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Compile Data Set for Download or QSAR

Found 57 hits with Last Name = 'kitano' and Initial = 't'   
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
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50145527
PNG
((S)-5-{4-[3-(5-Fluoro-1,4,5,6-tetrahydro-pyrimidin...)
Show SMILES CC(C)COC(=O)N[C@@H](CCC(=O)N1CCN(CC1)c1cccc(NC2=NCC(F)CN2)c1)C(O)=O |t:26|
Show InChI InChI=1S/C24H35FN6O5/c1-16(2)15-36-24(35)29-20(22(33)34)6-7-21(32)31-10-8-30(9-11-31)19-5-3-4-18(12-19)28-23-26-13-17(25)14-27-23/h3-5,12,16-17,20H,6-11,13-15H2,1-2H3,(H,29,35)(H,33,34)(H2,26,27,28)/t20-/m0/s1
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n/an/a 0.0550n/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity was determined against human vitronectin receptor (alpha V beta 3)

Bioorg Med Chem Lett 14: 2567-70 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.075
BindingDB Entry DOI: 10.7270/Q2445KWT
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50145533
PNG
((S)-2-Benzyloxycarbonylamino-5-oxo-5-{4-[3-(4,5,6,...)
Show SMILES OC(=O)[C@H](CCC(=O)N1CCN(CC1)c1cccc(NC2=NCCCCN2)c1)NC(=O)OCc1ccccc1 |t:21|
Show InChI InChI=1S/C28H36N6O5/c35-25(12-11-24(26(36)37)32-28(38)39-20-21-7-2-1-3-8-21)34-17-15-33(16-18-34)23-10-6-9-22(19-23)31-27-29-13-4-5-14-30-27/h1-3,6-10,19,24H,4-5,11-18,20H2,(H,32,38)(H,36,37)(H2,29,30,31)/t24-/m0/s1
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n/an/a 0.0560n/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding to human alphaV-beta3 integrin

Bioorg Med Chem Lett 14: 2567-70 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.075
BindingDB Entry DOI: 10.7270/Q2445KWT
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50145528
PNG
((S)-2-Benzyloxycarbonylamino-5-oxo-5-{4-[3-(1,4,5,...)
Show SMILES OC(=O)[C@H](CCC(=O)N1CCN(CC1)c1cccc(NC2=NCCCN2)c1)NC(=O)OCc1ccccc1 |t:21|
Show InChI InChI=1S/C27H34N6O5/c34-24(11-10-23(25(35)36)31-27(37)38-19-20-6-2-1-3-7-20)33-16-14-32(15-17-33)22-9-4-8-21(18-22)30-26-28-12-5-13-29-26/h1-4,6-9,18,23H,5,10-17,19H2,(H,31,37)(H,35,36)(H2,28,29,30)/t23-/m0/s1
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n/an/a 0.0580n/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity was determined against human alpha IIb beta3 integrin

Bioorg Med Chem Lett 14: 2567-70 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.075
BindingDB Entry DOI: 10.7270/Q2445KWT
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50145530
PNG
((S)-2-Benzyloxycarbonylamino-5-{4-[3-(5-fluoro-1,4...)
Show SMILES OC(=O)[C@H](CCC(=O)N1CCN(CC1)c1cccc(NC2=NCC(F)CN2)c1)NC(=O)OCc1ccccc1 |t:21|
Show InChI InChI=1S/C27H33FN6O5/c28-20-16-29-26(30-17-20)31-21-7-4-8-22(15-21)33-11-13-34(14-12-33)24(35)10-9-23(25(36)37)32-27(38)39-18-19-5-2-1-3-6-19/h1-8,15,20,23H,9-14,16-18H2,(H,32,38)(H,36,37)(H2,29,30,31)/t23-/m0/s1
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n/an/a 0.0630n/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity was determined against human alpha IIb beta3 integrin

