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PubMed code 27774121

Compile data set for download or QSAR
Found 6 hits of Enzyme Inhibition Constant Data   
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
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens (Human))		BDBM239101
PNG
(US10195181, Example 2.2 | US9403810, 2.2)
Show SMILES Cc1c(noc1C1=CCC(C)(C)CC1)C(=O)Nc1c(C)n(C)n(C2CCCCC2)c1=O |t:7|
Show InChI InChI=1S/C24H34N4O3/c1-15-19(26-31-21(15)17-11-13-24(3,4)14-12-17)22(29)25-20-16(2)27(5)28(23(20)30)18-9-7-6-8-10-18/h11,18H,6-10,12-14H2,1-5H3,(H,25,29)
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PubMed
n/an/a 0.900n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal Prolabel-tagged human Smurf-1 HECT domain expressed in HEK293 cells assessed as accumulation of Smurf-1 protein using chemil...

ACS Med Chem Lett 7: 878-880 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00326
BindingDB Entry DOI: 10.7270/Q2CF9S2B
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens (Human))		BDBM50193010
PNG
(CHEMBL3949800)
Show SMILES CC1CCC(OC1)c1onc(C(O)=Nc2c(C)n(C)n(C3CCCCC3)c2=O)c1C
Show InChI InChI=1S/C22H32N4O4/c1-13-10-11-17(29-12-13)20-14(2)18(24-30-20)21(27)23-19-15(3)25(4)26(22(19)28)16-8-6-5-7-9-16/h13,16-17H,5-12H2,1-4H3,(H,23,27)
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Article
PubMed
n/an/a 1.40n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal Prolabel-tagged human Smurf-1 HECT domain expressed in HEK293 cells assessed as accumulation of Smurf-1 protein using chemil...

ACS Med Chem Lett 7: 878-880 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00326
BindingDB Entry DOI: 10.7270/Q2CF9S2B
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens (Human))		BDBM239094
PNG
(US10195181, Example 1.3 | US9403810, 1.3)
Show SMILES CCC1CCC(=CC1)c1onc(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)c1C |c:5|
Show InChI InChI=1S/C24H34N4O3/c1-5-17-11-13-18(14-12-17)22-15(2)20(26-31-22)23(29)25-21-16(3)27(4)28(24(21)30)19-9-7-6-8-10-19/h13,17,19H,5-12,14H2,1-4H3,(H,25,29)
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n/an/a 1.80n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal Prolabel-tagged human Smurf-1 HECT domain expressed in HEK293 cells assessed as accumulation of Smurf-1 protein using chemil...

ACS Med Chem Lett 7: 878-880 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00326
BindingDB Entry DOI: 10.7270/Q2CF9S2B
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens (Human))		BDBM50193011
PNG
(CHEMBL3945602)
Show SMILES CC(C)C1CCC(=CC1)c1onc(C(O)=Nc2c(C)n(C)n(C3CCCCC3)c2=O)c1C |c:6|
Show InChI InChI=1S/C25H36N4O3/c1-15(2)18-11-13-19(14-12-18)23-16(3)21(27-32-23)24(30)26-22-17(4)28(5)29(25(22)31)20-9-7-6-8-10-20/h13,15,18,20H,6-12,14H2,1-5H3,(H,26,30)
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n/an/a 2.80n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal Prolabel-tagged human Smurf-1 HECT domain expressed in HEK293 cells assessed as accumulation of Smurf-1 protein using chemil...

ACS Med Chem Lett 7: 878-880 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00326
BindingDB Entry DOI: 10.7270/Q2CF9S2B
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens (Human))		BDBM239105
PNG
(US10195181, Example 6 | US9403810, 6)
Show SMILES Cc1c(onc1C(=O)Nc1c(C)n(C)n(C2CCCCC2)c1=O)C1CCC(C)(C)CC1
Show InChI InChI=1S/C24H36N4O3/c1-15-19(26-31-21(15)17-11-13-24(3,4)14-12-17)22(29)25-20-16(2)27(5)28(23(20)30)18-9-7-6-8-10-18/h17-18H,6-14H2,1-5H3,(H,25,29)
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Article
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n/an/a 5.70n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal Prolabel-tagged human Smurf-1 HECT domain expressed in HEK293 cells assessed as accumulation of Smurf-1 protein using chemil...

ACS Med Chem Lett 7: 878-880 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00326
BindingDB Entry DOI: 10.7270/Q2CF9S2B
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens (Human))		BDBM239114
PNG
(US9403810, 14)
Show SMILES COC1CC(OC(C1)C(C)(C)C)c1onc(C(=O)Nc2c(C)n(C)n(C3CCC3)c2=O)c1C
Show InChI InChI=1S/C24H36N4O5/c1-13-19(22(29)25-20-14(2)27(6)28(23(20)30)15-9-8-10-15)26-33-21(13)17-11-16(31-7)12-18(32-17)24(3,4)5/h15-18H,8-12H2,1-7H3,(H,25,29)
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UniProtKB/SwissProt

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UniChem
Article
PubMed
n/an/a 2.50E+3n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal Prolabel-tagged human Smurf-1 HECT domain expressed in HEK293 cells assessed as accumulation of Smurf-1 protein using chemil...

ACS Med Chem Lett 7: 878-880 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00326
BindingDB Entry DOI: 10.7270/Q2CF9S2B
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%