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Compile Data Set for Download or QSAR

Found 329 hits with Last Name = 'wertz' and Initial = 'i'   
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
Estrogen receptor


(Homo sapiens (Human))
BDBM50572808
PNG
(Gdc-9545 | Giredestrant | RO-7197597 | RO7197597)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)CO)c1c(F)cc(NC2CN(CCCF)C2)cc1F |r|
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TBA

Assay Description
Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00847
BindingDB Entry DOI: 10.7270/Q20R9T67
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50572809
PNG
(CHEMBL4866043)
Show SMILES C[C@@H]1Cc2c([nH]c3ccc(F)cc23)[C@H](N1CC(F)(F)CO)c1c(F)cc(NC2CN(CCCF)C2)cc1F |r|
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TBA

Assay Description
Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00847
BindingDB Entry DOI: 10.7270/Q20R9T67
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50572829
PNG
(CHEMBL4856969)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)CO)c1c(F)cc(NC2CN(CCCO)C2)cc1F |r|
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n/an/a 0.0700n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00847
BindingDB Entry DOI: 10.7270/Q20R9T67
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50572825
PNG
(CHEMBL4856892)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)CO)c1c(F)cc(OC2CN(CCCO)C2)cc1F |r|
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TBA

Assay Description
Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00847
BindingDB Entry DOI: 10.7270/Q20R9T67
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50572826
PNG
(CHEMBL4869698)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)CO)c1c(F)cc(NC2CN(CCC(F)F)C2)cc1F |r|
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TBA

Assay Description
Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00847
BindingDB Entry DOI: 10.7270/Q20R9T67
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50572832
PNG
(CHEMBL4845726)
Show SMILES C[C@@H]1Cc2c([nH]c3cc(F)ccc23)[C@H](N1CC(F)(F)CO)c1c(F)cc(NC2CN(CCCF)C2)cc1F |r|
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TBA

Assay Description
Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00847
BindingDB Entry DOI: 10.7270/Q20R9T67
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50572828
PNG
(CHEMBL4864829)
Show SMILES CCCN1CC(C1)Nc1cc(F)c([C@H]2N(CC(F)(F)CO)[C@H](C)Cc3c2[nH]c2ccccc32)c(F)c1 |r|
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TBA

Assay Description
Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00847
BindingDB Entry DOI: 10.7270/Q20R9T67
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM368199
PNG
((S)-2-(4-(2-(3-(fluoromethyl)azetidin-1-yl)ethoxy)...)
Show SMILES CC1=C([C@@H](Oc2ccc(O)cc12)c1ccc(OCCN2CC(CF)C2)cc1)c1cccc(O)c1 |r,t:1|
Show InChI InChI=1S/C28H28FNO4/c1-18-25-14-23(32)7-10-26(25)34-28(27(18)21-3-2-4-22(31)13-21)20-5-8-24(9-6-20)33-12-11-30-16-19(15-29)17-30/h2-10,13-14,19,28,31-32H,11-12,15-17H2,1H3/t28-/m0/s1
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TBA

Assay Description
Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00847
BindingDB Entry DOI: 10.7270/Q20R9T67
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50572821
PNG
(CHEMBL4871161)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)CO)c1c(F)cc(OCCN2CC(CF)C2)cc1F |r|
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TBA

Assay Description
Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00847
BindingDB Entry DOI: 10.7270/Q20R9T67
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50572824
PNG
(CHEMBL4857736)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)CO)c1c(F)cc(OC2CN(CCCF)C2)cc1F |r|
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TBA

Assay Description
Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00847
BindingDB Entry DOI: 10.7270/Q20R9T67
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50542086
PNG
(CHEMBL4649161)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(OC2CN(CCCF)C2)cc1F |r|
Show InChI InChI=1S/C28H33F4N3O/c1-17-11-21-20-7-4-5-8-24(20)33-26(21)27(35(17)16-28(2,3)32)25-22(30)12-18(13-23(25)31)36-19-14-34(15-19)10-6-9-29/h4-5,7-8,12-13,17,19,27,33H,6,9-11,14-16H2,1-3H3/t17-,27-/m1/s1
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TBA