Bioorg Med Chem Lett 14: 2567-70 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.075
BindingDB Entry DOI: 10.7270/Q2445KWT
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50145526
PNG
((S)-2-Benzyloxycarbonylamino-5-{4-[3-(5-hydroxy-1,...)
Show SMILES OC1CNC(Nc2cccc(c2)N2CCN(CC2)C(=O)CC[C@H](NC(=O)OCc2ccccc2)C(O)=O)=NC1 |c:39|
Show InChI InChI=1S/C27H34N6O6/c34-22-16-28-26(29-17-22)30-20-7-4-8-21(15-20)32-11-13-33(14-12-32)24(35)10-9-23(25(36)37)31-27(38)39-18-19-5-2-1-3-6-19/h1-8,15,22-23,34H,9-14,16-18H2,(H,31,38)(H,36,37)(H2,28,29,30)/t23-/m0/s1
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n/an/a 0.150n/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity was determined against human vitronectin receptor (alpha V beta 3)

Bioorg Med Chem Lett 14: 2567-70 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.075
BindingDB Entry DOI: 10.7270/Q2445KWT
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50145525
PNG
(2-Benzyloxycarbonylamino-5-{4-[3-(4,5-dihydro-1H-i...)
Show SMILES OC(=O)[C@H](CCC(=O)N1CCN(CC1)c1cccc(NC2=NCCN2)c1)NC(=O)OCc1ccccc1 |t:21|
Show InChI InChI=1S/C26H32N6O5/c33-23(10-9-22(24(34)35)30-26(36)37-18-19-5-2-1-3-6-19)32-15-13-31(14-16-32)21-8-4-7-20(17-21)29-25-27-11-12-28-25/h1-8,17,22H,9-16,18H2,(H,30,36)(H,34,35)(H2,27,28,29)/t22-/m0/s1
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n/an/a 0.160n/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding to human alphaV-beta3 integrin

Bioorg Med Chem Lett 14: 2567-70 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.075
BindingDB Entry DOI: 10.7270/Q2445KWT
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50145523
PNG
((S)-5-Oxo-5-{4-[3-(1,4,5,6-tetrahydro-pyrimidin-2-...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](CCC(=O)N1CCN(CC1)c1cccc(NC2=NCCCN2)c1)C(O)=O |t:32|
Show InChI InChI=1S/C28H38N6O5S/c1-19-16-20(2)26(21(3)17-19)40(38,39)32-24(27(36)37)8-9-25(35)34-14-12-33(13-15-34)23-7-4-6-22(18-23)31-28-29-10-5-11-30-28/h4,6-7,16-18,24,32H,5,8-15H2,1-3H3,(H,36,37)(H2,29,30,31)/t24-/m0/s1
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n/an/a 0.220n/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity was determined against human alpha IIb beta3 integrin

Bioorg Med Chem Lett 14: 2567-70 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.075
BindingDB Entry DOI: 10.7270/Q2445KWT
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50145522
PNG
((S)-5-{4-[3-(5-Hydroxy-1,4,5,6-tetrahydro-pyrimidi...)
Show SMILES CC(C)COC(=O)N[C@@H](CCC(=O)N1CCN(CC1)c1cccc(NC2=NCC(O)CN2)c1)C(O)=O |t:26|
Show InChI InChI=1S/C24H36N6O6/c1-16(2)15-36-24(35)28-20(22(33)34)6-7-21(32)30-10-8-29(9-11-30)18-5-3-4-17(12-18)27-23-25-13-19(31)14-26-23/h3-5,12,16,19-20,31H,6-11,13-15H2,1-2H3,(H,28,35)(H,33,34)(H2,25,26,27)/t20-/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity was determined against human alpha IIb beta3 integrin

