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Compile Data Set for Download or QSAR

Found 567 hits with Last Name = 'keefe' and Initial = 'ad'   
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
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50568221
PNG
(CHEMBL4854947)
Show SMILES CNC(=O)[C@@H](Cc1ccc(cc1)C#N)NC(=O)[C@@H](NC(=O)[C@]1(C)CO1)[C@@H](C)OC(C)(C)C |r|
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 1.25E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human N-terminal His-tagged BTK expressed in baculovirus infected in Sf9 cells assessed as inhibitory constant incubated fo...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116223
BindingDB Entry DOI: 10.7270/Q2M04964
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50568222
PNG
(CHEMBL4867490)
Show SMILES CNC(=O)[C@@H](Cc1ccc(cc1)C#N)NC(=O)[C@@H](NC(=O)[C@@H]1CO1)c1ccccc1 |r|
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 1.93E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human N-terminal His-tagged BTK expressed in baculovirus infected in Sf9 cells assessed as inhibitory constant incubated fo...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116223
BindingDB Entry DOI: 10.7270/Q2M04964
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM50568220
PNG
(CHEMBL4873655)
Show SMILES CNC(=O)[C@H]1Cc2c(CN1C(=O)C[C@@H](Cc1cccc(F)c1)NC(=O)C1CO1)[nH]c1ccccc21 |r|
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 9.27E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human N-terminal His-tagged BTK expressed in baculovirus infected in Sf9 cells assessed as inhibitory constant incubated fo...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116223
BindingDB Entry DOI: 10.7270/Q2M04964
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM225238
PNG
(BTK inhibitor, 3)
Show SMILES CNC(=O)[C@H]1Cc2c(CN1C(=O)c1occc1CNc1ccc3nccnc3c1)[nH]c1ccccc21 |r|
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n/an/a 0.550n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant wild type human N-terminal His6-tagged BTK expressed in baculovirus incubated for 20 mins by TR-FRET based competitive bind...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116223
BindingDB Entry DOI: 10.7270/Q2M04964
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM225238
PNG
(BTK inhibitor, 3)
Show SMILES CNC(=O)[C@H]1Cc2c(CN1C(=O)c1occc1CNc1ccc3nccnc3c1)[nH]c1ccccc21 |r|
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n/an/a 0.550n/an/an/an/an/a30



X-Chem Pharmaceuticals



Assay Description
The BTK time-resolved FRET-based competitive binding assay and cell-based BTK assays have been previously described.[Xu et al., J.Pharmacol. Exp. The...

Chembiochem 18: 864-871 (2017)


Article DOI: 10.1002/cbic.201600573
BindingDB Entry DOI: 10.7270/Q22J69Q5
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase Mer


(Homo sapiens (Human))		BDBM50563635
PNG
(CHEMBL4777640)
Show SMILES COc1cc2c(Nc3cnc(OCCCC4CCCC4)nc3)ncnc2cc1OCCCN1CCCCC1
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n/an/a 0.794n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of 6His/thrombin cleavage site-fused Avi-tagged dephosphorylated MER (unknown origin) (R528 to M999 residues) using Axltide (CKKSRGDYMTMQJ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01904
BindingDB Entry DOI: 10.7270/Q2XP78NC
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50559893
PNG
(CHEMBL4749356)
Show SMILES Fc1ccc(cc1)C(=O)N1CCC(CC1)C(=O)Nc1ccc(Sc2ccccc2Cl)cc1
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n/an/a 1n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of His-tagged human recombinant soluble epoxide hydrolase pre-incubated for 15 mins before Epoxy-fluor7 substrate addition and measured af...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00452
BindingDB Entry DOI: 10.7270/Q26H4N4T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Mer


