15-18H2,1-3,5-6H3,(H,39,40)(H,41,42)(H,43,44)/b14-13+/t19-,20+,22-,26-,27+,28+,29+,33-,34+,35-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Glaxo Research and Development Ltd.

Curated by ChEMBL


Assay Description
Compound was tested for in vitro inhibitory activity against Candida albicans 2005E microsomal SQS

J Med Chem 37: 3274-81 (1994)


BindingDB Entry DOI: 10.7270/Q2X06633
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)		BDBM50037285
PNG
((1S,3S,4S,5R,6R,7R)-6-((E)-(4S,6S)-4,6-Dimethyl-oc...)
Show SMILES CC[C@H](C)C[C@H](C)\C=C\C(=O)O[C@@H]1[C@@H](O)[C@]2(CCC(=C)[C@H](O)[C@@H](C)Cc3ccccc3)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O
Show InChI InChI=1S/C33H44O13/c1-6-18(2)16-19(3)12-13-23(34)44-26-25(36)31(15-14-20(4)24(35)21(5)17-22-10-8-7-9-11-22)45-27(28(37)38)32(43,29(39)40)33(26,46-31)30(41)42/h7-13,18-19,21,24-27,35-36,43H,4,6,14-17H2,1-3,5H3,(H,37,38)(H,39,40)(H,41,42)/b13-12+/t18-,19+,21-,24-,25+,26+,27+,31-,32+,33-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Glaxo Research and Development Ltd.

Curated by ChEMBL


Assay Description
Inhibition of juvenile male rat liver microsomal squalene synthase

J Med Chem 37: 3274-81 (1994)


BindingDB Entry DOI: 10.7270/Q2X06633
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)		BDBM50281062
PNG
((1S,3S,4S,5R,6R,7R)-6-((4R,6S)-4,6-Dimethyl-octano...)
Show SMILES CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@]2(CCC(=O)[C@H](O)[C@@H](C)Cc3ccccc3)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O
Show InChI InChI=1S/C32H44O14/c1-5-17(2)15-18(3)11-12-22(34)44-25-24(36)30(14-13-21(33)23(35)19(4)16-20-9-7-6-8-10-20)45-26(27(37)38)31(43,28(39)40)32(25,46-30)29(41)42/h6-10,17-19,23-26,35-36,43H,5,11-16H2,1-4H3,(H,37,38)(H,39,40)(H,41,42)/t17-,18+,19-,23+,24+,25+,26+,30-,31+,32-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested in vitro for the inhibition of Squalene synthase activity, measured using juvenile male rat liver microsomes

Bioorg Med Chem Lett 3: 2527-2532 (1993)


Article DOI: 10.1016/S0960-894X(01)80710-1
BindingDB Entry DOI: 10.7270/Q2HM58CM
More data for this
Ligand-Target Pair
Squalene synthase


(Rattus norvegicus)		BDBM50037285
PNG
((1S,3S,4S,5R,6R,7R)-6-((E)-(4S,6S)-4,6-Dimethyl-oc...)
Show SMILES CC[C@H](C)C[C@H](C)\C=C\C(=O)O[C@@H]1[C@@H](O)[C@]2(CCC(=C)[C@H](O)[C@@H](C)Cc3ccccc3)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O
Show InChI InChI=1S/C33H44O13/c1-6-18(2)16-19(3)12-13-23(34)44-26-25(36)31(15-14-20(4)24(35)21(5)17-22-10-8-7-9-11-22)45-27(28(37)38)32(43,29(39)40)33(26,46-31)30(41)42/h7-13,18-19,21,24-27,35-36,43H,4,6,14-17H2,1-3,5H3,(H,37,38)(H,39,40)(H,41,42)/b13-12+/t18-,19+,21-,24-,25+,26+,27+,31-,32+,33-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Squalene synthase activity in juvenile male rat liver microsomes

Bioorg Med Chem Lett 3: 2527-2532 (1993)


Article DOI: 10.1016/S0960-894X(01)80710-1
BindingDB Entry DOI: 10.7270/Q2HM58CM
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50042611
PNG
(CHEMBL333003 | Sodium; 3,5-dihydroxy-7-[6-hydroxy-...)
Show SMILES CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CCC(O)C[C@H](O)CC([O-])=O)[C@@]12C |c:13,t:11|
Show InChI InChI=1S/C24H38O7/c1-5-14(2)23(30)31-21-12-18(26)10-16-7-6-15(3)20(24(16,21)4)9-8-17(25)11-19(27)13-22(28)29/h6-7,10,14-15,17-21,25-27H,5,8-9,11-13H2,1-4H3,(H,28,29)/p-1/t14-,15-,17?,18+,19-,20-,21-,24-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)

