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Compile Data Set for Download or QSAR

Found 969 hits with Last Name = 'tomita' and Initial = 'd'   
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
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM50512575
PNG
(CHEMBL4554985)
Show SMILES OC[C@@H](NC(=O)c1cc2cc(Cl)c(OC[C@@H]3CNC(=O)O3)cc2[nH]1)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C22H20ClN3O7/c23-15-5-13-6-17(25-16(13)7-19(15)32-10-14-8-24-22(31)33-14)20(28)26-18(9-27)11-1-3-12(4-2-11)21(29)30/h1-7,14,18,25,27H,8-10H2,(H,24,31)(H,26,28)(H,29,30)/t14-,18+/m0/s1
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 214n/an/an/an/an/an/an/an/a



Meyer Cancer Center

Curated by ChEMBL


Assay Description
Mixed type inhibition of PHGDH (unknown origin) using 3-PG as substrate incubated for 20 mins in presence of , PSAT1, PSPH and varying NAD+ by diapho...

Bioorg Med Chem Lett 29: 2503-2510 (2019)


Article DOI: 10.1016/j.bmcl.2019.07.011
BindingDB Entry DOI: 10.7270/Q27D2ZGJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50586159
PNG
(CHEMBL5087917)
Show SMILES COc1cc(C)[nH]c(=O)c1CN1CCNc2c(Cl)cc(-c3c(C)noc3C)c(Cl)c2C1=O |(3.33,-2.78,;2.93,-1.29,;4.02,-.2,;5.51,-.6,;6.6,.49,;8.09,.09,;6.2,1.98,;4.71,2.37,;4.31,3.86,;3.62,1.29,;2.14,1.68,;1.05,.6,;1.72,-.78,;1.05,-2.15,;-.45,-2.51,;-1.65,-1.55,;-2.98,-2.32,;-2.98,-3.86,;-4.32,-1.56,;-4.32,-.01,;-5.65,.76,;-7.06,.13,;-7.45,-1.36,;-8.09,1.27,;-7.32,2.61,;-5.81,2.29,;-4.72,3.38,;-2.98,.75,;-2.98,2.29,;-1.65,-.01,;-.46,.94,;-.85,2.42,)|
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n/an/a 0.350n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of EZH2 (unknown origin) using 3H-SAM as substrate incubated for 1 hour by filter binding method

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00448
BindingDB Entry DOI: 10.7270/Q2J10735
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1


(Homo sapiens (Human))		BDBM50247130
PNG
(CHEMBL4073202)
Show SMILES C[C@@H](COc1cnc(o1)-c1ccc(Oc2cccc(OCC3CC3)c2)cc1)NC(N)=O |r|
Show InChI InChI=1S/C23H25N3O5/c1-15(26-23(24)27)13-29-21-12-25-22(31-21)17-7-9-18(10-8-17)30-20-4-2-3-19(11-20)28-14-16-5-6-16/h2-4,7-12,15-16H,5-6,13-14H2,1H3,(H3,24,26,27)/t15-/m0/s1
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n/an/a 0.580n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ACC1 expressed in SF-9 cells preincubated for 60 mins followed by addition of substrate solution containing acetyl-Co...

J Med Chem 61: 1098-1117 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01547
BindingDB Entry DOI: 10.7270/Q2HQ429W
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1


(Homo sapiens (Human))		BDBM50247081
PNG
(CHEMBL4060253)
Show SMILES CC(NC(C)=O)c1ccc2nc(oc2c1)-c1ccc(Oc2cccc(OCC3CC3)c2)nc1
Show InChI InChI=1S/C26H25N3O4/c1-16(28-17(2)30)19-8-10-23-24(12-19)33-26(29-23)20-9-11-25(27-14-20)32-22-5-3-4-21(13-22)31-15-18-6-7-18/h3-5,8-14,16,18H,6-7,15H2,1-2H3,(H,28,30)
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n/an/a 0.760n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of ACC1 in human HCT116 cells assessed as reduction of [14C]acetate uptake preincubated for 60 mins followed by addition of [14C]acetate a...

J Med Chem 61: 1098-1117 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01547
BindingDB Entry DOI: 10.7270/Q2HQ429W
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50586160
PNG
(CHEMBL5085993)
Show SMILES COc1cc(C)[nH]c(=O)c1CN1CCN(C)c2c(Cl)cc(-c3c(C)noc3C)c(Cl)c2C1=O |(3.33,-2.71,;2.93,-1.22,;4.02,-.13,;5.51,-.53,;6.6,.56,;8.09,.16,;6.2,2.05,;4.71,2.44,;4.31,3.93,;3.62,1.35,;2.14,1.75,;1.05,.66,;1.72,-.71,;1.05,-2.09,;-.45,-2.44,;-.85,-3.93,;-1.65,-1.48,;-2.98,-2.25,;-2.98,-3.79,;-4.32,-1.49,;-4.32,.05,;-5.65,.82,;-7.06,.2,;-7.45,-1.29,;-8.09,1.34,;-7.32,2.68,;-5.81,2.36,;-4.72,3.44,;-2.98,.82,;-2.98,2.36,;-1.65,.06,;-.46,1.01,;-.85,2.49,)|
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n/an/a 0.870n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of EZH2 (unknown origin) using 3H-SAM as substrate incubated for 1 hour by filter binding method

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00448
BindingDB Entry DOI: 10.7270/Q2J10735
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50586173
PNG
(CHEMBL5087318)
Show SMILES CSc1cc(C)[nH]c(=O)c1CN1CCN(C)c2c(Cl)cc(-c3c(C)noc3C)c(Cl)c2C1=O |(3.33,-2.71,;2.93,-1.22,;4.02,-.13,;5.51,-.53,;6.6,.56,;8.09,.16,;6.2,2.05,;4.71,2.44,;4.31,3.93,;3.62,1.35,;2.14,1.75,;1.05,.66,;1.72,-.72,;1.05,-2.09,;-.45,-2.44,;-.85,-3.93,;-1.65,-1.48,;-2.98,-2.25,;-2.98,-3.79,;-4.32,-1.49,;-4.32,.05,;-5.65,.82,;-7.06,.2,;-7.45,-1.29,;-8.09,1.34,;-7.32,2.68,;-5.81,2.36,;-4.72,3.44,;-2.98,.82,;-2.98,2.36,;-1.65,.05,;-.46,1.01,;-.85,2.49,)|
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n/an/a 0.900n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of EZH2 (unknown origin) using 3H-SAM as substrate incubated for 1 hour by filter binding method

