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Compile Data Set for Download or QSAR

Found 51 hits with Last Name = 'grady' and Initial = 'lc'   
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
Receptor-interacting protein 1 (RIPK1)


(Homo sapiens (Human))
BDBM50159507
PNG
(CHEMBL3785703)
Show SMILES CN1c2ccccc2OC[C@H](NC(=O)c2cc(Cc3ccccc3)on2)C1=O
Show InChI InChI=1S/C21H19N3O4/c1-24-18-9-5-6-10-19(18)27-13-17(21(24)26)22-20(25)16-12-15(28-23-16)11-14-7-3-2-4-8-14/h2-10,12,17H,11,13H2,1H3,(H,22,25)/t17-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of human RIP1 (1 to 375 residues) in presence of increasing ATP by ADP-Glo reagent based assay


J Med Chem 59: 2163-78 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01898
BindingDB Entry DOI: 10.7270/Q26H4K97
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Receptor-interacting protein 1 (RIPK1)


(Homo sapiens (Human))
BDBM50159696
PNG
(CHEMBL3786997)
Show SMILES CN1c2ccccc2CC[C@H](NC(=O)c2cc(Cc3ccccc3)on2)C1=O
Show InChI InChI=1S/C22H21N3O3/c1-25-20-10-6-5-9-16(20)11-12-18(22(25)27)23-21(26)19-14-17(28-24-19)13-15-7-3-2-4-8-15/h2-10,14,18H,11-13H2,1H3,(H,23,26)/t18-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Flag-tagged human RIP1 (1 to 324 residues) after 30 mins by ADP-Glo reagent based assay


J Med Chem 59: 2163-78 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01898
BindingDB Entry DOI: 10.7270/Q26H4K97
More data for this
Ligand-Target Pair
Receptor-interacting protein 1 (RIPK1)


(Homo sapiens (Human))
BDBM50159693
PNG
(CHEMBL3785482)
Show SMILES CN1c2ccccc2OC[C@H](NC(=O)c2cc(Cc3ccccc3)[nH]n2)C1=O
Show InChI InChI=1S/C21H20N4O3/c1-25-18-9-5-6-10-19(18)28-13-17(21(25)27)22-20(26)16-12-15(23-24-16)11-14-7-3-2-4-8-14/h2-10,12,17H,11,13H2,1H3,(H,22,26)(H,23,24)/t17-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Flag-tagged human RIP1 (1 to 324 residues) after 30 mins by ADP-Glo reagent based assay


J Med Chem 59: 2163-78 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01898
BindingDB Entry DOI: 10.7270/Q26H4K97
More data for this
Ligand-Target Pair
Receptor-interacting protein 1 (RIPK1)


(Homo sapiens (Human))
BDBM50159508
PNG
(CHEMBL3786078)
Show SMILES CN1c2ccccc2NC[C@H](NC(=O)c2cc(Cc3ccccc3)on2)C1=O
Show InChI InChI=1S/C21H20N4O3/c1-25-19-10-6-5-9-16(19)22-13-18(21(25)27)23-20(26)17-12-15(28-24-17)11-14-7-3-2-4-8-14/h2-10,12,18,22H,11,13H2,1H3,(H,23,26)/t18-/m0/s1
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n/an/a 0.790n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to human RIP1 (1 to 375 residues) preincubated for 10 mins measured after 20 mins by fluorescence polarization assay


J Med Chem 59: 2163-78 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01898
BindingDB Entry DOI: 10.7270/Q26H4K97
More data for this
Ligand-Target Pair
Receptor-interacting protein 1 (RIPK1)


(Homo sapiens (Human))
BDBM50159697
PNG
(CHEMBL3785745)
Show SMILES CN1c2ccccc2SC[C@H](NC(=O)c2cc(Cc3ccccc3)on2)C1=O
Show InChI InChI=1S/C21H19N3O3S/c1-24-18-9-5-6-10-19(18)28-13-17(21(24)26)22-20(25)16-12-15(27-23-16)11-14-7-3-2-4-8-14/h2-10,12,17H,11,13H2,1H3,(H,22,25)/t17-/m0/s1
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n/an/a 0.940n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to human RIP1 (1 to 375 residues) preincubated for 10 mins measured after 20 mins by fluorescence polarization assay


J Med Chem 59: 2163-78 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01898
BindingDB Entry DOI: 10.7270/Q26H4K97
More data for this
Ligand-Target Pair
Receptor-interacting protein 1 (RIPK1)


(Homo sapiens (Human))
BDBM50159507
PNG
(CHEMBL3785703)
Show SMILES CN1c2ccccc2OC[C@H](NC(=O)c2cc(Cc3ccccc3)on2)C1=O
Show InChI InChI=1S/C21H19N3O4/c1-24-18-9-5-6-10-19(18)27-13-17(21(24)26)22-20(25)16-12-15(28-23-16)11-14-7-3-2-4-8-14/h2-10,12,17H,11,13H2,1H3,(H,22,25)/t17-/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human RIP1 (1 to 375 residues) after 4 hrs by ADP-Glo reagent based assay


J Med Chem 59: 2163-78 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01898
BindingDB Entry DOI: 10.7270/Q26H4K97
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Receptor-interacting protein 1 (RIPK1)