J Med Chem 36: 3646-57 (1994)


BindingDB Entry DOI: 10.7270/Q2X929CH
More data for this
Ligand-Target Pair
Proteasome subunit beta type-5


(Homo sapiens (Human))		BDBM50462605
PNG
(CHEMBL4245244)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCC1)B(O)O |r|
Show InChI InChI=1S/C19H29BN2O4/c1-13(2)11-17(20(25)26)22-19(24)16(12-14-7-4-3-5-8-14)21-18(23)15-9-6-10-15/h3-5,7-8,13,15-17,25-26H,6,9-12H2,1-2H3,(H,21,23)(H,22,24)/t16-,17-/m0/s1
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n/an/a 5.30n/an/an/an/an/an/a



Nanjing Forestry University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate incubated for 10 mins followed by substra...

Bioorg Med Chem 26: 3975-3981 (2018)


Article DOI: 10.1016/j.bmc.2018.06.020
BindingDB Entry DOI: 10.7270/Q2Q81GQG
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/2


(Rattus norvegicus (Rat)-Rattus norvegicus (rat))		BDBM21281
PNG
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23 |r|
Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
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n/an/a 5.56n/an/an/an/an/an/a



Sterling Research Group

Curated by ChEMBL


Assay Description
Concentration required to displace 50% of 0.5 nM [3H](aminoalkyl)indole binding to cannabinoid receptor in rat cerebellum membranes

J Med Chem 35: 124-35 (1992)


BindingDB Entry DOI: 10.7270/Q2SF2ZDZ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/2


(Rattus norvegicus (Rat)-Rattus norvegicus (rat))		BDBM21281
PNG
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23 |r|
Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
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n/an/a 5.60n/an/an/an/an/an/a



Sterling Research Group

Curated by ChEMBL


Assay Description
Concentration required to displace 50% of 0.5 nM [3H](aminoalkyl)indole binding to cannabinoid receptor in rat cerebellum membranes

J Med Chem 35: 124-35 (1992)


BindingDB Entry DOI: 10.7270/Q2SF2ZDZ
More data for this
Ligand-Target Pair
Proteasome subunit beta type-5


(Homo sapiens (Human))		BDBM50462619
PNG
(CHEMBL4238378)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)c1cccc2CCCCc12)B(O)O |r|
Show InChI InChI=1S/C18H27BN2O4/c1-12(2)10-16(19(24)25)21-17(22)11-20-18(23)15-9-5-7-13-6-3-4-8-14(13)15/h5,7,9,12,16,24-25H,3-4,6,8,10-11H2,1-2H3,(H,20,23)(H,21,22)/t16-/m0/s1
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n/an/a 5.90n/an/an/an/an/an/a



Nanjing Forestry University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate incubated for 10 mins followed by substra...

Bioorg Med Chem 26: 3975-3981 (2018)


Article DOI: 10.1016/j.bmc.2018.06.020
BindingDB Entry DOI: 10.7270/Q2Q81GQG
More data for this
Ligand-Target Pair
Glucagon-like peptide 1 receptor


(Rattus norvegicus)		BDBM50604669
PNG
(CHEMBL5208485)
Show SMILES FC(F)(F)c1ccc(cc1)-c1noc(CN2CCCC(CN3CCOCC3)C2)n1
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n/an/a 6.30n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01842
BindingDB Entry DOI: 10.7270/Q22V2M6R
More data for this
Ligand-Target Pair
Proteasome subunit beta type-5


(Homo sapiens (Human))		BDBM50462603
PNG
(CHEMBL4248209 | US11542283, Compound V-8A)
Show SMILES COC[C@H](NC(=O)c1cc(Cl)ccc1Cl)C(=O)N[C@@H](CC(C)C)B1OCCNCCO1 |r|
Show InChI InChI=1S/C20H30BCl2N3O5/c1-13(2)10-18(21-30-8-6-24-7-9-31-21)26-20(28)17(12-29-3)25-19(27)15-11-14(22)4-5-16(15)23/h4-5,11,13,17-18,24H,6-10,12H2,1-3H3,(H,25,27)(H,26,28)/t17-,18-/m0/s1
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n/an/a 6.70n/an/an/an/an/an/a



Nanjing Forestry University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate incubated for 10 mins followed by substra...