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00448
BindingDB Entry DOI: 10.7270/Q2J10735
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1


(Homo sapiens (Human))		BDBM50247114
PNG
(CHEMBL4086127)
Show SMILES C[C@@H](COc1cnc(o1)-c1ccc(Oc2cccc(OCC3CC3)c2)nc1)NC(C)=O |r|
Show InChI InChI=1S/C23H25N3O5/c1-15(26-16(2)27)13-29-22-12-25-23(31-22)18-8-9-21(24-11-18)30-20-5-3-4-19(10-20)28-14-17-6-7-17/h3-5,8-12,15,17H,6-7,13-14H2,1-2H3,(H,26,27)/t15-/m0/s1
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n/an/a 0.960n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ACC1 expressed in SF-9 cells preincubated for 60 mins followed by addition of substrate solution containing acetyl-Co...

J Med Chem 61: 1098-1117 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01547
BindingDB Entry DOI: 10.7270/Q2HQ429W
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1


(Homo sapiens (Human))		BDBM50247112
PNG
(CHEMBL4085633)
Show SMILES C[C@@H](COc1cnc(o1)-c1ccc(Oc2cccc(OCC3CC3)c2)cc1)NC(C)=O |r|
Show InChI InChI=1S/C24H26N2O5/c1-16(26-17(2)27)14-29-23-13-25-24(31-23)19-8-10-20(11-9-19)30-22-5-3-4-21(12-22)28-15-18-6-7-18/h3-5,8-13,16,18H,6-7,14-15H2,1-2H3,(H,26,27)/t16-/m0/s1
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ACC1 expressed in SF-9 cells preincubated for 60 mins followed by addition of substrate solution containing acetyl-Co...

J Med Chem 61: 1098-1117 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01547
BindingDB Entry DOI: 10.7270/Q2HQ429W
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50193709
PNG
(CHEMBL3911017)
Show SMILES Cc1noc(C)c1-c1cc(Cl)c2CCN(Cc3c(C)cc(C)[nH]c3=O)C(=O)c2c1Cl |(59.06,-26.01,;58.74,-27.52,;59.77,-28.66,;59,-30,;57.5,-29.68,;56.35,-30.71,;57.33,-28.15,;55.99,-27.38,;54.66,-28.14,;53.34,-27.37,;52.01,-28.14,;53.35,-25.85,;52.02,-25.09,;52.02,-23.55,;53.35,-22.77,;53.35,-21.23,;52.02,-20.46,;52.02,-18.92,;53.36,-18.16,;50.7,-18.15,;49.36,-18.92,;48.03,-18.14,;49.35,-20.46,;50.69,-21.24,;50.69,-22.78,;54.68,-23.55,;56.01,-22.79,;54.68,-25.09,;55.99,-25.86,;57.33,-25.09,)|
Show InChI InChI=1S/C22H21Cl2N3O3/c1-10-7-11(2)25-21(28)16(10)9-27-6-5-14-17(23)8-15(20(24)19(14)22(27)29)18-12(3)26-30-13(18)4/h7-8H,5-6,9H2,1-4H3,(H,25,28)
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n/an/a 1n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of EZH2 (unknown origin) using 3H-SAM as substrate incubated for 1 hour by filter binding method

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00448
BindingDB Entry DOI: 10.7270/Q2J10735
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50586158
PNG
(CHEMBL5088217)
Show SMILES CSc1cc(C)n(C)c(=O)c1CN1CCc2c(Cl)cc(-c3c(C)noc3C)c(Cl)c2C1=O |(2.55,-3.62,;2.55,-2.08,;3.88,-1.31,;5.22,-2.08,;6.55,-1.31,;7.88,-2.08,;6.55,.23,;7.88,1,;5.22,1,;5.22,2.54,;3.88,.23,;2.55,1,;1.22,.23,;1.22,-1.31,;-.12,-2.08,;-1.45,-1.31,;-2.78,-2.08,;-2.78,-3.62,;-4.11,-1.32,;-4.11,.23,;-5.45,1,;-6.85,.37,;-7.25,-1.11,;-7.88,1.52,;-7.11,2.85,;-5.61,2.53,;-4.52,3.62,;-2.78,1,;-2.78,2.54,;-1.45,.23,;-.12,1,;-.12,2.54,)|
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n/an/a 1.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of EZH2 (unknown origin) using 3H-SAM as substrate incubated for 1 hour by filter binding method

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00448
BindingDB Entry DOI: 10.7270/Q2J10735
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3


(Homo sapiens (Human))		BDBM50425719
PNG
(CHEMBL2316217)
Show SMILES CCO[C@@H]1C[C@@H]2CN([C@@H](CN2C1)C(=O)N[C@@H]1CCOc2ccccc12)C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCC(F)(F)CC1 |r|
Show InChI InChI=1S/C31H45F2N5O5/c1-4-42-22-15-21-16-38(30(41)27(36-28(39)19(2)34-3)20-9-12-31(32,33)13-10-20)25(18-37(21)17-22)29(40)35-24-11-14-43-26-8-6-5-7-23(24)26/h5-8,19-22,24-25,27,34H,4,9-18H2,1-3H3,(H,35,40)(H,36,39)/t19-,21+,22+,24+,25-,27-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged cIAP1 protein BIR3 domain (250 to 350 amino acid residues) using biotinylated-Smac as substrate after over...