Assay Description
Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00847
BindingDB Entry DOI: 10.7270/Q20R9T67
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50572831
PNG
(CHEMBL4877338)
Show SMILES C[C@@H]1Cc2c([nH]c3cccc(F)c23)[C@H](N1CC(F)(F)CO)c1c(F)cc(NC2CN(CCCF)C2)cc1F |r|
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n/an/a 0.150n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00847
BindingDB Entry DOI: 10.7270/Q20R9T67
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50572823
PNG
(CHEMBL4860671)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)CO)c1c(F)cc(NC(=O)CN2CC(CF)C2)cc1F |r|
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n/an/a 0.160n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00847
BindingDB Entry DOI: 10.7270/Q20R9T67
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50572834
PNG
(CHEMBL4853118)
Show SMILES COCC(F)(F)CN1[C@H](C)Cc2c([nH]c3ccccc23)[C@H]1c1c(F)cc(NC2CN(CCCF)C2)cc1F |r|
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TBA

Assay Description
Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00847
BindingDB Entry DOI: 10.7270/Q20R9T67
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM299111
PNG
(US10125135, Example 1)
Show SMILES C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@H](N1CC(C)(C)F)c1c(F)cc(OCCN2CC(CF)C2)cc1F |r|
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TBA

Assay Description
Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00847
BindingDB Entry DOI: 10.7270/Q20R9T67
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50572822
PNG
(CHEMBL4866232)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)CO)c1c(F)cc(NCCN2CC(CF)C2)cc1F |r|
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TBA

Assay Description
Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00847
BindingDB Entry DOI: 10.7270/Q20R9T67
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50238741
PNG
(CHEBI:31638 | Faslodex | Fulvestrant | ICI-182780 ...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@@]21[H]
Show InChI InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1
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n/an/a 0.25n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00847
BindingDB Entry DOI: 10.7270/Q20R9T67
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50572833
PNG
(CHEMBL4873860)
Show SMILES C[C@@H]1Cc2c([nH]c3c(F)cccc23)[C@H](N1CC(F)(F)CO)c1c(F)cc(NC2CN(CCCF)C2)cc1F |r|
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TBA

Assay Description
Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00847
BindingDB Entry DOI: 10.7270/Q20R9T67
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50572827
PNG
(CHEMBL4871601)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)CO)c1c(F)cc(NC2CN(CC(CF)CF)C2)cc1F |r|
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n/an/a 0.290n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00847
BindingDB Entry DOI: 10.7270/Q20R9T67
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50572815
PNG
(CHEMBL4847707)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)F)c1c(F)cc(OCCN2CC(CF)C2)cc1F |r|
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n/an/a 0.300n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00847
BindingDB Entry DOI: 10.7270/Q20R9T67
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50572820
PNG
(CHEMBL4850919)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1C[C@](C)(F)C#N)c1c(F)cc(OCCN2CC(CF)C2)cc1F |r|
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TBA

Assay Description
Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00847
BindingDB Entry DOI: 10.7270/Q20R9T67
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50572817
PNG
(CHEMBL4854930)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1C[C@@](C)(F)CO)c1c(F)cc(OCCN2CC(CF)C2)cc1F |r|
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TBA

Assay Description
Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00847
BindingDB Entry DOI: 10.7270/Q20R9T67
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50572814
PNG
(CHEMBL4867106)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC1(C)COC1)c1c(F)cc(OCCN2CC(CF)C2)cc1F |r|
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n/an/a 0.5n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00847
BindingDB Entry DOI: 10.7270/Q20R9T67
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50503111
PNG
(CHEMBL4528514 | US11672785, Goodacre Compound 102 ...)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(OCCN2CC(CF)C2)cc1F |r|
Show InChI InChI=1S/C28H33F4N3O/c1-17-10-21-20-6-4-5-7-24(20)33-26(21)27(35(17)16-28(2,3)32)25-22(30)11-19(12-23(25)31)36-9-8-34-14-18(13-29)15-34/h4-7,11-12,17-18,27,33H,8-10,13-16H2,1-3H3/t17-,27-/m1/s1
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n/an/a 0.530n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00847
BindingDB Entry DOI: 10.7270/Q20R9T67
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50572836
PNG
(CHEMBL4877406)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)CO)c1ccc(NC2CN(CCCF)C2)cc1 |r|
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n/an/a 0.600n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00847
BindingDB Entry DOI: 10.7270/Q20R9T67
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50572812
PNG
(CHEMBL4852984)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1ccc(OCCN2CC(CF)C2)nc1 |r|
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n/an/a 0.700n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00847
BindingDB Entry DOI: 10.7270/Q20R9T67
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50572816
PNG
(CHEMBL4858543)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)F)c1c(F)cc(OCCN2CC(CF)C2)cc1F |r|
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n/an/a 0.800n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00847
BindingDB Entry DOI: 10.7270/Q20R9T67
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50572818
PNG
(CHEMBL4847664)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1C[C@](C)(F)CO)c1c(F)cc(OCCN2CC(CF)C2)cc1F |r|
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TBA