(Homo sapiens (Human))		BDBM50172077
PNG
(CHEMBL3810063)
Show SMILES Cc1c(C(=O)Nc2ccc(Oc3ccnc4[nH]cc(-c5ccccc5)c34)c(F)c2)c(=O)n(-c2ccc(F)cc2)n1C
Show InChI InChI=1S/C31H23F2N5O3/c1-18-27(31(40)38(37(18)2)22-11-8-20(32)9-12-22)30(39)36-21-10-13-25(24(33)16-21)41-26-14-15-34-29-28(26)23(17-35-29)19-6-4-3-5-7-19/h3-17H,1-2H3,(H,34,35)(H,36,39)
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n/an/a 1.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of 6His/thrombin cleavage site-fused Avi-tagged dephosphorylated MER (unknown origin) (R528 to M999 residues) using Axltide (CKKSRGDYMTMQJ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01904
BindingDB Entry DOI: 10.7270/Q2XP78NC
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))		BDBM50574409
PNG
(CHEMBL4873534)
Show SMILES Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCn3cc(COCCOc4cccc5C(=O)N(C6CCC(=O)NC6=O)C(=O)c45)nn3)cc2)c2ccc(O)cc12
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n/an/a 1.60n/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to recombinant His-tagged ERalpha LBD (307 to 554 residue) (unknown origin) expressed in Escherichia coli preincubated for 15 mins f...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00127
BindingDB Entry DOI: 10.7270/Q26T0RG4
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM50540028
PNG
(CHEMBL4635769)
Show SMILES CN1CN(c2ccccc2)C2(CCN(CC2)C(=O)[C@H](NC(=O)c2cccc(C)c2F)C2CCCCC2)C1=O |r|
Show InChI InChI=1S/C30H37FN4O3/c1-21-10-9-15-24(25(21)31)27(36)32-26(22-11-5-3-6-12-22)28(37)34-18-16-30(17-19-34)29(38)33(2)20-35(30)23-13-7-4-8-14-23/h4,7-10,13-15,22,26H,3,5-6,11-12,16-20H2,1-2H3,(H,32,36)/t26-/m1/s1
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X-Chem, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-terminal FLAG-tagged human autotaxin expressed in Freestyle 293 cells using synthetic substrate FS-3 by fluorescence based assay

J Med Chem 63: 7840-7856 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00688
BindingDB Entry DOI: 10.7270/Q28D00T0
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM50540025
PNG
(CHEMBL4639517)
Show SMILES CNC(=O)CN1CN(c2ccccc2)C2(CCN(CC2)C(=O)[C@H](NC(=O)c2cccc(C)c2F)C2CCCCC2)C1=O |r|
Show InChI InChI=1S/C32H40FN5O4/c1-22-10-9-15-25(27(22)33)29(40)35-28(23-11-5-3-6-12-23)30(41)36-18-16-32(17-19-36)31(42)37(20-26(39)34-2)21-38(32)24-13-7-4-8-14-24/h4,7-10,13-15,23,28H,3,5-6,11-12,16-21H2,1-2H3,(H,34,39)(H,35,40)/t28-/m1/s1
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X-Chem, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-terminal FLAG-tagged human autotaxin expressed in Freestyle 293 cells using synthetic substrate FS-3 by fluorescence based assay

J Med Chem 63: 7840-7856 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00688
BindingDB Entry DOI: 10.7270/Q28D00T0
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM50540030
PNG
(CHEMBL4633392)
Show SMILES CC(C)[C@@H](NC(=O)c1cccc(C)c1)C(=O)N1CCC2(CC1)N(CN(C)C2=O)c1ccccc1 |r|
Show InChI InChI=1S/C27H34N4O3/c1-19(2)23(28-24(32)21-10-8-9-20(3)17-21)25(33)30-15-13-27(14-16-30)26(34)29(4)18-31(27)22-11-6-5-7-12-22/h5-12,17,19,23H,13-16,18H2,1-4H3,(H,28,32)/t23-/m1/s1
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X-Chem, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-terminal FLAG-tagged human autotaxin expressed in Freestyle 293 cells using synthetic substrate FS-3 by fluorescence based assay

J Med Chem 63: 7840-7856 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00688
BindingDB Entry DOI: 10.7270/Q28D00T0
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1