J Med Chem 56: 1228-46 (2013)


Article DOI: 10.1021/jm301674z
BindingDB Entry DOI: 10.7270/Q23N24QX
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3


(Homo sapiens (Human))		BDBM50425721
PNG
(CHEMBL2311586)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCC(F)(F)CC1)C(=O)N1C[C@H]2CC(F)(F)CN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc12 |r|
Show InChI InChI=1S/C29H39F4N5O4/c1-17(34-2)25(39)36-24(18-7-10-28(30,31)11-8-18)27(41)38-14-19-13-29(32,33)16-37(19)15-22(38)26(40)35-21-9-12-42-23-6-4-3-5-20(21)23/h3-6,17-19,21-22,24,34H,7-16H2,1-2H3,(H,35,40)(H,36,39)/t17-,19+,21+,22-,24-/m0/s1
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n/an/a 1.70n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged cIAP1 protein BIR3 domain (250 to 350 amino acid residues) using biotinylated-Smac as substrate after over...

J Med Chem 56: 1228-46 (2013)


Article DOI: 10.1021/jm301674z
BindingDB Entry DOI: 10.7270/Q23N24QX
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1


(Homo sapiens (Human))		BDBM50247081
PNG
(CHEMBL4060253)
Show SMILES CC(NC(C)=O)c1ccc2nc(oc2c1)-c1ccc(Oc2cccc(OCC3CC3)c2)nc1
Show InChI InChI=1S/C26H25N3O4/c1-16(28-17(2)30)19-8-10-23-24(12-19)33-26(29-23)20-9-11-25(27-14-20)32-22-5-3-4-21(13-22)31-15-18-6-7-18/h3-5,8-14,16,18H,6-7,15H2,1-2H3,(H,28,30)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ACC1 expressed in SF-9 cells preincubated for 60 mins followed by addition of substrate solution containing acetyl-Co...

J Med Chem 61: 1098-1117 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01547
BindingDB Entry DOI: 10.7270/Q2HQ429W
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50586171
PNG
(CHEMBL5071153)
Show SMILES CCc1cc(C)[nH]c(=O)c1CN1CCN(C)c2c(Cl)cc(-c3c(C)noc3C)c(Cl)c2C1=O |(3.33,-2.71,;2.93,-1.22,;4.02,-.13,;5.51,-.53,;6.6,.56,;8.09,.16,;6.2,2.04,;4.71,2.44,;4.31,3.93,;3.62,1.35,;2.14,1.75,;1.05,.66,;1.72,-.72,;1.05,-2.09,;-.45,-2.44,;-.85,-3.93,;-1.65,-1.48,;-2.98,-2.25,;-2.98,-3.79,;-4.32,-1.49,;-4.32,.05,;-5.65,.82,;-7.06,.2,;-7.45,-1.29,;-8.09,1.34,;-7.32,2.68,;-5.81,2.36,;-4.72,3.44,;-2.98,.82,;-2.98,2.36,;-1.65,.05,;-.46,1.01,;-.85,2.49,)|
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TBA

Assay Description
Inhibition of EZH2 (unknown origin) using 3H-SAM as substrate incubated for 1 hour by filter binding method

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00448
BindingDB Entry DOI: 10.7270/Q2J10735
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50586167
PNG
(CHEMBL5074786)
Show SMILES CCN(C1CCOCC1)c1cc(Cl)c2N(C)CCN(Cc3c(OC)cc(C)[nH]c3=O)C(=O)c2c1Cl
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TBA

Assay Description
Inhibition of EZH2 (unknown origin) using 3H-SAM as substrate incubated for 1 hour by filter binding method

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00448
BindingDB Entry DOI: 10.7270/Q2J10735
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50586165
PNG
(CHEMBL5093442)
Show SMILES COc1cc(C)[nH]c(=O)c1CN1CCN(C)c2c(Cl)cc(C(C)C3CCOCC3)c(Cl)c2C1=O
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TBA

Assay Description
Inhibition of EZH2 (unknown origin) using 3H-SAM as substrate incubated for 1 hour by filter binding method

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00448
BindingDB Entry DOI: 10.7270/Q2J10735
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50586175
PNG
(CHEMBL5088474)
Show SMILES CSc1cc(C)n(C)c(=O)c1CN1CCNc2c(Cl)cc(-c3c(C)noc3C)c(Cl)c2C1=O |(3.33,-2.78,;2.93,-1.29,;4.02,-.2,;5.51,-.6,;6.6,.49,;8.09,.09,;6.2,1.98,;7.29,3.07,;4.71,2.37,;4.31,3.86,;3.62,1.29,;2.14,1.68,;1.05,.6,;1.72,-.78,;1.05,-2.15,;-.45,-2.51,;-1.65,-1.55,;-2.98,-2.32,;-2.98,-3.86,;-4.32,-1.56,;-4.32,-.01,;-5.65,.76,;-7.06,.13,;-7.45,-1.36,;-8.09,1.27,;-7.32,2.61,;-5.81,2.29,;-4.72,3.38,;-2.98,.75,;-2.98,2.3,;-1.65,-.01,;-.46,.94,;-.85,2.42,)|
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TBA

Assay Description
Inhibition of EZH2 (unknown origin) using 3H-SAM as substrate incubated for 1 hour by filter binding method

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00448
BindingDB Entry DOI: 10.7270/Q2J10735
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3


(Homo sapiens (Human))		BDBM50425728
PNG
(CHEMBL2365533)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc12 |r|
Show InChI InChI=1S/C29H43N5O4/c1-19(30-2)27(35)32-26(20-9-4-3-5-10-20)29(37)34-17-21-11-8-15-33(21)18-24(34)28(36)31-23-14-16-38-25-13-7-6-12-22(23)25/h6-7,12-13,19-21,23-24,26,30H,3-5,8-11,14-18H2,1-2H3,(H,31,36)(H,32,35)/t19-,21+,23+,24-,26-/m0/s1
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n/an/a 2.10n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged cIAP1 protein BIR3 domain (250 to 350 amino acid residues) using biotinylated-Smac as substrate after over...