Assay Description
Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00847
BindingDB Entry DOI: 10.7270/Q20R9T67
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50572830
PNG
(CHEMBL4864337)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)CO)c1c(F)cc(\C=C\C(O)=O)cc1F |r|
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TBA

Assay Description
Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00847
BindingDB Entry DOI: 10.7270/Q20R9T67
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50572835
PNG
(CHEMBL4865515)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)CO)c1ccc(NC2CN(CCCF)C2)cc1F |r|
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TBA

Assay Description
Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00847
BindingDB Entry DOI: 10.7270/Q20R9T67
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM20608
PNG
(4-Hydroxytamoxifen | 4-Hydroxytamoxifen (9) | 4-[(...)
Show SMILES CC\C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-
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TBA

Assay Description
Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00847
BindingDB Entry DOI: 10.7270/Q20R9T67
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50572819
PNG
(CHEMBL4864628)
Show SMILES C[C@@H](N1[C@H](C)Cc2c([nH]c3ccccc23)[C@H]1c1c(F)cc(OCCN2CC(CF)C2)cc1F)C(O)=O |r|
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TBA

Assay Description
Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00847
BindingDB Entry DOI: 10.7270/Q20R9T67
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50572810
PNG
(CHEMBL4854999)
Show SMILES C[C@@H]1Cc2c([nH]c3cccnc23)[C@H](N1CC(C)(C)F)c1c(F)cc(OCCN2CC(CF)C2)cc1F |r|
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TBA

Assay Description
Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00847
BindingDB Entry DOI: 10.7270/Q20R9T67
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50090462
PNG
(CHEMBL3581693 | US20240043442, Example GDC-0810)
Show SMILES CC\C(=C(\c1ccc(\C=C\C(O)=O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl
Show InChI InChI=1S/C26H20ClFN2O2/c1-2-21(22-10-9-20(28)14-23(22)27)26(18-8-11-24-19(13-18)15-29-30-24)17-6-3-16(4-7-17)5-12-25(31)32/h3-15H,2H2,1H3,(H,29,30)(H,31,32)/b12-5+,26-21+
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TBA

Assay Description
Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00847
BindingDB Entry DOI: 10.7270/Q20R9T67
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50572813
PNG
(CHEMBL4862431)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC1(F)COC1)c1c(F)cc(OCCN2CC(CF)C2)cc1F |r|
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TBA

Assay Description
Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00847
BindingDB Entry DOI: 10.7270/Q20R9T67
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50572811
PNG
(CHEMBL4869612)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1ncc(OCCN2CC(CF)C2)cc1F |r|
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TBA

Assay Description
Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00847
BindingDB Entry DOI: 10.7270/Q20R9T67
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM20607
PNG
((2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethy...)
Show SMILES CC\C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-
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TBA

Assay Description
Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00847
BindingDB Entry DOI: 10.7270/Q20R9T67
More data for this
Ligand-Target Pair
Ubiquitin carboxyl-terminal hydrolase 7


(Homo sapiens (Human))
BDBM462615
PNG
(US10766903, Example 227)
Show SMILES CC1(CC1)C(=O)N1CCC(O)(Cn2cnc3n(c(Cl)cc3c2=O)-c2cccc(c2)-n2cc(F)cn2)CC1
Show InChI InChI=1S/C26H26ClFN6O3/c1-25(5-6-25)24(36)31-9-7-26(37,8-10-31)15-32-16-29-22-20(23(32)35)12-21(27)34(22)19-4-2-3-18(11-19)33-14-17(28)13-30-33/h2-4,11-14,16,37H,5-10,15H2,1H3
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ALMAC DISCOVERY LIMITED

US Patent


Assay Description
USP7 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide ubiquitin-Lys-TAMRA substrate (U-558, Boston B...