Bioorg Med Chem 26: 3975-3981 (2018)


Article DOI: 10.1016/j.bmc.2018.06.020
BindingDB Entry DOI: 10.7270/Q2Q81GQG
More data for this
Ligand-Target Pair
Squalene synthase


(Homo sapiens (Human))		BDBM50037287
PNG
((1S,3S,4S,5R,6R,7R)-1-((4S,5S)-4-Acetoxy-3,5-dimet...)
Show SMILES CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@]2(CCC(C)[C@H](OC(C)=O)[C@@H](C)Cc3ccccc3)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O
Show InChI InChI=1S/C35H50O14/c1-7-19(2)17-20(3)13-14-25(37)47-28-27(38)33(48-29(30(39)40)34(45,31(41)42)35(28,49-33)32(43)44)16-15-21(4)26(46-23(6)36)22(5)18-24-11-9-8-10-12-24/h8-12,19-22,26-29,38,45H,7,13-18H2,1-6H3,(H,39,40)(H,41,42)(H,43,44)/t19-,20+,21?,22-,26-,27+,28+,29+,33-,34+,35-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Glaxo Research and Development Ltd.

Curated by ChEMBL


Assay Description
Compound was tested for in vitro inhibitory activity against Candida albicans 2005E microsomal SQS

J Med Chem 37: 3274-81 (1994)


BindingDB Entry DOI: 10.7270/Q2X06633
More data for this
Ligand-Target Pair
Squalene synthase


(Homo sapiens (Human))		BDBM50037287
PNG
((1S,3S,4S,5R,6R,7R)-1-((4S,5S)-4-Acetoxy-3,5-dimet...)
Show SMILES CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@]2(CCC(C)[C@H](OC(C)=O)[C@@H](C)Cc3ccccc3)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O
Show InChI InChI=1S/C35H50O14/c1-7-19(2)17-20(3)13-14-25(37)47-28-27(38)33(48-29(30(39)40)34(45,31(41)42)35(28,49-33)32(43)44)16-15-21(4)26(46-23(6)36)22(5)18-24-11-9-8-10-12-24/h8-12,19-22,26-29,38,45H,7,13-18H2,1-6H3,(H,39,40)(H,41,42)(H,43,44)/t19-,20+,21?,22-,26-,27+,28+,29+,33-,34+,35-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Glaxo Research and Development Ltd.

Curated by ChEMBL


Assay Description
Compound was tested for in vitro inhibitory activity against Candida albicans 2005E microsomal SQS

J Med Chem 37: 3274-81 (1994)


BindingDB Entry DOI: 10.7270/Q2X06633
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50042616
PNG
((E)-(3R,5S)-7-[2-tert-Butyl-4,5-bis-(4-fluoro-phen...)
Show SMILES CC(C)(C)c1nc(c(-c2ccc(F)cc2)n1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccc(F)cc1
Show InChI InChI=1S/C26H28F2N2O4/c1-26(2,3)25-29-23(16-4-8-18(27)9-5-16)24(17-6-10-19(28)11-7-17)30(25)13-12-20(31)14-21(32)15-22(33)34/h4-13,20-21,31-32H,14-15H2,1-3H3,(H,33,34)/p-1/b13-12+/t20-,21-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)

J Med Chem 36: 3646-57 (1994)


BindingDB Entry DOI: 10.7270/Q2X929CH
More data for this
Ligand-Target Pair
Proteasome subunit beta type-5


(Homo sapiens (Human))		BDBM50069989
PNG
((R)-3-methyl-1-((S)-3-phenyl-2-(pyrazine-2-carboxa...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O |r|
Show InChI InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Nanjing Forestry University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate incubated for 10 mins followed by substra...