J Med Chem 56: 1228-46 (2013)


Article DOI: 10.1021/jm301674z
BindingDB Entry DOI: 10.7270/Q23N24QX
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1


(Homo sapiens (Human))		BDBM50247080
PNG
(CHEMBL4098647)
Show SMILES CC(NC(C)=O)c1ccc2nc(oc2c1)-c1ccc(Oc2cccc(OCC3CC3)c2)cc1
Show InChI InChI=1S/C27H26N2O4/c1-17(28-18(2)30)21-10-13-25-26(14-21)33-27(29-25)20-8-11-22(12-9-20)32-24-5-3-4-23(15-24)31-16-19-6-7-19/h3-5,8-15,17,19H,6-7,16H2,1-2H3,(H,28,30)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of ACC1 in human HCT116 cells assessed as reduction of [14C]acetate uptake preincubated for 60 mins followed by addition of [14C]acetate a...

J Med Chem 61: 1098-1117 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01547
BindingDB Entry DOI: 10.7270/Q2HQ429W
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3


(Homo sapiens (Human))		BDBM50425722
PNG
(CHEMBL2316215)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCC(F)(F)CC1)C(=O)N1C[C@@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc12 |r|
Show InChI InChI=1S/C29H41F2N5O4/c1-18(32-2)26(37)34-25(19-9-12-29(30,31)13-10-19)28(39)36-16-20-6-5-14-35(20)17-23(36)27(38)33-22-11-15-40-24-8-4-3-7-21(22)24/h3-4,7-8,18-20,22-23,25,32H,5-6,9-17H2,1-2H3,(H,33,38)(H,34,37)/t18-,20-,22+,23-,25-/m0/s1
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged cIAP1 protein BIR3 domain (250 to 350 amino acid residues) using biotinylated-Smac as substrate after over...

J Med Chem 56: 1228-46 (2013)


Article DOI: 10.1021/jm301674z
BindingDB Entry DOI: 10.7270/Q23N24QX
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3


(Homo sapiens (Human))		BDBM50425725
PNG
(CHEMBL2316224)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc12)c1ccccc1 |r|
Show InChI InChI=1S/C29H37N5O4/c1-19(30-2)27(35)32-26(20-9-4-3-5-10-20)29(37)34-17-21-11-8-15-33(21)18-24(34)28(36)31-23-14-16-38-25-13-7-6-12-22(23)25/h3-7,9-10,12-13,19,21,23-24,26,30H,8,11,14-18H2,1-2H3,(H,31,36)(H,32,35)/t19-,21+,23+,24-,26-/m0/s1
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged cIAP1 protein BIR3 domain (250 to 350 amino acid residues) using biotinylated-Smac as substrate after over...

J Med Chem 56: 1228-46 (2013)


Article DOI: 10.1021/jm301674z
BindingDB Entry DOI: 10.7270/Q23N24QX
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3


(Homo sapiens (Human))		BDBM50425730
PNG
(CHEMBL2316219)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12 |r|
Show InChI InChI=1S/C30H45N5O3/c1-20(31-2)28(36)33-27(22-11-4-3-5-12-22)30(38)35-18-23-14-9-17-34(23)19-26(35)29(37)32-25-16-8-13-21-10-6-7-15-24(21)25/h6-7,10,15,20,22-23,25-27,31H,3-5,8-9,11-14,16-19H2,1-2H3,(H,32,37)(H,33,36)/t20-,23+,25+,26-,27-/m0/s1
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged cIAP1 protein BIR3 domain (250 to 350 amino acid residues) using biotinylated-Smac as substrate after over...

J Med Chem 56: 1228-46 (2013)


Article DOI: 10.1021/jm301674z
BindingDB Entry DOI: 10.7270/Q23N24QX
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1


(Homo sapiens (Human))		BDBM50247114
PNG
(CHEMBL4086127)
Show SMILES C[C@@H](COc1cnc(o1)-c1ccc(Oc2cccc(OCC3CC3)c2)nc1)NC(C)=O |r|
Show InChI InChI=1S/C23H25N3O5/c1-15(26-16(2)27)13-29-22-12-25-23(31-22)18-8-9-21(24-11-18)30-20-5-3-4-19(10-20)28-14-17-6-7-17/h3-5,8-12,15,17H,6-7,13-14H2,1-2H3,(H,26,27)/t15-/m0/s1
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of ACC1 in human HCT116 cells assessed as reduction of [14C]acetate uptake preincubated for 60 mins followed by addition of [14C]acetate a...

J Med Chem 61: 1098-1117 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01547
BindingDB Entry DOI: 10.7270/Q2HQ429W
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50586162
PNG
(CHEMBL5079717)
Show SMILES COc1cc(C)[nH]c(=O)c1CN1CCN(C)c2ccc(-c3c(C)noc3C)c(Cl)c2C1=O |(3.33,-2.71,;2.93,-1.22,;4.02,-.13,;5.51,-.53,;6.6,.56,;8.09,.16,;6.2,2.05,;4.71,2.44,;4.31,3.93,;3.62,1.35,;2.14,1.75,;1.05,.66,;1.72,-.71,;1.05,-2.08,;-.45,-2.44,;-.85,-3.93,;-1.65,-1.48,;-2.98,-2.25,;-4.32,-1.49,;-4.32,.05,;-5.65,.82,;-7.06,.2,;-7.45,-1.29,;-8.09,1.34,;-7.32,2.68,;-5.81,2.36,;-4.72,3.44,;-2.98,.82,;-2.98,2.36,;-1.65,.06,;-.46,1.01,;-.85,2.49,)|
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TBA

Assay Description
Inhibition of EZH2 (unknown origin) using 3H-SAM as substrate incubated for 1 hour by filter binding method

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00448
BindingDB Entry DOI: 10.7270/Q2J10735
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3


(Homo sapiens (Human))		BDBM50425724
PNG
(CHEMBL2316213)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCC(F)(F)CC1)C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc12 |r|
Show InChI InChI=1S/C29H41F2N5O4/c1-18(32-2)26(37)34-25(19-9-12-29(30,31)13-10-19)28(39)36-16-20-6-5-14-35(20)17-23(36)27(38)33-22-11-15-40-24-8-4-3-7-21(22)24/h3-4,7-8,18-20,22-23,25,32H,5-6,9-17H2,1-2H3,(H,33,38)(H,34,37)/t18-,20+,22+,23-,25-/m0/s1
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged cIAP1 protein BIR3 domain (250 to 350 amino acid residues) using biotinylated-Smac as substrate after over...