(Homo sapiens (Human))
BDBM50159507
PNG
(CHEMBL3785703)
Show SMILES CN1c2ccccc2OC[C@H](NC(=O)c2cc(Cc3ccccc3)on2)C1=O
Show InChI InChI=1S/C21H19N3O4/c1-24-18-9-5-6-10-19(18)27-13-17(21(24)26)22-20(25)16-12-15(28-23-16)11-14-7-3-2-4-8-14/h2-10,12,17H,11,13H2,1H3,(H,22,25)/t17-/m0/s1
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n/an/a 2.80n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human WT RIP1 infected in HEK293T cells assessed as reduction in S166 phosphorylation by ELISA


J Med Chem 59: 2163-78 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01898
BindingDB Entry DOI: 10.7270/Q26H4K97
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Receptor-interacting protein 1 (RIPK1)


(Homo sapiens (Human))
BDBM50159699
PNG
(CHEMBL3787689)
Show SMILES O=C(N[C@H]1CNc2ccccc2NC1=O)c1cc(Cc2ccccc2)on1
Show InChI InChI=1S/C20H18N4O3/c25-19(17-11-14(27-24-17)10-13-6-2-1-3-7-13)23-18-12-21-15-8-4-5-9-16(15)22-20(18)26/h1-9,11,18,21H,10,12H2,(H,22,26)(H,23,25)/t18-/m0/s1
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n/an/a 3.20n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to human RIP1 (1 to 375 residues) preincubated for 10 mins measured after 20 mins by fluorescence polarization assay


J Med Chem 59: 2163-78 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01898
BindingDB Entry DOI: 10.7270/Q26H4K97
More data for this
Ligand-Target Pair
Receptor-interacting protein 1 (RIPK1)


(Homo sapiens (Human))
BDBM50159511
PNG
(CHEMBL3786162)
Show SMILES O=C(N[C@H]1COc2ccccc2NC1=O)c1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C22H18N2O4/c25-21(15-7-6-10-17(13-15)28-16-8-2-1-3-9-16)24-19-14-27-20-12-5-4-11-18(20)23-22(19)26/h1-13,19H,14H2,(H,23,26)(H,24,25)/t19-/m0/s1
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n/an/a 7.90n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human RIP1 (1 to 375 residues) after 4 hrs by ADP-Glo reagent based assay


J Med Chem 59: 2163-78 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01898
BindingDB Entry DOI: 10.7270/Q26H4K97
More data for this
Ligand-Target Pair
Receptor-interacting protein 1 (RIPK1)


(Homo sapiens (Human))
BDBM50159507
PNG
(CHEMBL3785703)
Show SMILES CN1c2ccccc2OC[C@H](NC(=O)c2cc(Cc3ccccc3)on2)C1=O
Show InChI InChI=1S/C21H19N3O4/c1-24-18-9-5-6-10-19(18)27-13-17(21(24)26)22-20(25)16-12-15(28-23-16)11-14-7-3-2-4-8-14/h2-10,12,17H,11,13H2,1H3,(H,22,25)/t17-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human RIP1 in human U937 cells assessed as inhibition of TNF/zVAD.fmk induced necroptosis after 24 hrs by Cell titer-Glo luminescence a...


J Med Chem 59: 2163-78 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01898
BindingDB Entry DOI: 10.7270/Q26H4K97
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Receptor-interacting protein 1 (RIPK1)


(Homo sapiens (Human))
BDBM50159507
PNG
(CHEMBL3785703)
Show SMILES CN1c2ccccc2OC[C@H](NC(=O)c2cc(Cc3ccccc3)on2)C1=O
Show InChI InChI=1S/C21H19N3O4/c1-24-18-9-5-6-10-19(18)27-13-17(21(24)26)22-20(25)16-12-15(28-23-16)11-14-7-3-2-4-8-14/h2-10,12,17H,11,13H2,1H3,(H,22,25)/t17-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to human RIP1 (1 to 375 residues) preincubated for 10 mins measured after 20 mins by fluorescence polarization assay


J Med Chem 59: 2163-78 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01898
BindingDB Entry DOI: 10.7270/Q26H4K97
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Receptor-interacting protein 1 (RIPK1)


(Homo sapiens (Human))
BDBM50159512
PNG
(CHEMBL3786293)
Show SMILES O=C(N[C@H]1COc2ccccc2NC1=O)c1cc(Cc2ccccc2)on1
Show InChI InChI=1S/C20H17N3O4/c24-19(16-11-14(27-23-16)10-13-6-2-1-3-7-13)22-17-12-26-18-9-5-4-8-15(18)21-20(17)25/h1-9,11,17H,10,12H2,(H,21,25)(H,22,24)/t17-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human RIP1 (1 to 375 residues) after 4 hrs by ADP-Glo reagent based assay


J Med Chem 59: 2163-78 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01898
BindingDB Entry DOI: 10.7270/Q26H4K97
More data for this
Ligand-Target Pair
Receptor-interacting protein 1 (RIPK1)