(Homo sapiens (Human))		BDBM50557619
PNG
(CHEMBL4796239)
Show SMILES CNC(=O)[C@@H](C)N(Cc1ccccc1OC(F)F)C(=O)c1c[nH]c(n1)C(=O)N1Cc2ccc(cc2C1)C(N)=O |r|
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n/an/a 2n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human full-length His-tagged TAK1-TAB1 fusion protein (437 to 504 residues) expressed in baculovirus expression system usin...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00547
BindingDB Entry DOI: 10.7270/Q20005S0
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))		BDBM50559894
PNG
(CHEMBL4793243)
Show SMILES O=C(NC1CCC2CCCC2C1)C1CCCN(C1)S(=O)(=O)c1cccs1
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n/an/a 2n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of His-tagged human recombinant soluble epoxide hydrolase pre-incubated for 15 mins before Epoxy-fluor7 substrate addition and measured af...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00452
BindingDB Entry DOI: 10.7270/Q26H4N4T
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50574409
PNG
(CHEMBL4873534)
Show SMILES Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCn3cc(COCCOc4cccc5C(=O)N(C6CCC(=O)NC6=O)C(=O)c45)nn3)cc2)c2ccc(O)cc12
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n/an/a 2.10n/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to ERalpha S463P mutant (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and meas...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00127
BindingDB Entry DOI: 10.7270/Q26T0RG4
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM50540029
PNG
(CHEMBL4648587)
Show SMILES CC(C)[C@@H](NC(=O)c1cccc(F)c1)C(=O)N1CCC2(CC1)N(CN(C)C2=O)c1ccccc1 |r|
Show InChI InChI=1S/C26H31FN4O3/c1-18(2)22(28-23(32)19-8-7-9-20(27)16-19)24(33)30-14-12-26(13-15-30)25(34)29(3)17-31(26)21-10-5-4-6-11-21/h4-11,16,18,22H,12-15,17H2,1-3H3,(H,28,32)/t22-/m1/s1
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n/an/a 2.20n/an/an/an/an/an/a



X-Chem, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-terminal FLAG-tagged human autotaxin expressed in Freestyle 293 cells using synthetic substrate FS-3 by fluorescence based assay

J Med Chem 63: 7840-7856 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00688
BindingDB Entry DOI: 10.7270/Q28D00T0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM225238
PNG
(BTK inhibitor, 3)
Show SMILES CNC(=O)[C@H]1Cc2c(CN1C(=O)c1occc1CNc1ccc3nccnc3c1)[nH]c1ccccc21 |r|
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n/an/a 3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human N-terminal His-tagged BTK C481S mutant expressed in baculovirus infected in Sf9 cells incubated for 1 hr by TR-FRET a...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116223
BindingDB Entry DOI: 10.7270/Q2M04964
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))		BDBM50574409
PNG
(CHEMBL4873534)
Show SMILES Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCn3cc(COCCOc4cccc5C(=O)N(C6CCC(=O)NC6=O)C(=O)c45)nn3)cc2)c2ccc(O)cc12
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n/an/a 3.20n/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to ERalpha Y537S mutant (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and meas...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00127
BindingDB Entry DOI: 10.7270/Q26T0RG4
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))		BDBM50563640
PNG
(CHEMBL4746916)
Show SMILES FC(F)(F)c1cc(NC(=O)Nc2ccc(Oc3cc(NC(=O)C4CC4)ncn3)cc2)ccc1CN1CCn2ccnc2C1
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n/an/a 3.20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of His6/TEV fused-GST-tagged Flt3 (unknown origin) (H564 to S993 residues) using Axltide (CKKSRGDYMTMQJ-acid) peptide as substrate preincu...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01904
BindingDB Entry DOI: 10.7270/Q2XP78NC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor UFO


(Homo sapiens (Human))		BDBM50172077
PNG
(CHEMBL3810063)
Show SMILES Cc1c(C(=O)Nc2ccc(Oc3ccnc4[nH]cc(-c5ccccc5)c34)c(F)c2)c(=O)n(-c2ccc(F)cc2)n1C
Show InChI InChI=1S/C31H23F2N5O3/c1-18-27(31(40)38(37(18)2)22-11-8-20(32)9-12-22)30(39)36-21-10-13-25(24(33)16-21)41-26-14-15-34-29-28(26)23(17-35-29)19-6-4-3-5-7-19/h3-17H,1-2H3,(H,34,35)(H,36,39)
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n/an/a 3.20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of GST-tagged AXL (unknown origin) (464 to 485 residues) using Axltide (CKKSRGDYMTMQJG-acid) peptide as substrate preincubated for 30 mins...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01904
BindingDB Entry DOI: 10.7270/Q2XP78NC
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM50540026
PNG
(CHEMBL4645846)
Show SMILES CNC(=O)CN1CN(c2ccccc2)C2(CCN(CC2)C(=O)[C@H](NC(=O)c2cccc(Cl)c2)C2CCCCC2)C1=O |r|
Show InChI InChI=1S/C31H38ClN5O4/c1-33-26(38)20-36-21-37(25-13-6-3-7-14-25)31(30(36)41)15-17-35(18-16-31)29(40)27(22-9-4-2-5-10-22)34-28(39)23-11-8-12-24(32)19-23/h3,6-8,11-14,19,22,27H,2,4-5,9-10,15-18,20-21H2,1H3,(H,33,38)(H,34,39)/t27-/m1/s1
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n/an/a 3.5n/an/an/an/an/an/a