J Med Chem 56: 1228-46 (2013)


Article DOI: 10.1021/jm301674z
BindingDB Entry DOI: 10.7270/Q23N24QX
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1


(Homo sapiens (Human))		BDBM50247112
PNG
(CHEMBL4085633)
Show SMILES C[C@@H](COc1cnc(o1)-c1ccc(Oc2cccc(OCC3CC3)c2)cc1)NC(C)=O |r|
Show InChI InChI=1S/C24H26N2O5/c1-16(26-17(2)27)14-29-23-13-25-24(31-23)19-8-10-20(11-9-19)30-22-5-3-4-21(12-22)28-15-18-6-7-18/h3-5,8-13,16,18H,6-7,14-15H2,1-2H3,(H,26,27)/t16-/m0/s1
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of ACC1 in human HCT116 cells assessed as reduction of [14C]acetate uptake preincubated for 60 mins followed by addition of [14C]acetate a...

J Med Chem 61: 1098-1117 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01547
BindingDB Entry DOI: 10.7270/Q2HQ429W
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3


(Homo sapiens (Human))		BDBM50425723
PNG
(CHEMBL2316214)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc12 |r|
Show InChI InChI=1S/C28H41N5O5/c1-18(29-2)26(34)31-25(19-9-13-37-14-10-19)28(36)33-16-20-6-5-12-32(20)17-23(33)27(35)30-22-11-15-38-24-8-4-3-7-21(22)24/h3-4,7-8,18-20,22-23,25,29H,5-6,9-17H2,1-2H3,(H,30,35)(H,31,34)/t18-,20+,22+,23-,25-/m0/s1
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged cIAP1 protein BIR3 domain (250 to 350 amino acid residues) using biotinylated-Smac as substrate after over...

J Med Chem 56: 1228-46 (2013)


Article DOI: 10.1021/jm301674z
BindingDB Entry DOI: 10.7270/Q23N24QX
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3


(Homo sapiens (Human))		BDBM50425727
PNG
(CHEMBL2316222)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCC(F)(F)c2ccccc12 |r|
Show InChI InChI=1S/C30H43F2N5O3/c1-19(33-2)27(38)35-26(20-9-4-3-5-10-20)29(40)37-17-21-11-8-16-36(21)18-25(37)28(39)34-24-14-15-30(31,32)23-13-7-6-12-22(23)24/h6-7,12-13,19-21,24-26,33H,3-5,8-11,14-18H2,1-2H3,(H,34,39)(H,35,38)/t19-,21+,24+,25-,26-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged cIAP1 protein BIR3 domain (250 to 350 amino acid residues) using biotinylated-Smac as substrate after over...

J Med Chem 56: 1228-46 (2013)


Article DOI: 10.1021/jm301674z
BindingDB Entry DOI: 10.7270/Q23N24QX
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3


(Homo sapiens (Human))		BDBM50425720
PNG
(CHEMBL2316216)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCC(F)(F)CC1)C(=O)N1C[C@H]2C[C@@H](O)CN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc12 |r|
Show InChI InChI=1S/C29H41F2N5O5/c1-17(32-2)26(38)34-25(18-7-10-29(30,31)11-8-18)28(40)36-14-19-13-20(37)15-35(19)16-23(36)27(39)33-22-9-12-41-24-6-4-3-5-21(22)24/h3-6,17-20,22-23,25,32,37H,7-16H2,1-2H3,(H,33,39)(H,34,38)/t17-,19+,20+,22+,23-,25-/m0/s1
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged cIAP1 protein BIR3 domain (250 to 350 amino acid residues) using biotinylated-Smac as substrate after over...

J Med Chem 56: 1228-46 (2013)


Article DOI: 10.1021/jm301674z
BindingDB Entry DOI: 10.7270/Q23N24QX
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1


(Homo sapiens (Human))		BDBM50247111
PNG
(CHEMBL4090919)
Show SMILES CC(CCc1cnc(o1)-c1ccc(Oc2cccc(OCC3CC3)c2)cc1)NC(C)=O
Show InChI InChI=1S/C25H28N2O4/c1-17(27-18(2)28)6-11-24-15-26-25(31-24)20-9-12-21(13-10-20)30-23-5-3-4-22(14-23)29-16-19-7-8-19/h3-5,9-10,12-15,17,19H,6-8,11,16H2,1-2H3,(H,27,28)
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n/an/a 4.90n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ACC1 expressed in SF-9 cells preincubated for 60 mins followed by addition of substrate solution containing acetyl-Co...

J Med Chem 61: 1098-1117 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01547
BindingDB Entry DOI: 10.7270/Q2HQ429W
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1


(Homo sapiens (Human))		BDBM50247080
PNG
(CHEMBL4098647)
Show SMILES CC(NC(C)=O)c1ccc2nc(oc2c1)-c1ccc(Oc2cccc(OCC3CC3)c2)cc1
Show InChI InChI=1S/C27H26N2O4/c1-17(28-18(2)30)21-10-13-25-26(14-21)33-27(29-25)20-8-11-22(12-9-20)32-24-5-3-4-23(15-24)31-16-19-6-7-19/h3-5,8-15,17,19H,6-7,16H2,1-2H3,(H,28,30)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ACC1 expressed in SF-9 cells preincubated for 60 mins followed by addition of substrate solution containing acetyl-Co...