US Patent US10766903 (2020)


BindingDB Entry DOI: 10.7270/Q2FR00P6
More data for this
Ligand-Target Pair
Ubiquitin carboxyl-terminal hydrolase 7


(Homo sapiens (Human))
BDBM462616
PNG
(US10766903, Example 228)
Show SMILES OC1(Cn2cnc3n(c(Cl)cc3c2=O)-c2ccc(Cl)cc2)CCN(CC1)C(=O)c1cnc(o1)C1CC1
Show InChI InChI=1S/C25H23Cl2N5O4/c26-16-3-5-17(6-4-16)32-20(27)11-18-21(32)29-14-31(23(18)33)13-25(35)7-9-30(10-8-25)24(34)19-12-28-22(36-19)15-1-2-15/h3-6,11-12,14-15,35H,1-2,7-10,13H2
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ALMAC DISCOVERY LIMITED

US Patent


Assay Description
USP7 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide ubiquitin-Lys-TAMRA substrate (U-558, Boston B...


US Patent US10766903 (2020)


BindingDB Entry DOI: 10.7270/Q2FR00P6
More data for this
Ligand-Target Pair
Ubiquitin carboxyl-terminal hydrolase 7


(Homo sapiens (Human))
BDBM462620
PNG
(US10766903, Example 232)
Show SMILES Cn1cc(cn1)-c1cc(ccc1F)-n1c(Cl)cc2c1ncn(CC1(O)CCN(CC1)C(=O)c1cnc(o1)C1CC1)c2=O
Show InChI InChI=1S/C29H27ClFN7O4/c1-35-14-18(12-34-35)20-10-19(4-5-22(20)31)38-24(30)11-21-25(38)33-16-37(27(21)39)15-29(41)6-8-36(9-7-29)28(40)23-13-32-26(42-23)17-2-3-17/h4-5,10-14,16-17,41H,2-3,6-9,15H2,1H3
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ALMAC DISCOVERY LIMITED

US Patent


Assay Description
USP7 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide ubiquitin-Lys-TAMRA substrate (U-558, Boston B...


US Patent US10766903 (2020)


BindingDB Entry DOI: 10.7270/Q2FR00P6
More data for this
Ligand-Target Pair
Ubiquitin carboxyl-terminal hydrolase 7


(Homo sapiens (Human))
BDBM462621
PNG
(US10766903, Example 233)
Show SMILES Cn1cc(cn1)-c1cc(ccc1F)-n1c(Cl)cc2c1ncn(CC1(O)CCN(CC1)C(=O)C1(C)CC1)c2=O
Show InChI InChI=1S/C27H28ClFN6O3/c1-26(5-6-26)25(37)33-9-7-27(38,8-10-33)15-34-16-30-23-20(24(34)36)12-22(28)35(23)18-3-4-21(29)19(11-18)17-13-31-32(2)14-17/h3-4,11-14,16,38H,5-10,15H2,1-2H3
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ALMAC DISCOVERY LIMITED

US Patent


Assay Description
USP7 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide ubiquitin-Lys-TAMRA substrate (U-558, Boston B...


US Patent US10766903 (2020)


BindingDB Entry DOI: 10.7270/Q2FR00P6
More data for this
Ligand-Target Pair
Ubiquitin carboxyl-terminal hydrolase 7


(Homo sapiens (Human))
BDBM462622
PNG
(US10766903, Example 234)
Show SMILES CC1(CC1)C(=O)N1CCC(O)(Cn2cnc3n(c(cc3c2=O)C#N)-c2ccccc2)CC1
Show InChI InChI=1S/C24H25N5O3/c1-23(7-8-23)22(31)27-11-9-24(32,10-12-27)15-28-16-26-20-19(21(28)30)13-18(14-25)29(20)17-5-3-2-4-6-17/h2-6,13,16,32H,7-12,15H2,1H3
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ALMAC DISCOVERY LIMITED

US Patent


Assay Description
USP7 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide ubiquitin-Lys-TAMRA substrate (U-558, Boston B...