(Homo sapiens (Human))
BDBM50446278
PNG
(CHEMBL3109202)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(cc2)-c2cccc3c(N)nccc23)no1
Show InChI InChI=1S/C23H23N5O2/c1-23(2,3)19-13-20(28-30-19)27-22(29)26-15-9-7-14(8-10-15)16-5-4-6-18-17(16)11-12-25-21(18)24/h4-13H,1-3H3,(H2,24,25)(H2,26,27,28,29)
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n/an/a 25n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to human RIP1 (1 to 375 residues) preincubated for 10 mins measured after 20 mins by fluorescence polarization assay


J Med Chem 59: 2163-78 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01898
BindingDB Entry DOI: 10.7270/Q26H4K97
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Receptor-interacting protein 1 (RIPK1)


(Homo sapiens (Human))
BDBM50159512
PNG
(CHEMBL3786293)
Show SMILES O=C(N[C@H]1COc2ccccc2NC1=O)c1cc(Cc2ccccc2)on1
Show InChI InChI=1S/C20H17N3O4/c24-19(16-11-14(27-23-16)10-13-6-2-1-3-7-13)22-17-12-26-18-9-5-4-8-15(18)21-20(17)25/h1-9,11,17H,10,12H2,(H,21,25)(H,22,24)/t17-/m0/s1
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n/an/a 32n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human RIP1 in human U937 cells assessed as inhibition of TNF/zVAD.fmk induced necroptosis after 24 hrs by Cell titer-Glo luminescence a...


J Med Chem 59: 2163-78 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01898
BindingDB Entry DOI: 10.7270/Q26H4K97
More data for this
Ligand-Target Pair
Receptor-interacting protein 1 (RIPK1)


(Homo sapiens (Human))
BDBM50159700
PNG
(CHEMBL3786660)
Show SMILES CN1c2ccccc2OC[C@H](NC(=O)c2cc(Cc3cccc(c3)C3(N=N3)C(F)(F)F)[nH]n2)C1=O
Show InChI InChI=1S/C23H19F3N6O3/c1-32-18-7-2-3-8-19(18)35-12-17(21(32)34)27-20(33)16-11-15(28-29-16)10-13-5-4-6-14(9-13)22(30-31-22)23(24,25)26/h2-9,11,17H,10,12H2,1H3,(H,27,33)(H,28,29)/t17-/m0/s1
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n/an/a 35n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to Flag-tagged human RIP1 (1 to 324 residues) at 10 uM after 30 mins by fluorescence polarization assay


J Med Chem 59: 2163-78 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01898
BindingDB Entry DOI: 10.7270/Q26H4K97
More data for this
Ligand-Target Pair
Receptor-interacting protein 1 (RIPK1)


(Homo sapiens (Human))
BDBM50159511
PNG
(CHEMBL3786162)
Show SMILES O=C(N[C@H]1COc2ccccc2NC1=O)c1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C22H18N2O4/c25-21(15-7-6-10-17(13-15)28-16-8-2-1-3-9-16)24-19-14-27-20-12-5-4-11-18(20)23-22(19)26/h1-13,19H,14H2,(H,23,26)(H,24,25)/t19-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human RIP1 in human U937 cells assessed as inhibition of TNF/zVAD.fmk induced necroptosis after 24 hrs by Cell titer-Glo luminescence a...


J Med Chem 59: 2163-78 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01898
BindingDB Entry DOI: 10.7270/Q26H4K97
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Mus musculus)
BDBM50446278
PNG
(CHEMBL3109202)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(cc2)-c2cccc3c(N)nccc23)no1
Show InChI InChI=1S/C23H23N5O2/c1-23(2,3)19-13-20(28-30-19)27-22(29)26-15-9-7-14(8-10-15)16-5-4-6-18-17(16)11-12-25-21(18)24/h4-13H,1-3H3,(H2,24,25)(H2,26,27,28,29)
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n/an/a 50n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to mouse RIP1 (1 to 378 residues) preincubated for 10 mins measured after 20 mins by fluorescence polarization assay


J Med Chem 59: 2163-78 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01898
BindingDB Entry DOI: 10.7270/Q26H4K97
More data for this
Ligand-Target Pair
Receptor-interacting protein 1 (RIPK1)


(Homo sapiens (Human))
BDBM50159698
PNG
(CHEMBL3785838)
Show SMILES O=C(N[C@H]1CS(=O)(=O)c2ccccc2NC1=O)c1cc(Cc2ccccc2)on1
Show InChI InChI=1S/C20H17N3O5S/c24-19(16-11-14(28-23-16)10-13-6-2-1-3-7-13)22-17-12-29(26,27)18-9-5-4-8-15(18)21-20(17)25/h1-9,11,17H,10,12H2,(H,21,25)(H,22,24)/t17-/m0/s1
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n/an/a 79n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to human RIP1 (1 to 375 residues) preincubated for 10 mins measured after 20 mins by fluorescence polarization assay


J Med Chem 59: 2163-78 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01898
BindingDB Entry DOI: 10.7270/Q26H4K97
More data for this
Ligand-Target Pair
Receptor-interacting protein 1 (RIPK1)


(Homo sapiens (Human))
BDBM50159512
PNG
(CHEMBL3786293)
Show SMILES O=C(N[C@H]1COc2ccccc2NC1=O)c1cc(Cc2ccccc2)on1
Show InChI InChI=1S/C20H17N3O4/c24-19(16-11-14(27-23-16)10-13-6-2-1-3-7-13)22-17-12-26-18-9-5-4-8-15(18)21-20(17)25/h1-9,11,17H,10,12H2,(H,21,25)(H,22,24)/t17-/m0/s1
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n/an/a 200n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human RIP1 in human U937 cells assessed as inhibition of TNF/zVAD.fmk induced necroptosis after 24 hrs by Cell titer-Glo luminescence a...