J Med Chem 61: 1098-1117 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01547
BindingDB Entry DOI: 10.7270/Q2HQ429W
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1


(Homo sapiens (Human))		BDBM50247113
PNG
(CHEMBL4064621)
Show SMILES C[C@@H](COc1cnc(o1)-c1ccc(Oc2cccc(OCC3CC3)c2)cn1)NC(C)=O |r|
Show InChI InChI=1S/C23H25N3O5/c1-15(26-16(2)27)13-29-22-12-25-23(31-22)21-9-8-20(11-24-21)30-19-5-3-4-18(10-19)28-14-17-6-7-17/h3-5,8-12,15,17H,6-7,13-14H2,1-2H3,(H,26,27)/t15-/m0/s1
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ACC1 expressed in SF-9 cells preincubated for 60 mins followed by addition of substrate solution containing acetyl-Co...

J Med Chem 61: 1098-1117 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01547
BindingDB Entry DOI: 10.7270/Q2HQ429W
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1


(Homo sapiens (Human))		BDBM50247130
PNG
(CHEMBL4073202)
Show SMILES C[C@@H](COc1cnc(o1)-c1ccc(Oc2cccc(OCC3CC3)c2)cc1)NC(N)=O |r|
Show InChI InChI=1S/C23H25N3O5/c1-15(26-23(24)27)13-29-21-12-25-22(31-21)17-7-9-18(10-8-17)30-20-4-2-3-19(11-20)28-14-16-5-6-16/h2-4,7-12,15-16H,5-6,13-14H2,1H3,(H3,24,26,27)/t15-/m0/s1
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n/an/a 6.40n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of ACC1 in human HCT116 cells assessed as reduction of [14C]acetate uptake preincubated for 60 mins followed by addition of [14C]acetate a...

J Med Chem 61: 1098-1117 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01547
BindingDB Entry DOI: 10.7270/Q2HQ429W
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1


(Homo sapiens (Human))		BDBM50247153
PNG
(CHEMBL4082153)
Show SMILES CC(NC(C)=O)c1ccc2nc(oc2c1)-c1ccc(Oc2cccc(OCC3CC3)c2)cn1
Show InChI InChI=1S/C26H25N3O4/c1-16(28-17(2)30)19-8-10-23-25(12-19)33-26(29-23)24-11-9-22(14-27-24)32-21-5-3-4-20(13-21)31-15-18-6-7-18/h3-5,8-14,16,18H,6-7,15H2,1-2H3,(H,28,30)
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n/an/a 7.10n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ACC1 expressed in SF-9 cells preincubated for 60 mins followed by addition of substrate solution containing acetyl-Co...

J Med Chem 61: 1098-1117 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01547
BindingDB Entry DOI: 10.7270/Q2HQ429W
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1


(Homo sapiens (Human))		BDBM50247094
PNG
(CHEMBL4101119)
Show SMILES CC(NC(C)=O)c1ccc2sc(nc2c1)-c1ccc(Oc2cccc(OCC3CC3)c2)nc1
Show InChI InChI=1S/C26H25N3O3S/c1-16(28-17(2)30)19-8-10-24-23(12-19)29-26(33-24)20-9-11-25(27-14-20)32-22-5-3-4-21(13-22)31-15-18-6-7-18/h3-5,8-14,16,18H,6-7,15H2,1-2H3,(H,28,30)
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n/an/a 7.40n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ACC1 expressed in SF-9 cells preincubated for 60 mins followed by addition of substrate solution containing acetyl-Co...

J Med Chem 61: 1098-1117 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01547
BindingDB Entry DOI: 10.7270/Q2HQ429W
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3


(Homo sapiens (Human))		BDBM50425726
PNG
(CHEMBL2316223)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCC(=O)c2ccccc12 |r|
Show InChI InChI=1S/C30H43N5O4/c1-19(31-2)28(37)33-27(20-9-4-3-5-10-20)30(39)35-17-21-11-8-16-34(21)18-25(35)29(38)32-24-14-15-26(36)23-13-7-6-12-22(23)24/h6-7,12-13,19-21,24-25,27,31H,3-5,8-11,14-18H2,1-2H3,(H,32,38)(H,33,37)/t19-,21+,24+,25-,27-/m0/s1
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n/an/a 7.60n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged cIAP1 protein BIR3 domain (250 to 350 amino acid residues) using biotinylated-Smac as substrate after over...

J Med Chem 56: 1228-46 (2013)


Article DOI: 10.1021/jm301674z
BindingDB Entry DOI: 10.7270/Q23N24QX
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1


(Homo sapiens (Human))		BDBM50247111
PNG
(CHEMBL4090919)
Show SMILES CC(CCc1cnc(o1)-c1ccc(Oc2cccc(OCC3CC3)c2)cc1)NC(C)=O
Show InChI InChI=1S/C25H28N2O4/c1-17(27-18(2)28)6-11-24-15-26-25(31-24)20-9-12-21(13-10-20)30-23-5-3-4-22(14-23)29-16-19-7-8-19/h3-5,9-10,12-15,17,19H,6-8,11,16H2,1-2H3,(H,27,28)
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n/an/a 8.60n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of ACC1 in human HCT116 cells assessed as reduction of [14C]acetate uptake preincubated for 60 mins followed by addition of [14C]acetate a...

J Med Chem 61: 1098-1117 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01547
BindingDB Entry DOI: 10.7270/Q2HQ429W
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50586166
PNG
(CHEMBL5091527)
Show SMILES COc1cc(C)[nH]c(=O)c1CN1CCN(C)c2c(Cl)cc(C(O)C3CCOCC3)c(Cl)c2C1=O
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n/an/a 9.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of EZH2 (unknown origin) using 3H-SAM as substrate incubated for 1 hour by filter binding method

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00448
BindingDB Entry DOI: 10.7270/Q2J10735
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1


(Homo sapiens (Human))		BDBM50247153
PNG
(CHEMBL4082153)
Show SMILES CC(NC(C)=O)c1ccc2nc(oc2c1)-c1ccc(Oc2cccc(OCC3CC3)c2)cn1
Show InChI InChI=1S/C26H25N3O4/c1-16(28-17(2)30)19-8-10-23-25(12-19)33-26(29-23)24-11-9-22(14-27-24)32-21-5-3-4-20(13-21)31-15-18-6-7-18/h3-5,8-14,16,18H,6-7,15H2,1-2H3,(H,28,30)
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n/an/a 9.90n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of ACC1 in human HCT116 cells assessed as reduction of [14C]acetate uptake preincubated for 60 mins followed by addition of [14C]acetate a...