X-Chem, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-terminal FLAG-tagged human autotaxin expressed in Freestyle 293 cells using synthetic substrate FS-3 by fluorescence based assay

J Med Chem 63: 7840-7856 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00688
BindingDB Entry DOI: 10.7270/Q28D00T0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))		BDBM225238
PNG
(BTK inhibitor, 3)
Show SMILES CNC(=O)[C@H]1Cc2c(CN1C(=O)c1occc1CNc1ccc3nccnc3c1)[nH]c1ccccc21 |r|
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n/an/a 3.80n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human N-terminal His-tagged BTK expressed in baculovirus infected in Sf9 cells incubated for 1 hr by TR-FRET assay

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116223
BindingDB Entry DOI: 10.7270/Q2M04964
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase receptor UFO


(Homo sapiens (Human))		BDBM50563644
PNG
(CHEMBL4782810)
Show SMILES CNC(=O)c1sc(nc1C(F)(F)F)N1CC2CC1(CNC(=O)c1c[nH]c3ncc(C)cc13)C2 |(45.05,-5.8,;43.51,-5.8,;42.74,-7.13,;43.5,-8.46,;41.2,-7.12,;40.3,-5.87,;38.82,-6.34,;38.82,-7.88,;40.29,-8.36,;40.75,-9.82,;42.29,-9.82,;41.52,-11.16,;39.72,-10.97,;37.58,-5.43,;37.59,-3.89,;36.13,-3.41,;35.22,-4.66,;36.12,-5.9,;35.64,-7.37,;34.13,-7.68,;33.1,-6.53,;33.58,-5.07,;31.6,-6.85,;30.97,-8.24,;29.44,-8.08,;29.13,-6.58,;27.79,-5.81,;27.79,-4.27,;29.12,-3.5,;29.11,-1.96,;30.45,-4.26,;30.46,-5.81,;36.52,-4.89,)|
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n/an/a 4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of GST-tagged AXL (unknown origin) (464 to 485 residues) using Axltide (CKKSRGDYMTMQJG-acid) peptide as substrate preincubated for 30 mins...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01904
BindingDB Entry DOI: 10.7270/Q2XP78NC
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50574409
PNG
(CHEMBL4873534)
Show SMILES Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCn3cc(COCCOc4cccc5C(=O)N(C6CCC(=O)NC6=O)C(=O)c45)nn3)cc2)c2ccc(O)cc12
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n/an/a 4.70n/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to ERalpha D538G mutant (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and meas...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00127
BindingDB Entry DOI: 10.7270/Q26T0RG4
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1


(Homo sapiens (Human))		BDBM50557620
PNG
(CHEMBL4752978)
Show SMILES CNC(=O)CN(Cc1ccccc1OC(F)F)C(=O)c1c[nH]c(n1)C(=O)N1Cc2ccc(cc2C1)C(N)=O
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n/an/a 5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human full-length His-tagged TAK1-TAB1 fusion protein (437 to 504 residues) expressed in baculovirus expression system usin...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00547
BindingDB Entry DOI: 10.7270/Q20005S0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Mer


(Homo sapiens (Human))		BDBM50563643
PNG
(CHEMBL4754609)
Show SMILES CN(Cc1ccc2nccn2c1)c1nnc(o1)-c1ccc(cc1)-c1ccccc1Cl
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n/an/a 5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of 6His/thrombin cleavage site-fused Avi-tagged dephosphorylated MER (unknown origin) (R528 to M999 residues) using Axltide (CKKSRGDYMTMQJ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01904
BindingDB Entry DOI: 10.7270/Q2XP78NC
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase Mer