J Med Chem 59: 2163-78 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01898
BindingDB Entry DOI: 10.7270/Q26H4K97
More data for this
Ligand-Target Pair
Receptor-interacting protein 1 (RIPK1)


(Homo sapiens (Human))
BDBM36372
PNG
((5R)-5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2...)
Show SMILES CN1C(=O)N[C@H](Cc2c[nH]c3c(Cl)cccc23)C1=O
Show InChI InChI=1S/C13H12ClN3O2/c1-17-12(18)10(16-13(17)19)5-7-6-15-11-8(7)3-2-4-9(11)14/h2-4,6,10,15H,5H2,1H3,(H,16,19)/t10-/m1/s1
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n/an/a 200n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human RIP1 (1 to 375 residues) after 4 hrs by ADP-Glo reagent based assay


J Med Chem 59: 2163-78 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01898
BindingDB Entry DOI: 10.7270/Q26H4K97
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Receptor-interacting protein 1 (RIPK1)


(Homo sapiens (Human))
BDBM50159695
PNG
(CHEMBL3787617)
Show SMILES CN1c2ccc(cc2CC[C@H](NC(=O)c2cc(Cc3ccccc3)on2)C1=O)C1(N=N1)C(F)(F)F
Show InChI InChI=1S/C24H20F3N5O3/c1-32-20-10-8-16(23(30-31-23)24(25,26)27)12-15(20)7-9-18(22(32)34)28-21(33)19-13-17(35-29-19)11-14-5-3-2-4-6-14/h2-6,8,10,12-13,18H,7,9,11H2,1H3,(H,28,33)/t18-/m0/s1
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n/an/a 210n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to Flag-tagged human RIP1 (1 to 324 residues) at 10 uM after 30 mins by fluorescence polarization assay


J Med Chem 59: 2163-78 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01898
BindingDB Entry DOI: 10.7270/Q26H4K97
More data for this
Ligand-Target Pair
Receptor-interacting protein 1 (RIPK1)


(Homo sapiens (Human))
BDBM50159510
PNG
(CHEMBL3786778)
Show SMILES CCCCCc1cc(n[nH]1)C(=O)N[C@H]1COc2ccccc2NC1=O
Show InChI InChI=1S/C18H22N4O3/c1-2-3-4-7-12-10-14(22-21-12)17(23)20-15-11-25-16-9-6-5-8-13(16)19-18(15)24/h5-6,8-10,15H,2-4,7,11H2,1H3,(H,19,24)(H,20,23)(H,21,22)/t15-/m0/s1
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n/an/a 320n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human RIP1 in human U937 cells assessed as inhibition of TNF/zVAD.fmk induced necroptosis after 24 hrs by Cell titer-Glo luminescence a...


J Med Chem 59: 2163-78 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01898
BindingDB Entry DOI: 10.7270/Q26H4K97
More data for this
Ligand-Target Pair
Receptor-interacting protein 1 (RIPK1)


(Homo sapiens (Human))
BDBM36372
PNG
((5R)-5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2...)
Show SMILES CN1C(=O)N[C@H](Cc2c[nH]c3c(Cl)cccc23)C1=O
Show InChI InChI=1S/C13H12ClN3O2/c1-17-12(18)10(16-13(17)19)5-7-6-15-11-8(7)3-2-4-9(11)14/h2-4,6,10,15H,5H2,1H3,(H,16,19)/t10-/m1/s1
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n/an/a 320n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human RIP1 in human U937 cells assessed as inhibition of TNF/zVAD.fmk induced necroptosis after 24 hrs by Cell titer-Glo luminescence a...


J Med Chem 59: 2163-78 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01898
BindingDB Entry DOI: 10.7270/Q26H4K97
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Receptor-interacting serine/threonine-protein kinase 1


(Mus musculus)
BDBM50446278
PNG
(CHEMBL3109202)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(cc2)-c2cccc3c(N)nccc23)no1
Show InChI InChI=1S/C23H23N5O2/c1-23(2,3)19-13-20(28-30-19)27-22(29)26-15-9-7-14(8-10-15)16-5-4-6-18-17(16)11-12-25-21(18)24/h4-13H,1-3H3,(H2,24,25)(H2,26,27,28,29)
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n/an/a 400n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of mouse WT RIP1 transfected in HEK293T cells assessed as reduction in S166 phosphorylation by ELISA


J Med Chem 59: 2163-78 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01898
BindingDB Entry DOI: 10.7270/Q26H4K97
More data for this
Ligand-Target Pair
Receptor-interacting protein 1 (RIPK1)


(Homo sapiens (Human))
BDBM50159511
PNG
(CHEMBL3786162)
Show SMILES O=C(N[C@H]1COc2ccccc2NC1=O)c1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C22H18N2O4/c25-21(15-7-6-10-17(13-15)28-16-8-2-1-3-9-16)24-19-14-27-20-12-5-4-11-18(20)23-22(19)26/h1-13,19H,14H2,(H,23,26)(H,24,25)/t19-/m0/s1
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n/an/a 400n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human RIP1 in human U937 cells assessed as inhibition of TNF/zVAD.fmk induced necroptosis after 24 hrs by Cell titer-Glo luminescence a...