Bioorg Med Chem 26: 3975-3981 (2018)


Article DOI: 10.1016/j.bmc.2018.06.020
BindingDB Entry DOI: 10.7270/Q2Q81GQG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cannabinoid receptor 1/2


(Rattus norvegicus (Rat)-Rattus norvegicus (rat))		BDBM50229943
PNG
(CHEMBL27388)
Show SMILES O=C(c1cn2C(CN3CCOCC3)COc3cccc1c23)c1cccc2ccccc12
Show InChI InChI=1S/C26H24N2O3/c29-26(22-9-3-6-18-5-1-2-7-20(18)22)23-16-28-19(15-27-11-13-30-14-12-27)17-31-24-10-4-8-21(23)25(24)28/h1-10,16,19H,11-15,17H2
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n/an/a 7.40n/an/an/an/an/an/a



Sterling Research Group

Curated by ChEMBL


Assay Description
Concentration required to displace 50% of 0.5 nM [3H](aminoalkyl)indole binding to cannabinoid receptor in rat cerebellum membranes

J Med Chem 35: 124-35 (1992)


BindingDB Entry DOI: 10.7270/Q2SF2ZDZ
More data for this
Ligand-Target Pair
Proteasome subunit beta type-5


(Homo sapiens (Human))		BDBM50398609
PNG
(CHEMBL2141296 | IXAZOMIB CITRATE | Ixazomib | MLN2...)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B(O)O
Show InChI InChI=1S/C14H19BCl2N2O4/c1-8(2)5-12(15(22)23)19-13(20)7-18-14(21)10-6-9(16)3-4-11(10)17/h3-4,6,8,12,22-23H,5,7H2,1-2H3,(H,18,21)(H,19,20)/t12-/m0/s1
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n/an/a 7.70n/an/an/an/an/an/a



Nanjing Forestry University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate incubated for 10 mins followed by substra...

Bioorg Med Chem 26: 3975-3981 (2018)


Article DOI: 10.1016/j.bmc.2018.06.020
BindingDB Entry DOI: 10.7270/Q2Q81GQG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Squalene synthase


(Rattus norvegicus)		BDBM50037279
PNG
((1S,3S,4S,5R,6R,7R)-6-((4R,6S)-4,6-Dimethyl-octano...)
Show SMILES CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@]2(CCC(C)[C@H](O)[C@@H](C)Cc3ccccc3)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O
Show InChI InChI=1S/C33H48O13/c1-6-18(2)16-19(3)12-13-23(34)44-26-25(36)31(15-14-20(4)24(35)21(5)17-22-10-8-7-9-11-22)45-27(28(37)38)32(43,29(39)40)33(26,46-31)30(41)42/h7-11,18-21,24-27,35-36,43H,6,12-17H2,1-5H3,(H,37,38)(H,39,40)(H,41,42)/t18-,19+,20?,21-,24-,25+,26+,27+,31-,32+,33-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Glaxo Research and Development Ltd.

Curated by ChEMBL


Assay Description
Inhibition of juvenile male rat liver microsomal squalene synthase

J Med Chem 37: 3274-81 (1994)


BindingDB Entry DOI: 10.7270/Q2X06633
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))		BDBM16596
PNG
(4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimi...)
Show SMILES Cc1cc(CNC(=O)c2cc(ncn2)C(=O)NCc2ccc(F)c(C)c2)ccc1F
Show InChI InChI=1S/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30)
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n/an/a 8n/an/an/an/an/an/a



Florida Atlantic University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP13 expressed in Escherichia coli

Bioorg Med Chem 17: 990-1005 (2009)


Article DOI: 10.1016/j.bmc.2008.03.004
BindingDB Entry DOI: 10.7270/Q2GB24ZC
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50042643
PNG
((E)-(3R,5S)-7-[5-(3-Chloro-phenyl)-4-(4-fluoro-phe...)
Show SMILES CC(C)c1nc(c(-c2cccc(Cl)c2)n1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccc(F)cc1
Show InChI InChI=1S/C25H26ClFN2O4/c1-15(2)25-28-23(16-6-8-19(27)9-7-16)24(17-4-3-5-18(26)12-17)29(25)11-10-20(30)13-21(31)14-22(32)33/h3-12,15,20-21,30-31H,13-14H2,1-2H3,(H,32,33)/p-1/b11-10+/t20-,21-/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)

J Med Chem 36: 3646-57 (1994)


BindingDB Entry DOI: 10.7270/Q2X929CH
More data for this
Ligand-Target Pair
Proteasome subunit beta type-5


(Homo sapiens (Human))		BDBM50462604
PNG
(CHEMBL4242666)
Show SMILES CCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)B(O)O |r|
Show InChI InChI=1S/C17H27BN2O4/c1-4-16(21)19-14(11-13-8-6-5-7-9-13)17(22)20-15(18(23)24)10-12(2)3/h5-9,12,14-15,23-24H,4,10-11H2,1-3H3,(H,19,21)(H,20,22)/t14-,15-/m0/s1
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n/an/a 8.10n/an/an/an/an/an/a



Nanjing Forestry University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate incubated for 10 mins followed by substra...