(Homo sapiens (Human))		BDBM50563642
PNG
(CHEMBL4746146)
Show SMILES CNC(=O)C[C@@H](NC(=O)[C@@H](CCc1ccccc1)NC(=O)c1c(C)noc1-c1snnc1C)c1ccc(cc1)C(F)(F)F |r|
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n/an/a 5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of 6His/thrombin cleavage site-fused Avi-tagged dephosphorylated MER (unknown origin) (R528 to M999 residues) using Axltide (CKKSRGDYMTMQJ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01904
BindingDB Entry DOI: 10.7270/Q2XP78NC
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))		BDBM50574413
PNG
(CHEMBL4873959)
Show SMILES Cc1ncsc1-c1ccc(CNC(=O)N2C[C@H](O)CC2C(=O)[C@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OCCOCc2cn(CCOc3ccc(Cn4c(c(C)c5cc(O)ccc45)-c4ccc(O)cc4)cc3)nn2)c1 |r|
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n/an/a 5.30n/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to recombinant His-tagged ERalpha LBD (307 to 554 residue) (unknown origin) expressed in Escherichia coli preincubated for 15 mins f...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00127
BindingDB Entry DOI: 10.7270/Q26T0RG4
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50574412
PNG
(CHEMBL4856006)
Show SMILES C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)COCCOCCOCc1cn(CCOc2ccc(Cn3c(c(C)c4cc(O)ccc34)-c3ccc(O)cc3)cc2)nn1)C(C)(C)C)c1ccc(cc1)-c1scnc1C |r|
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n/an/a 6n/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to ERalpha S463P mutant (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and meas...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00127
BindingDB Entry DOI: 10.7270/Q26T0RG4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Mer


(Homo sapiens (Human))		BDBM50563640
PNG
(CHEMBL4746916)
Show SMILES FC(F)(F)c1cc(NC(=O)Nc2ccc(Oc3cc(NC(=O)C4CC4)ncn3)cc2)ccc1CN1CCn2ccnc2C1
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n/an/a 6.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of 6His/thrombin cleavage site-fused Avi-tagged dephosphorylated MER (unknown origin) (R528 to M999 residues) using Axltide (CKKSRGDYMTMQJ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01904
BindingDB Entry DOI: 10.7270/Q2XP78NC
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Mus musculus)		BDBM369940
PNG
((R)—N-(1-(1-(1H-indazol-5-yl)-3-methyl-2,4-di...)
Show SMILES CC(C)[C@@H](NC(=O)c1cc(ccc1F)C(F)(F)F)C(=O)N1CCC2(CC1)N(C(=O)N(C)C2=O)c1ccc2[nH]ncc2c1 |r|
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n/an/a 7n/an/an/an/an/an/a



X-Chem, Inc.

Curated by ChEMBL


Assay Description
Inhibition of autotaxin in mouse plasma assessed as reduction in LPA (18:2) production incubated for 2 hrs LC-MS-/MS analysis