J Med Chem 59: 2163-78 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01898
BindingDB Entry DOI: 10.7270/Q26H4K97
More data for this
Ligand-Target Pair
Receptor-interacting protein 1 (RIPK1)


(Homo sapiens (Human))
BDBM50446278
PNG
(CHEMBL3109202)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(cc2)-c2cccc3c(N)nccc23)no1
Show InChI InChI=1S/C23H23N5O2/c1-23(2,3)19-13-20(28-30-19)27-22(29)26-15-9-7-14(8-10-15)16-5-4-6-18-17(16)11-12-25-21(18)24/h4-13H,1-3H3,(H2,24,25)(H2,26,27,28,29)
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n/an/a 500n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to human RIP1 (1 to 375 residues) preincubated for 10 mins measured after 20 mins by fluorescence polarization assay


J Med Chem 59: 2163-78 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01898
BindingDB Entry DOI: 10.7270/Q26H4K97
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Receptor-interacting protein 1 (RIPK1)


(Homo sapiens (Human))
BDBM36372
PNG
((5R)-5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2...)
Show SMILES CN1C(=O)N[C@H](Cc2c[nH]c3c(Cl)cccc23)C1=O
Show InChI InChI=1S/C13H12ClN3O2/c1-17-12(18)10(16-13(17)19)5-7-6-15-11-8(7)3-2-4-9(11)14/h2-4,6,10,15H,5H2,1H3,(H,16,19)/t10-/m1/s1
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n/an/a 630n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Flag-tagged human RIP1 (1 to 324 residues) after 30 mins by ADP-Glo reagent based assay


J Med Chem 59: 2163-78 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01898
BindingDB Entry DOI: 10.7270/Q26H4K97
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Receptor-interacting serine/threonine-protein kinase 1


(Mus musculus)
BDBM50159508
PNG
(CHEMBL3786078)
Show SMILES CN1c2ccccc2NC[C@H](NC(=O)c2cc(Cc3ccccc3)on2)C1=O
Show InChI InChI=1S/C21H20N4O3/c1-25-19-10-6-5-9-16(19)22-13-18(21(25)27)23-20(26)17-12-15(28-24-17)11-14-7-3-2-4-8-14/h2-10,12,18,22H,11,13H2,1H3,(H,23,26)/t18-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to mouse RIP1 (1 to 378 residues) preincubated for 10 mins measured after 20 mins by fluorescence polarization assay


J Med Chem 59: 2163-78 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01898
BindingDB Entry DOI: 10.7270/Q26H4K97
More data for this
Ligand-Target Pair
Receptor-interacting protein 1 (RIPK1)


(Homo sapiens (Human))
BDBM50159510
PNG
(CHEMBL3786778)
Show SMILES CCCCCc1cc(n[nH]1)C(=O)N[C@H]1COc2ccccc2NC1=O
Show InChI InChI=1S/C18H22N4O3/c1-2-3-4-7-12-10-14(22-21-12)17(23)20-15-11-25-16-9-6-5-8-13(16)19-18(15)24/h5-6,8-10,15H,2-4,7,11H2,1H3,(H,19,24)(H,20,23)(H,21,22)/t15-/m0/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human RIP1 in human U937 cells assessed as inhibition of TNF/zVAD.fmk induced necroptosis after 24 hrs by Cell titer-Glo luminescence a...


J Med Chem 59: 2163-78 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01898
BindingDB Entry DOI: 10.7270/Q26H4K97
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50122749
PNG
(CHEMBL3623144)
Show SMILES CNC(=O)c1ccc(cc1O[C@@H]1CCN(C1)C(=O)c1ccc(Br)s1)-c1ccccc1NS(C)(=O)=O
Show InChI InChI=1S/C24H24BrN3O5S2/c1-26-23(29)18-8-7-15(17-5-3-4-6-19(17)27-35(2,31)32)13-20(18)33-16-11-12-28(14-16)24(30)21-9-10-22(25)34-21/h3-10,13,16,27H,11-12,14H2,1-2H3,(H,26,29)/t16-/m1/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human BCATm after 10 mins by fluorescent assay


ACS Med Chem Lett 6: 919-24 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00179
BindingDB Entry DOI: 10.7270/Q2GB25T0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50122748
PNG
(CHEMBL3623145)
Show SMILES CNC(=O)c1ccc(cc1O[C@@H]1CCN(C1)C(=O)c1ccc(Cl)s1)-c1ccccc1NS(C)(=O)=O
Show InChI InChI=1S/C24H24ClN3O5S2/c1-26-23(29)18-8-7-15(17-5-3-4-6-19(17)27-35(2,31)32)13-20(18)33-16-11-12-28(14-16)24(30)21-9-10-22(25)34-21/h3-10,13,16,27H,11-12,14H2,1-2H3,(H,26,29)/t16-/m1/s1
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n/an/a 2.80E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human BCATm after 10 mins by fluorescent assay