US Patent US10766903 (2020)


BindingDB Entry DOI: 10.7270/Q2FR00P6
More data for this
Ligand-Target Pair
Ubiquitin carboxyl-terminal hydrolase 7


(Homo sapiens (Human))
BDBM462590
PNG
(US10766903, Example 202 | US10766903, Example 235)
Show SMILES CC1(CC1)C(=O)N1CCC(O)(Cn2cnc3n(c(Cl)cc3c2=O)-c2ccc3OCOc3c2)CC1
Show InChI InChI=1S/C24H25ClN4O5/c1-23(4-5-23)22(31)27-8-6-24(32,7-9-27)12-28-13-26-20-16(21(28)30)11-19(25)29(20)15-2-3-17-18(10-15)34-14-33-17/h2-3,10-11,13,32H,4-9,12,14H2,1H3
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Assay Description
USP7 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide ubiquitin-Lys-TAMRA substrate (U-558, Boston B...


US Patent US10766903 (2020)


BindingDB Entry DOI: 10.7270/Q2FR00P6
More data for this
Ligand-Target Pair
Ubiquitin carboxyl-terminal hydrolase 7


(Homo sapiens (Human))
BDBM462624
PNG
(US10766903, Example 236)
Show SMILES OC1(Cn2cnc3n(c(Cl)cc3c2=O)-c2ccc3OCOc3c2)CCN(CC1)C(=O)c1cnc(o1)C1CC1
Show InChI InChI=1S/C26H24ClN5O6/c27-21-10-17-22(32(21)16-3-4-18-19(9-16)37-14-36-18)29-13-31(24(17)33)12-26(35)5-7-30(8-6-26)25(34)20-11-28-23(38-20)15-1-2-15/h3-4,9-11,13,15,35H,1-2,5-8,12,14H2
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ALMAC DISCOVERY LIMITED

US Patent


Assay Description
USP7 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide ubiquitin-Lys-TAMRA substrate (U-558, Boston B...


US Patent US10766903 (2020)


BindingDB Entry DOI: 10.7270/Q2FR00P6
More data for this
Ligand-Target Pair
Ubiquitin carboxyl-terminal hydrolase 7


(Homo sapiens (Human))
BDBM462627
PNG
(US10766903, Example 239)
Show SMILES COc1ccc(cc1OC)-n1c(Cl)cc2c1ncn(CC1(O)CCN(CC1)C(=O)C1(C)CC1)c2=O
Show InChI InChI=1S/C25H29ClN4O5/c1-24(6-7-24)23(32)28-10-8-25(33,9-11-28)14-29-15-27-21-17(22(29)31)13-20(26)30(21)16-4-5-18(34-2)19(12-16)35-3/h4-5,12-13,15,33H,6-11,14H2,1-3H3
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US Patent


Assay Description
USP7 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide ubiquitin-Lys-TAMRA substrate (U-558, Boston B...


US Patent US10766903 (2020)


BindingDB Entry DOI: 10.7270/Q2FR00P6
More data for this
Ligand-Target Pair
Ubiquitin carboxyl-terminal hydrolase 7


(Homo sapiens (Human))
BDBM462628
PNG
(US10766903, Example 240)
Show SMILES COc1ccc(cc1OC)-n1c(Cl)cc2c1ncn(CC1(O)CCN(CC1)C(=O)c1cnc(o1)C1CC1)c2=O
Show InChI InChI=1S/C27H28ClN5O6/c1-37-19-6-5-17(11-20(19)38-2)33-22(28)12-18-23(33)30-15-32(25(18)34)14-27(36)7-9-31(10-8-27)26(35)21-13-29-24(39-21)16-3-4-16/h5-6,11-13,15-16,36H,3-4,7-10,14H2,1-2H3
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ALMAC DISCOVERY LIMITED

US Patent


Assay Description
USP7 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide ubiquitin-Lys-TAMRA substrate (U-558, Boston B...