J Med Chem 61: 1098-1117 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01547
BindingDB Entry DOI: 10.7270/Q2HQ429W
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1


(Homo sapiens (Human))		BDBM50247110
PNG
(CHEMBL4083131)
Show SMILES CC(NC(C)=O)c1ccc2sc(cc2c1)-c1ccc(Oc2cccc(OCC3CC3)c2)cc1
Show InChI InChI=1S/C28H27NO3S/c1-18(29-19(2)30)22-10-13-27-23(14-22)15-28(33-27)21-8-11-24(12-9-21)32-26-5-3-4-25(16-26)31-17-20-6-7-20/h3-5,8-16,18,20H,6-7,17H2,1-2H3,(H,29,30)
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n/an/a 11n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of ACC1 in human HCT116 cells assessed as reduction of [14C]acetate uptake preincubated for 60 mins followed by addition of [14C]acetate a...

J Med Chem 61: 1098-1117 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01547
BindingDB Entry DOI: 10.7270/Q2HQ429W
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50586174
PNG
(CHEMBL5081019)
Show SMILES CSc1cc(C)n(C)c(=O)c1CN1CCN(C)c2c(Cl)cc(-c3c(C)noc3C)c(Cl)c2C1=O |(3.33,-2.71,;2.93,-1.22,;4.02,-.13,;5.51,-.53,;6.6,.56,;8.09,.16,;6.2,2.05,;7.29,3.13,;4.71,2.44,;4.31,3.93,;3.62,1.35,;2.14,1.75,;1.05,.66,;1.72,-.72,;1.05,-2.09,;-.45,-2.44,;-.85,-3.93,;-1.65,-1.48,;-2.98,-2.25,;-2.98,-3.79,;-4.32,-1.49,;-4.32,.05,;-5.65,.82,;-7.06,.2,;-7.45,-1.29,;-8.09,1.34,;-7.32,2.68,;-5.81,2.36,;-4.72,3.44,;-2.98,.82,;-2.98,2.36,;-1.65,.05,;-.46,1.01,;-.85,2.49,)|
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n/an/a 11n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of EZH2 (unknown origin) using 3H-SAM as substrate incubated for 1 hour by filter binding method

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00448
BindingDB Entry DOI: 10.7270/Q2J10735
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50586157
PNG
(CHEMBL5082529)
Show SMILES COc1cc(C)n(C)c(=O)c1CN1CCc2c(Cl)cc(-c3c(C)noc3C)c(Cl)c2C1=O |(2.55,-3.62,;2.55,-2.08,;3.88,-1.31,;5.22,-2.08,;6.55,-1.31,;7.88,-2.08,;6.55,.23,;7.88,1,;5.22,1,;5.22,2.54,;3.88,.23,;2.55,1,;1.22,.23,;1.22,-1.31,;-.12,-2.08,;-1.45,-1.31,;-2.78,-2.08,;-2.78,-3.62,;-4.11,-1.32,;-4.11,.23,;-5.45,1,;-6.85,.37,;-7.25,-1.11,;-7.88,1.52,;-7.11,2.85,;-5.61,2.53,;-4.52,3.62,;-2.78,1,;-2.78,2.54,;-1.45,.23,;-.12,1,;-.12,2.54,)|
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n/an/a 12n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of EZH2 (unknown origin) using 3H-SAM as substrate incubated for 1 hour by filter binding method

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00448
BindingDB Entry DOI: 10.7270/Q2J10735
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3


(Homo sapiens (Human))		BDBM50425731
PNG
(CHEMBL2316218)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@H](C)c1ccccc1 |r|
Show InChI InChI=1S/C28H43N5O3/c1-19(21-11-6-4-7-12-21)30-27(35)24-18-32-16-10-15-23(32)17-33(24)28(36)25(22-13-8-5-9-14-22)31-26(34)20(2)29-3/h4,6-7,11-12,19-20,22-25,29H,5,8-10,13-18H2,1-3H3,(H,30,35)(H,31,34)/t19-,20+,23-,24+,25+/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged cIAP1 protein BIR3 domain (250 to 350 amino acid residues) using biotinylated-Smac as substrate after over...

J Med Chem 56: 1228-46 (2013)


Article DOI: 10.1021/jm301674z
BindingDB Entry DOI: 10.7270/Q23N24QX
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50586153
PNG
(CHEMBL5078476)
Show SMILES Cc1noc(C)c1-c1cc(Cl)c2CCN(Cc3c(C)cc(C)n(C)c3=O)C(=O)c2c1Cl |(-7.25,-1.11,;-6.85,.37,;-7.88,1.52,;-7.11,2.85,;-5.61,2.53,;-4.52,3.62,;-5.45,1,;-4.11,.23,;-4.11,-1.32,;-2.78,-2.08,;-2.78,-3.62,;-1.45,-1.31,;-.12,-2.08,;1.22,-1.31,;1.22,.23,;2.55,1,;3.88,.23,;3.88,-1.31,;2.55,-2.08,;5.22,-2.08,;6.55,-1.31,;7.88,-2.08,;6.55,.23,;7.88,1,;5.22,1,;5.22,2.54,;-.12,1,;-.12,2.54,;-1.45,.23,;-2.78,1,;-2.78,2.54,)|
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n/an/a 14n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of EZH2 (unknown origin) using 3H-SAM as substrate incubated for 1 hour by filter binding method