ACS Med Chem Lett 6: 919-24 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00179
BindingDB Entry DOI: 10.7270/Q2GB25T0
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Mus musculus)
BDBM50159507
PNG
(CHEMBL3785703)
Show SMILES CN1c2ccccc2OC[C@H](NC(=O)c2cc(Cc3ccccc3)on2)C1=O
Show InChI InChI=1S/C21H19N3O4/c1-24-18-9-5-6-10-19(18)27-13-17(21(24)26)22-20(25)16-12-15(28-23-16)11-14-7-3-2-4-8-14/h2-10,12,17H,11,13H2,1H3,(H,22,25)/t17-/m0/s1
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n/an/a 3.20E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to mouse RIP1 (1 to 378 residues) preincubated for 10 mins measured after 20 mins by fluorescence polarization assay


J Med Chem 59: 2163-78 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01898
BindingDB Entry DOI: 10.7270/Q26H4K97
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Mus musculus)
BDBM50159507
PNG
(CHEMBL3785703)
Show SMILES CN1c2ccccc2OC[C@H](NC(=O)c2cc(Cc3ccccc3)on2)C1=O
Show InChI InChI=1S/C21H19N3O4/c1-24-18-9-5-6-10-19(18)27-13-17(21(24)26)22-20(25)16-12-15(28-23-16)11-14-7-3-2-4-8-14/h2-10,12,17H,11,13H2,1H3,(H,22,25)/t17-/m0/s1
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n/an/a 3.20E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of mouse RIP1 in mouse L929 cells assessed as inhibition of TNF/zVAD.fmk induced necroptosis by Cell titer-Glo luminescence assay


J Med Chem 59: 2163-78 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01898
BindingDB Entry DOI: 10.7270/Q26H4K97
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Mus musculus)
BDBM50159508
PNG
(CHEMBL3786078)
Show SMILES CN1c2ccccc2NC[C@H](NC(=O)c2cc(Cc3ccccc3)on2)C1=O
Show InChI InChI=1S/C21H20N4O3/c1-25-19-10-6-5-9-16(19)22-13-18(21(25)27)23-20(26)17-12-15(28-24-17)11-14-7-3-2-4-8-14/h2-10,12,18,22H,11,13H2,1H3,(H,23,26)/t18-/m0/s1
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n/an/a 3.20E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of mouse WT RIP1 transfected in HEK293T cells assessed as reduction in S166 phosphorylation by ELISA


J Med Chem 59: 2163-78 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01898
BindingDB Entry DOI: 10.7270/Q26H4K97
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50122750
PNG
(CHEMBL3623143)
Show SMILES CNC(=O)c1ccc(cc1OC1CCN(C1)C(=O)c1ccc(Br)s1)-c1ccccc1NS(C)(=O)=O
Show InChI InChI=1S/C24H24BrN3O5S2/c1-26-23(29)18-8-7-15(17-5-3-4-6-19(17)27-35(2,31)32)13-20(18)33-16-11-12-28(14-16)24(30)21-9-10-22(25)34-21/h3-10,13,16,27H,11-12,14H2,1-2H3,(H,26,29)
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n/an/a 3.90E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human BCATm after 10 mins by fluorescent assay


ACS Med Chem Lett 6: 919-24 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00179
BindingDB Entry DOI: 10.7270/Q2GB25T0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Receptor-interacting protein 1 (RIPK1)


(Homo sapiens (Human))
BDBM50159509
PNG
(CHEMBL3787216)
Show SMILES O=C(N[C@@H]1COc2ccccc2NC1=O)c1cc(Cc2ccccc2)on1
Show InChI InChI=1S/C20H17N3O4/c24-19(16-11-14(27-23-16)10-13-6-2-1-3-7-13)22-17-12-26-18-9-5-4-8-15(18)21-20(17)25/h1-9,11,17H,10,12H2,(H,21,25)(H,22,24)/t17-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to human RIP1 (1 to 375 residues) preincubated for 10 mins measured after 20 mins by fluorescence polarization assay


J Med Chem 59: 2163-78 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01898
BindingDB Entry DOI: 10.7270/Q26H4K97
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Mus musculus)
BDBM50159507
PNG
(CHEMBL3785703)
Show SMILES CN1c2ccccc2OC[C@H](NC(=O)c2cc(Cc3ccccc3)on2)C1=O
Show InChI InChI=1S/C21H19N3O4/c1-24-18-9-5-6-10-19(18)27-13-17(21(24)26)22-20(25)16-12-15(28-23-16)11-14-7-3-2-4-8-14/h2-10,12,17H,11,13H2,1H3,(H,22,25)/t17-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of mouse WT RIP1 transfected in HEK293T cells assessed as reduction in S166 phosphorylation by ELISA


J Med Chem 59: 2163-78 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01898
BindingDB Entry DOI: 10.7270/Q26H4K97
More data for this
Ligand-Target Pair
Receptor-interacting protein 1 (RIPK1)