US Patent US10766903 (2020)


BindingDB Entry DOI: 10.7270/Q2FR00P6
More data for this
Ligand-Target Pair
Ubiquitin carboxyl-terminal hydrolase 7


(Homo sapiens (Human))
BDBM462629
PNG
(US10766903, Example 241)
Show SMILES CC1(CC1)C(=O)N1CCC(O)(Cn2cnc3n(c(Cl)cc3c2=O)-c2ccc(CN)cc2)CC1
Show InChI InChI=1S/C24H28ClN5O3/c1-23(6-7-23)22(32)28-10-8-24(33,9-11-28)14-29-15-27-20-18(21(29)31)12-19(25)30(20)17-4-2-16(13-26)3-5-17/h2-5,12,15,33H,6-11,13-14,26H2,1H3
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ALMAC DISCOVERY LIMITED

US Patent


Assay Description
USP7 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide ubiquitin-Lys-TAMRA substrate (U-558, Boston B...


US Patent US10766903 (2020)


BindingDB Entry DOI: 10.7270/Q2FR00P6
More data for this
Ligand-Target Pair
Ubiquitin carboxyl-terminal hydrolase 7


(Homo sapiens (Human))
BDBM462630
PNG
(US10766903, Example 242)
Show SMILES NCc1ccc(cc1)-n1c(Cl)cc2c1ncn(CC1(O)CCN(CC1)C(=O)c1cnc(o1)C1CC1)c2=O
Show InChI InChI=1S/C26H27ClN6O4/c27-21-11-19-22(33(21)18-5-1-16(12-28)2-6-18)30-15-32(24(19)34)14-26(36)7-9-31(10-8-26)25(35)20-13-29-23(37-20)17-3-4-17/h1-2,5-6,11,13,15,17,36H,3-4,7-10,12,14,28H2
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ALMAC DISCOVERY LIMITED

US Patent


Assay Description
USP7 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide ubiquitin-Lys-TAMRA substrate (U-558, Boston B...


US Patent US10766903 (2020)


BindingDB Entry DOI: 10.7270/Q2FR00P6
More data for this
Ligand-Target Pair
Ubiquitin carboxyl-terminal hydrolase 7


(Homo sapiens (Human))
BDBM50465198
PNG
(CHEMBL4279330 | US10766903, Example 98)
Show SMILES C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4cccc(c4)C#N)n(C)nc3c2=O)CC1)c1ccccc1 |r|
Show InChI InChI=1S/C29H30N6O3/c1-20(22-8-4-3-5-9-22)15-24(36)34-13-11-29(38,12-14-34)18-35-19-31-25-26(28(35)37)32-33(2)27(25)23-10-6-7-21(16-23)17-30/h3-10,16,19-20,38H,11-15,18H2,1-2H3/t20-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a<250n/an/an/an/an/an/a



ALMAC DISCOVERY LIMITED

US Patent


Assay Description
USP7 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide ubiquitin-Lys-TAMRA substrate (U-558, Boston B...


US Patent US10766903 (2020)


BindingDB Entry DOI: 10.7270/Q2FR00P6
More data for this
Ligand-Target Pair
Ubiquitin carboxyl-terminal hydrolase 7


(Homo sapiens (Human))
BDBM50465230
PNG
(CHEMBL4289604 | US10766903, Example 104)
Show SMILES C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4cccc(O)c4)n(C)nc3c2=O)CC1)c1ccccc1 |r|
Show InChI InChI=1S/C28H31N5O4/c1-19(20-7-4-3-5-8-20)15-23(35)32-13-11-28(37,12-14-32)17-33-18-29-24-25(27(33)36)30-31(2)26(24)21-9-6-10-22(34)16-21/h3-10,16,18-19,34,37H,11-15,17H2,1-2H3/t19-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a<250n/an/an/an/an/an/a



ALMAC DISCOVERY LIMITED

US Patent


Assay Description
USP7 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide ubiquitin-Lys-TAMRA substrate (U-558, Boston B...


US Patent US10766903 (2020)


BindingDB Entry DOI: 10.7270/Q2FR00P6
More data for this
Ligand-Target Pair
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