J Med Chem 63: 7840-7856 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00688
BindingDB Entry DOI: 10.7270/Q28D00T0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50574401
PNG
(CHEMBL4855559)
Show SMILES CN(Cc1cccc(O)c1Cl)CC1(CCCC1)c1ccccc1F
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n/an/a 7.20n/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to ERalpha D538G mutant (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and meas...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00127
BindingDB Entry DOI: 10.7270/Q26T0RG4
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50574414
PNG
(CHEMBL4850845)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1c1nc(cs1)C(=O)c1cccc(OCCOCc2cn(CCOc3ccc(Cn4c(c(C)c5cc(O)ccc45)-c4ccc(O)cc4)cc3)nn2)c1 |r|
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n/an/a 7.30n/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to recombinant His-tagged ERalpha LBD (307 to 554 residue) (unknown origin) expressed in Escherichia coli preincubated for 15 mins f...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00127
BindingDB Entry DOI: 10.7270/Q26T0RG4
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50559895
PNG
(CHEMBL4763747)
Show SMILES Cc1ccccc1C(OC(c1ccccc1C)c1ccccc1C)c1ccccc1C
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n/an/a 8n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of His-tagged human ERalpha pre-incubated for 15 mins before fluorescent ligand addition and measured after 1 hr by fluorescence polarizat...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00452
BindingDB Entry DOI: 10.7270/Q26H4N4T
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50574406
PNG
(CHEMBL4851230)
Show SMILES Oc1cccc(CN(CC2(CCCC2)c2ccccc2F)c2ccc(OCCN3CCCCC3)cc2)c1Cl
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n/an/a 8n/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to recombinant His-tagged ERalpha LBD (307 to 554 residue) (unknown origin) expressed in Escherichia coli preincubated for 15 mins f...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00127
BindingDB Entry DOI: 10.7270/Q26T0RG4
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50574401
PNG
(CHEMBL4855559)
Show SMILES CN(Cc1cccc(O)c1Cl)CC1(CCCC1)c1ccccc1F
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n/an/a 8.10n/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to ERalpha Y537S mutant (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and meas...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00127
BindingDB Entry DOI: 10.7270/Q26T0RG4
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50574410
PNG
(CHEMBL4851860)
Show SMILES C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)COCc1cn(CCOc2ccc(Cn3c(c(C)c4cc(O)ccc34)-c3ccc(O)cc3)cc2)nn1)C(C)(C)C)c1ccc(cc1)-c1scnc1C |r|
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n/an/a 8.10n/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to ERalpha Y537S mutant (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and meas...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00127
BindingDB Entry DOI: 10.7270/Q26T0RG4
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))		BDBM50559898
PNG
(CHEMBL4752670)
Show SMILES CC(OC(=O)c1ccc2nc(N)sc2c1)C(=O)Nc1ccc(cc1)C(C)(C)C
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n/an/a 9n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant c-Kit (unknown origin) incubated for 1 hr by ADP-Glo assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00452
BindingDB Entry DOI: 10.7270/Q26H4N4T
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50574412
PNG
(CHEMBL4856006)
Show SMILES C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)COCCOCCOCc1cn(CCOc2ccc(Cn3c(c(C)c4cc(O)ccc34)-c3ccc(O)cc3)cc2)nn1)C(C)(C)C)c1ccc(cc1)-c1scnc1C |r|
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n/an/a 9.30n/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to ERalpha D538G mutant (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and meas...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00127
BindingDB Entry DOI: 10.7270/Q26T0RG4
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1


(Homo sapiens (Human))		BDBM50438317
PNG
(CHEMBL2408611)
Show SMILES Nc1ncc(-c2cnn(c2)[C@H]2CC[C@H](O)CC2)c2c(Cl)c(oc12)-c1cccc2nnsc12 |r,wU:13.14,wD:10.10,(28,-9.67,;29.47,-9.2,;30.61,-10.23,;32.07,-9.75,;32.39,-8.26,;33.86,-7.78,;34.33,-6.31,;35.87,-6.31,;36.35,-7.78,;35.1,-8.68,;37.81,-8.25,;38.13,-9.77,;39.58,-10.25,;40.73,-9.22,;42.2,-9.7,;40.42,-7.71,;38.95,-7.23,;31.26,-7.23,;31.25,-5.69,;32.5,-4.79,;29.79,-5.22,;28.89,-6.46,;29.79,-7.7,;29.32,-3.75,;30.36,-2.61,;29.89,-1.15,;28.39,-.82,;27.35,-1.96,;25.81,-1.96,;25.33,-3.42,;26.58,-4.33,;27.82,-3.43,)|
Show InChI InChI=1S/C22H19ClN6O2S/c23-18-17-15(11-8-26-29(10-11)12-4-6-13(30)7-5-12)9-25-22(24)20(17)31-19(18)14-2-1-3-16-21(14)32-28-27-16/h1-3,8-10,12-13,30H,4-7H2,(H2,24,25)/t12-,13-
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n/an/a 10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human full-length His-tagged TAK1-TAB1 fusion protein (437 to 504 residues) expressed in baculovirus expression system usin...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00547
BindingDB Entry DOI: 10.7270/Q20005S0
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase receptor TYRO3