(Homo sapiens (Human))
BDBM50159509
PNG
(CHEMBL3787216)
Show SMILES O=C(N[C@@H]1COc2ccccc2NC1=O)c1cc(Cc2ccccc2)on1
Show InChI InChI=1S/C20H17N3O4/c24-19(16-11-14(27-23-16)10-13-6-2-1-3-7-13)22-17-12-26-18-9-5-4-8-15(18)21-20(17)25/h1-9,11,17H,10,12H2,(H,21,25)(H,22,24)/t17-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to human RIP1 (1 to 375 residues) preincubated for 10 mins measured after 20 mins by fluorescence polarization assay


J Med Chem 59: 2163-78 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01898
BindingDB Entry DOI: 10.7270/Q26H4K97
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50122747
PNG
(CHEMBL3623146)
Show SMILES CNC(=O)c1ccc(cc1O[C@@H]1CCN(C1)C(=O)c1ccc(s1)C#N)-c1ccccc1NS(C)(=O)=O
Show InChI InChI=1S/C25H24N4O5S2/c1-27-24(30)20-9-7-16(19-5-3-4-6-21(19)28-36(2,32)33)13-22(20)34-17-11-12-29(15-17)25(31)23-10-8-18(14-26)35-23/h3-10,13,17,28H,11-12,15H2,1-2H3,(H,27,30)/t17-/m1/s1
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n/an/a 1.51E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human BCATm after 10 mins by fluorescent assay


ACS Med Chem Lett 6: 919-24 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00179
BindingDB Entry DOI: 10.7270/Q2GB25T0
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50122746
PNG
(CHEMBL3623147)
Show SMILES CNC(=O)c1ccc(cc1O[C@@H]1CCN(C1)C(=O)c1ccc(Br)s1)-c1ccccc1C
Show InChI InChI=1S/C24H23BrN2O3S/c1-15-5-3-4-6-18(15)16-7-8-19(23(28)26-2)20(13-16)30-17-11-12-27(14-17)24(29)21-9-10-22(25)31-21/h3-10,13,17H,11-12,14H2,1-2H3,(H,26,28)/t17-/m1/s1
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n/an/a 6.46E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human BCATm after 10 mins by fluorescent assay


ACS Med Chem Lett 6: 919-24 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00179
BindingDB Entry DOI: 10.7270/Q2GB25T0
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50122752
PNG
(CHEMBL3623142)
Show SMILES CNC(=O)c1ccc(cc1OC1CCN(C1)C(=O)c1ccc(Br)s1)-c1cccc(c1)C(O)=O
Show InChI InChI=1S/C24H21BrN2O5S/c1-26-22(28)18-6-5-15(14-3-2-4-16(11-14)24(30)31)12-19(18)32-17-9-10-27(13-17)23(29)20-7-8-21(25)33-20/h2-8,11-12,17H,9-10,13H2,1H3,(H,26,28)(H,30,31)
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n/an/a 7.41E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human BCATm after 10 mins by fluorescent assay


ACS Med Chem Lett 6: 919-24 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00179
BindingDB Entry DOI: 10.7270/Q2GB25T0
More data for this
Ligand-Target Pair
Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific)


(Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22...)
BDBM50533425
PNG
(CHEMBL4576855)
Show SMILES CC(C)Oc1ccc(CN(CCC(N)=O)C(=O)c2cnn(Cc3ccccc3)c2-c2ccc(C)cc2)cc1
Show InChI InChI=1S/C31H34N4O3/c1-22(2)38-27-15-11-25(12-16-27)20-34(18-17-29(32)36)31(37)28-19-33-35(21-24-7-5-4-6-8-24)30(28)26-13-9-23(3)10-14-26/h4-16,19,22H,17-18,20-21H2,1-3H3,(H2,32,36)
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of hexa-histidine tagged Pseudomonas aeruginosa UppS expressed in Escherichia coli assessed as reduction in IPP condensation to growing pr...


J Med Chem 59: 7299-304 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00746
More data for this
Ligand-Target Pair
Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific)


(Acinetobacter baumannii)
BDBM50533424
PNG
(CHEMBL4574148)
Show SMILES CC(C)Oc1ccc(CN(CCC(N)=O)C(=O)c2cnn(Cc3ccccc3)c2-c2ccc3sccc3c2)cc1
Show InChI InChI=1S/C32H32N4O3S/c1-22(2)39-27-11-8-24(9-12-27)20-35(16-14-30(33)37)32(38)28-19-34-36(21-23-6-4-3-5-7-23)31(28)26-10-13-29-25(18-26)15-17-40-29/h3-13,15,17-19,22H,14,16,20-21H2,1-2H3,(H2,33,37)
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of hexa-histidine tagged Acinetobacter baumannii UppS expressed in Escherichia coli assessed as reduction in IPP condensation to growing p...


J Med Chem 59: 7299-304 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00746
More data for this
Ligand-Target Pair
Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific)


(Acinetobacter baumannii)
BDBM50533425
PNG
(CHEMBL4576855)
Show SMILES CC(C)Oc1ccc(CN(CCC(N)=O)C(=O)c2cnn(Cc3ccccc3)c2-c2ccc(C)cc2)cc1
Show InChI InChI=1S/C31H34N4O3/c1-22(2)38-27-15-11-25(12-16-27)20-34(18-17-29(32)36)31(37)28-19-33-35(21-24-7-5-4-6-8-24)30(28)26-13-9-23(3)10-14-26/h4-16,19,22H,17-18,20-21H2,1-3H3,(H2,32,36)
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of hexa-histidine tagged Acinetobacter baumannii UppS expressed in Escherichia coli assessed as reduction in IPP condensation to growing p...