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00448
BindingDB Entry DOI: 10.7270/Q2J10735
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))		BDBM50302337
PNG
(CHEMBL567935 | N-(1-(4'-(4-propoxyphenoxy)biphenyl...)
Show SMILES CCCOc1ccc(Oc2ccc(cc2)-c2ccc(cc2)C(C)NC(C)=O)cc1
Show InChI InChI=1S/C25H27NO3/c1-4-17-28-23-13-15-25(16-14-23)29-24-11-9-22(10-12-24)21-7-5-20(6-8-21)18(2)26-19(3)27/h5-16,18H,4,17H2,1-3H3,(H,26,27)
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n/an/a 14n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human N-terminal His6-tagged ACC2 expressed in baculovirus infected Sf9 insect cells using acetyl-CoA as substrate preincub...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116056
BindingDB Entry DOI: 10.7270/Q29C7231
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 1


(Homo sapiens (Human))		BDBM50247094
PNG
(CHEMBL4101119)
Show SMILES CC(NC(C)=O)c1ccc2sc(nc2c1)-c1ccc(Oc2cccc(OCC3CC3)c2)nc1
Show InChI InChI=1S/C26H25N3O3S/c1-16(28-17(2)30)19-8-10-24-23(12-19)29-26(33-24)20-9-11-25(27-14-20)32-22-5-3-4-21(13-22)31-15-18-6-7-18/h3-5,8-14,16,18H,6-7,15H2,1-2H3,(H,28,30)
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n/an/a 14n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of ACC1 in human HCT116 cells assessed as reduction of [14C]acetate uptake preincubated for 60 mins followed by addition of [14C]acetate a...

J Med Chem 61: 1098-1117 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01547
BindingDB Entry DOI: 10.7270/Q2HQ429W
More data for this
Ligand-Target Pair
D-3-phosphoglycerate dehydrogenase


(Homo sapiens (Human))		BDBM50512584
PNG
(CHEMBL4443265)
Show SMILES Cn1c(cc2c(Cl)c(Cl)ccc12)C(=O)NC1(COC1)c1ccc(cc1)C(C(O)=O)c1cccnc1
Show InChI InChI=1S/C26H21Cl2N3O4/c1-31-20-9-8-19(27)23(28)18(20)11-21(31)24(32)30-26(13-35-14-26)17-6-4-15(5-7-17)22(25(33)34)16-3-2-10-29-12-16/h2-12,22H,13-14H2,1H3,(H,30,32)(H,33,34)
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n/an/a 15n/an/an/an/an/an/a



Meyer Cancer Center

Curated by ChEMBL


Assay Description
Inhibition of PHGDH (unknown origin) using 11 nM of PHGDH and 3-PG as substrate incubated for 20 mins in presence of NAD+, PSAT1, PSPH by diaphorase ...

Bioorg Med Chem Lett 29: 2503-2510 (2019)


Article DOI: 10.1016/j.bmcl.2019.07.011
BindingDB Entry DOI: 10.7270/Q27D2ZGJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Acetyl-CoA carboxylase 1


(Homo sapiens (Human))		BDBM50557465
PNG
(CHEMBL4742115)
Show SMILES CC(NC(C)=O)c1ccc(OCc2c(F)cc(Oc3cccc(OCC4CC4)c3)cc2F)cc1
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n/an/a 15n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human N-terminal His6-tagged ACC1 expressed in baculovirus infected Sf9 insect cells using acetyl-CoA as substrate preincub...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116056
BindingDB Entry DOI: 10.7270/Q29C7231
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EZH2


(Homo sapiens (Human))		BDBM50193709
PNG
(CHEMBL3911017)
Show SMILES Cc1noc(C)c1-c1cc(Cl)c2CCN(Cc3c(C)cc(C)[nH]c3=O)C(=O)c2c1Cl |(59.06,-26.01,;58.74,-27.52,;59.77,-28.66,;59,-30,;57.5,-29.68,;56.35,-30.71,;57.33,-28.15,;55.99,-27.38,;54.66,-28.14,;53.34,-27.37,;52.01,-28.14,;53.35,-25.85,;52.02,-25.09,;52.02,-23.55,;53.35,-22.77,;53.35,-21.23,;52.02,-20.46,;52.02,-18.92,;53.36,-18.16,;50.7,-18.15,;49.36,-18.92,;48.03,-18.14,;49.35,-20.46,;50.69,-21.24,;50.69,-22.78,;54.68,-23.55,;56.01,-22.79,;54.68,-25.09,;55.99,-25.86,;57.33,-25.09,)|
Show InChI InChI=1S/C22H21Cl2N3O3/c1-10-7-11(2)25-21(28)16(10)9-27-6-5-14-17(23)8-15(20(24)19(14)22(27)29)18-12(3)26-30-13(18)4/h7-8H,5-6,9H2,1-4H3,(H,25,28)
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n/an/a 16n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of EZH2 in HEK293T cells assessed as H3K27me3 levels incubated for 48 hrs by flow cytometry

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00448
BindingDB Entry DOI: 10.7270/Q2J10735
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Acetyl-CoA carboxylase 1


(Homo sapiens (Human))		BDBM50302337
PNG
(CHEMBL567935 | N-(1-(4'-(4-propoxyphenoxy)biphenyl...)
Show SMILES CCCOc1ccc(Oc2ccc(cc2)-c2ccc(cc2)C(C)NC(C)=O)cc1
Show InChI InChI=1S/C25H27NO3/c1-4-17-28-23-13-15-25(16-14-23)29-24-11-9-22(10-12-24)21-7-5-20(6-8-21)18(2)26-19(3)27/h5-16,18H,4,17H2,1-3H3,(H,26,27)
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n/an/a 17n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human N-terminal His6-tagged ACC1 expressed in baculovirus infected Sf9 insect cells using acetyl-CoA as substrate preincub...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116056
BindingDB Entry DOI: 10.7270/Q29C7231
More data for this
Ligand-Target Pair
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