(Homo sapiens (Human))		BDBM50172077
PNG
(CHEMBL3810063)
Show SMILES Cc1c(C(=O)Nc2ccc(Oc3ccnc4[nH]cc(-c5ccccc5)c34)c(F)c2)c(=O)n(-c2ccc(F)cc2)n1C
Show InChI InChI=1S/C31H23F2N5O3/c1-18-27(31(40)38(37(18)2)22-11-8-20(32)9-12-22)30(39)36-21-10-13-25(24(33)16-21)41-26-14-15-34-29-28(26)23(17-35-29)19-6-4-3-5-7-19/h3-17H,1-2H3,(H,34,35)(H,36,39)
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n/an/a 10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of GST-tagged Tyro3 (unknown origin) (453 to 890 residues) using Axltide (KKSRGDYMTMQIG-acid) peptide as substrate preincubated for 30 min...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01904
BindingDB Entry DOI: 10.7270/Q2XP78NC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor UFO


(Homo sapiens (Human))		BDBM50563646
PNG
(CHEMBL4740965)
Show SMILES CNC(=O)c1sc(nc1C(F)(F)F)N1CC2CC1(CNC(=O)c1c[nH]c3ncccc13)C2 |(19.99,-20.98,;18.45,-20.98,;17.67,-22.31,;18.44,-23.64,;16.13,-22.3,;15.23,-21.05,;13.76,-21.53,;13.76,-23.06,;15.22,-23.55,;15.69,-25.01,;17.23,-25.01,;16.46,-26.34,;14.66,-26.15,;12.52,-20.62,;12.52,-19.08,;11.06,-18.59,;10.15,-19.84,;11.06,-21.09,;10.57,-22.55,;9.07,-22.86,;8.04,-21.72,;8.52,-20.25,;6.53,-22.03,;5.91,-23.42,;4.38,-23.26,;4.06,-21.76,;2.73,-21,;2.73,-19.45,;4.06,-18.68,;5.39,-19.45,;5.4,-21,;11.46,-20.07,)|
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TBA

Assay Description
Inhibition of GST-tagged AXL (unknown origin) (464 to 485 residues) using Axltide (CKKSRGDYMTMQJG-acid) peptide as substrate preincubated for 30 mins...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01904
BindingDB Entry DOI: 10.7270/Q2XP78NC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor UFO


(Homo sapiens (Human))		BDBM50563641
PNG
(CHEMBL4744243)
Show SMILES CNC(=O)c1sc(nc1C(F)(F)F)N1CC2CC1(CNC(=O)c1c[nH]c3ncc(Cl)cc13)C2 |(43.22,-48.73,;41.68,-48.73,;40.91,-50.06,;41.68,-51.39,;39.37,-50.05,;38.47,-48.8,;37,-49.27,;37,-50.81,;38.46,-51.29,;38.92,-52.75,;40.46,-52.75,;39.69,-54.09,;37.9,-53.9,;35.75,-48.36,;35.76,-46.82,;34.3,-46.34,;33.39,-47.59,;34.29,-48.83,;33.81,-50.3,;32.3,-50.61,;31.28,-49.46,;31.76,-48,;29.77,-49.78,;29.14,-51.17,;27.61,-51.01,;27.3,-49.51,;25.96,-48.75,;25.96,-47.2,;27.29,-46.43,;27.29,-44.89,;28.63,-47.19,;28.63,-48.74,;34.69,-47.82,)|
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TBA

Assay Description
Inhibition of GST-tagged AXL (unknown origin) (464 to 485 residues) using Axltide (CKKSRGDYMTMQJG-acid) peptide as substrate preincubated for 30 mins...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01904
BindingDB Entry DOI: 10.7270/Q2XP78NC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor UFO


(Homo sapiens (Human))		BDBM50563635
PNG
(CHEMBL4777640)
Show SMILES COc1cc2c(Nc3cnc(OCCCC4CCCC4)nc3)ncnc2cc1OCCCN1CCCCC1
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n/an/a 10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of GST-tagged AXL (unknown origin) (464 to 485 residues) using Axltide (CKKSRGDYMTMQJG-acid) peptide as substrate preincubated for 30 mins...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01904
BindingDB Entry DOI: 10.7270/Q2XP78NC
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50574410
PNG
(CHEMBL4851860)
Show SMILES C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)COCc1cn(CCOc2ccc(Cn3c(c(C)c4cc(O)ccc34)-c3ccc(O)cc3)cc2)nn1)C(C)(C)C)c1ccc(cc1)-c1scnc1C |r|
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 11n/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to recombinant His-tagged ERalpha LBD (307 to 554 residue) (unknown origin) expressed in Escherichia coli preincubated for 15 mins f...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00127
BindingDB Entry DOI: 10.7270/Q26T0RG4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Mer