J Med Chem 59: 7299-304 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00746
More data for this
Ligand-Target Pair
Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific)


(Klebsiella pneumoniae)
BDBM50533425
PNG
(CHEMBL4576855)
Show SMILES CC(C)Oc1ccc(CN(CCC(N)=O)C(=O)c2cnn(Cc3ccccc3)c2-c2ccc(C)cc2)cc1
Show InChI InChI=1S/C31H34N4O3/c1-22(2)38-27-15-11-25(12-16-27)20-34(18-17-29(32)36)31(37)28-19-33-35(21-24-7-5-4-6-8-24)30(28)26-13-9-23(3)10-14-26/h4-16,19,22H,17-18,20-21H2,1-3H3,(H2,32,36)
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of hexa-histidine tagged Klebsiella pneumoniae UppS expressed in Escherichia coli assessed as reduction in IPP condensation to growing pre...


J Med Chem 59: 7299-304 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00746
More data for this
Ligand-Target Pair
Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific)


(Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22...)
BDBM50533424
PNG
(CHEMBL4574148)
Show SMILES CC(C)Oc1ccc(CN(CCC(N)=O)C(=O)c2cnn(Cc3ccccc3)c2-c2ccc3sccc3c2)cc1
Show InChI InChI=1S/C32H32N4O3S/c1-22(2)39-27-11-8-24(9-12-27)20-35(16-14-30(33)37)32(38)28-19-34-36(21-23-6-4-3-5-7-23)31(28)26-10-13-29-25(18-26)15-17-40-29/h3-13,15,17-19,22H,14,16,20-21H2,1-2H3,(H2,33,37)
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of hexa-histidine tagged Pseudomonas aeruginosa UppS expressed in Escherichia coli assessed as reduction in IPP condensation to growing pr...


J Med Chem 59: 7299-304 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00746
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50122754
PNG
(CHEMBL3623140)
Show SMILES CNC(=O)c1ccc(cc1OC1CCN(C1)C(=O)c1cc(Br)ccc1NC(=O)OC(C)(C)C)-c1cccc(c1)C(O)=O
Show InChI InChI=1S/C31H32BrN3O7/c1-31(2,3)42-30(40)34-25-11-9-21(32)16-24(25)28(37)35-13-12-22(17-35)41-26-15-19(8-10-23(26)27(36)33-4)18-6-5-7-20(14-18)29(38)39/h5-11,14-16,22H,12-13,17H2,1-4H3,(H,33,36)(H,34,40)(H,38,39)
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human BCATm after 10 mins by fluorescent assay


ACS Med Chem Lett 6: 919-24 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00179
BindingDB Entry DOI: 10.7270/Q2GB25T0
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50122753
PNG
(CHEMBL3623141)
Show SMILES CNC(=O)c1ccc(cc1OC1CCN(C1)C(=O)c1cc(Br)ccc1N)-c1cccc(c1)C(O)=O
Show InChI InChI=1S/C26H24BrN3O5/c1-29-24(31)20-7-5-16(15-3-2-4-17(11-15)26(33)34)12-23(20)35-19-9-10-30(14-19)25(32)21-13-18(27)6-8-22(21)28/h2-8,11-13,19H,9-10,14,28H2,1H3,(H,29,31)(H,33,34)
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human BCATm after 10 mins by fluorescent assay


ACS Med Chem Lett 6: 919-24 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00179
BindingDB Entry DOI: 10.7270/Q2GB25T0
More data for this
Ligand-Target Pair
Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific)


(Klebsiella pneumoniae)
BDBM50533424
PNG
(CHEMBL4574148)
Show SMILES CC(C)Oc1ccc(CN(CCC(N)=O)C(=O)c2cnn(Cc3ccccc3)c2-c2ccc3sccc3c2)cc1
Show InChI InChI=1S/C32H32N4O3S/c1-22(2)39-27-11-8-24(9-12-27)20-35(16-14-30(33)37)32(38)28-19-34-36(21-23-6-4-3-5-7-23)31(28)26-10-13-29-25(18-26)15-17-40-29/h3-13,15,17-19,22H,14,16,20-21H2,1-2H3,(H2,33,37)
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of hexa-histidine tagged Klebsiella pneumoniae UppS expressed in Escherichia coli assessed as reduction in IPP condensation to growing pre...


J Med Chem 59: 7299-304 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00746
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50122744
PNG
(CHEMBL3623149)
Show SMILES CNC(=O)c1ccccc1OC1CCN(C1)C(=O)c1ccc(Br)s1
Show InChI InChI=1S/C17H17BrN2O3S/c1-19-16(21)12-4-2-3-5-13(12)23-11-8-9-20(10-11)17(22)14-6-7-15(18)24-14/h2-7,11H,8-10H2,1H3,(H,19,21)
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human BCATm after 10 mins by fluorescent assay


ACS Med Chem Lett 6: 919-24 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00179
BindingDB Entry DOI: 10.7270/Q2GB25T0
More data for this
Ligand-Target Pair
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