Bioorg Med Chem 26: 3975-3981 (2018)


Article DOI: 10.1016/j.bmc.2018.06.020
BindingDB Entry DOI: 10.7270/Q2Q81GQG
More data for this
Ligand-Target Pair
Proteasome subunit beta type-5


(Homo sapiens (Human))		BDBM50462625
PNG
(CHEMBL4243375 | US11542283, Compound IV-8)
Show SMILES COC[C@H](NC(=O)c1cc(Cl)ccc1Cl)C(=O)N[C@@H](CC(C)C)B(O)O |r|
Show InChI InChI=1S/C16H23BCl2N2O5/c1-9(2)6-14(17(24)25)21-16(23)13(8-26-3)20-15(22)11-7-10(18)4-5-12(11)19/h4-5,7,9,13-14,24-25H,6,8H2,1-3H3,(H,20,22)(H,21,23)/t13-,14-/m0/s1
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n/an/a 8.20n/an/an/an/an/an/a



Nanjing Forestry University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate incubated for 10 mins followed by substra...

Bioorg Med Chem 26: 3975-3981 (2018)


Article DOI: 10.1016/j.bmc.2018.06.020
BindingDB Entry DOI: 10.7270/Q2Q81GQG
More data for this
Ligand-Target Pair
Proteasome subunit beta type-5


(Homo sapiens (Human))		BDBM50462621
PNG
(CHEMBL1813256 | MLN-9708 | US11542283, Compound ML...)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC(=O)CC(CC(O)=O)(O1)C(O)=O |r|
Show InChI InChI=1S/C20H23BCl2N2O9/c1-10(2)5-14(21-33-17(29)8-20(34-21,19(31)32)7-16(27)28)25-15(26)9-24-18(30)12-6-11(22)3-4-13(12)23/h3-4,6,10,14H,5,7-9H2,1-2H3,(H,24,30)(H,25,26)(H,27,28)(H,31,32)/t14-,20?/m0/s1
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n/an/a 8.40n/an/an/an/an/an/a



Nanjing Forestry University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate incubated for 10 mins followed by substra...

Bioorg Med Chem 26: 3975-3981 (2018)


Article DOI: 10.1016/j.bmc.2018.06.020
BindingDB Entry DOI: 10.7270/Q2Q81GQG
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50267291
PNG
(CHEMBL4098967)
Show SMILES COc1cc(N2CCC(CN(C)C)C2)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1cn2CCCc3cccc1c23
Show InChI InChI=1S/C32H37N7O2/c1-5-30(40)34-26-16-27(29(41-4)17-28(26)38-15-12-21(19-38)18-37(2)3)36-32-33-13-11-25(35-32)24-20-39-14-7-9-22-8-6-10-23(24)31(22)39/h5-6,8,10-11,13,16-17,20-21H,1,7,9,12,14-15,18-19H2,2-4H3,(H,34,40)(H,33,35,36)
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n/an/a 8.80n/an/an/an/an/an/a



Nanjing Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cytoplasmic GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated fo...

Eur J Med Chem 135: 12-23 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.036
BindingDB Entry DOI: 10.7270/Q28P630H
More data for this
Ligand-Target Pair
Proteasome subunit beta type-5


(Homo sapiens (Human))		BDBM50462610
PNG
(CHEMBL4249503)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CC1)B(O)O |r|
Show InChI InChI=1S/C18H27BN2O4/c1-12(2)10-16(19(24)25)21-18(23)15(20-17(22)14-8-9-14)11-13-6-4-3-5-7-13/h3-7,12,14-16,24-25H,8-11H2,1-2H3,(H,20,22)(H,21,23)/t15-,16-/m0/s1
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n/an/a 8.90n/an/an/an/an/an/a



Nanjing Forestry University

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate incubated for 10 mins followed by substra...

Bioorg Med Chem 26: 3975-3981 (2018)


Article DOI: 10.1016/j.bmc.2018.06.020
BindingDB Entry DOI: 10.7270/Q2Q81GQG
More data for this
Ligand-Target Pair
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