(Homo sapiens (Human))		BDBM50563644
PNG
(CHEMBL4782810)
Show SMILES CNC(=O)c1sc(nc1C(F)(F)F)N1CC2CC1(CNC(=O)c1c[nH]c3ncc(C)cc13)C2 |(45.05,-5.8,;43.51,-5.8,;42.74,-7.13,;43.5,-8.46,;41.2,-7.12,;40.3,-5.87,;38.82,-6.34,;38.82,-7.88,;40.29,-8.36,;40.75,-9.82,;42.29,-9.82,;41.52,-11.16,;39.72,-10.97,;37.58,-5.43,;37.59,-3.89,;36.13,-3.41,;35.22,-4.66,;36.12,-5.9,;35.64,-7.37,;34.13,-7.68,;33.1,-6.53,;33.58,-5.07,;31.6,-6.85,;30.97,-8.24,;29.44,-8.08,;29.13,-6.58,;27.79,-5.81,;27.79,-4.27,;29.12,-3.5,;29.11,-1.96,;30.45,-4.26,;30.46,-5.81,;36.52,-4.89,)|
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 13n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of 6His/thrombin cleavage site-fused Avi-tagged dephosphorylated MER (unknown origin) (R528 to M999 residues) using Axltide (CKKSRGDYMTMQJ...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01904
BindingDB Entry DOI: 10.7270/Q2XP78NC
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM370043
PNG
((R)—N-(1-(1-(1H-Indazol-5-yl)-3-methyl-4-oxo-...)
Show SMILES CC(C)[C@@H](NC(=O)c1cc(ccc1F)C(F)(F)F)C(=O)N1CCC2(CC1)N(CN(C)C2=O)c1ccc2[nH]ncc2c1 |r|
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 13n/an/an/an/an/an/a



X-Chem, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-terminal FLAG-tagged human autotaxin expressed in Freestyle 293 cells assessed as reduction in choline release from LPC 16:0 pre-incu...

J Med Chem 63: 7840-7856 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00688
BindingDB Entry DOI: 10.7270/Q28D00T0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50574413
PNG
(CHEMBL4873959)
Show SMILES Cc1ncsc1-c1ccc(CNC(=O)N2C[C@H](O)CC2C(=O)[C@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OCCOCc2cn(CCOc3ccc(Cn4c(c(C)c5cc(O)ccc45)-c4ccc(O)cc4)cc3)nn2)c1 |r|
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 14n/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to ERalpha S463P mutant (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and meas...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00127
BindingDB Entry DOI: 10.7270/Q26T0RG4
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM369940
PNG
((R)—N-(1-(1-(1H-indazol-5-yl)-3-methyl-2,4-di...)
Show SMILES CC(C)[C@@H](NC(=O)c1cc(ccc1F)C(F)(F)F)C(=O)N1CCC2(CC1)N(C(=O)N(C)C2=O)c1ccc2[nH]ncc2c1 |r|
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 14n/an/an/an/an/an/a



X-Chem, Inc.

Curated by ChEMBL


Assay Description
Inhibition of autotaxin in human plasma assessed as reduction in LPA (18:2) production incubated for 2 hrs LC-MS-/MS analysis

J Med Chem 63: 7840-7856 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00688
BindingDB Entry DOI: 10.7270/Q28D00T0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50574412
PNG
(CHEMBL4856006)
Show SMILES C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)COCCOCCOCc1cn(CCOc2ccc(Cn3c(c(C)c4cc(O)ccc34)-c3ccc(O)cc3)cc2)nn1)C(C)(C)C)c1ccc(cc1)-c1scnc1C |r|
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 15n/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to ERalpha Y537S mutant (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and meas...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00127
BindingDB Entry DOI: 10.7270/Q26T0RG4
More data for this
Ligand-Target Pair
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