Bioorg Med Chem Lett 14: 2567-70 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.075
BindingDB Entry DOI: 10.7270/Q2445KWT
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50145529
PNG
((S)-2-Isobutoxycarbonylamino-5-oxo-5-{4-[3-(1,4,5,...)
Show SMILES CC(C)COC(=O)N[C@@H](CCC(=O)N1CCN(CC1)c1cccc(NC2=NCCCN2)c1)C(O)=O |t:26|
Show InChI InChI=1S/C24H36N6O5/c1-17(2)16-35-24(34)28-20(22(32)33)7-8-21(31)30-13-11-29(12-14-30)19-6-3-5-18(15-19)27-23-25-9-4-10-26-23/h3,5-6,15,17,20H,4,7-14,16H2,1-2H3,(H,28,34)(H,32,33)(H2,25,26,27)/t20-/m0/s1
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Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity was determined against human alpha IIb beta3 integrin

Bioorg Med Chem Lett 14: 2567-70 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.075
BindingDB Entry DOI: 10.7270/Q2445KWT
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50145532
PNG
((S)-5-{4-[3-(5,5-Dimethyl-1,4,5,6-tetrahydro-pyrim...)
Show SMILES CC(C)COC(=O)N[C@@H](CCC(=O)N1CCN(CC1)c1cccc(NC2=NCC(C)(C)CN2)c1)C(O)=O |t:26|
Show InChI InChI=1S/C26H40N6O5/c1-18(2)15-37-25(36)30-21(23(34)35)8-9-22(33)32-12-10-31(11-13-32)20-7-5-6-19(14-20)29-24-27-16-26(3,4)17-28-24/h5-7,14,18,21H,8-13,15-17H2,1-4H3,(H,30,36)(H,34,35)(H2,27,28,29)/t21-/m0/s1
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n/an/a 0.380n/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity was determined against human vitronectin receptor (alpha V beta 3)

Bioorg Med Chem Lett 14: 2567-70 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.075
BindingDB Entry DOI: 10.7270/Q2445KWT
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50145524
PNG
((S)-2-Ethoxycarbonylamino-5-oxo-5-{4-[3-(1,4,5,6-t...)
Show SMILES CCOC(=O)N[C@@H](CCC(=O)N1CCN(CC1)c1cccc(NC2=NCCCN2)c1)C(O)=O |t:24|
Show InChI InChI=1S/C22H32N6O5/c1-2-33-22(32)26-18(20(30)31)7-8-19(29)28-13-11-27(12-14-28)17-6-3-5-16(15-17)25-21-23-9-4-10-24-21/h3,5-6,15,18H,2,4,7-14H2,1H3,(H,26,32)(H,30,31)(H2,23,24,25)/t18-/m0/s1
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n/an/a 0.590n/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity was determined against human vitronectin receptor (alpha V beta 3)

Bioorg Med Chem Lett 14: 2567-70 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.075
BindingDB Entry DOI: 10.7270/Q2445KWT
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/a 0.820n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Antagonist activity at full length ERalpha (unknown origin) expressed in human HeLa cells incubated for 24 hrs by ERE-driven luciferase reporter gene...

Bioorg Med Chem 25: 5216-5237 (2017)


Article DOI: 10.1016/j.bmc.2017.07.067
BindingDB Entry DOI: 10.7270/Q26H4KVD
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50145521
PNG
((S)-2-(3-Benzyl-ureido)-5-oxo-5-{4-[3-(1,4,5,6-tet...)
Show SMILES OC(=O)[C@H](CCC(=O)N1CCN(CC1)c1cccc(NC2=NCCCN2)c1)NC(=O)NCc1ccccc1 |t:21|
Show InChI InChI=1S/C27H35N7O4/c35-24(11-10-23(25(36)37)32-27(38)30-19-20-6-2-1-3-7-20)34-16-14-33(15-17-34)22-9-4-8-21(18-22)31-26-28-12-5-13-29-26/h1-4,6-9,18,23H,5,10-17,19H2,(H,36,37)(H2,28,29,31)(H2,30,32,38)/t23-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity was determined against human vitronectin receptor (alpha V beta 3)

Bioorg Med Chem Lett 14: 2567-70 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.075
BindingDB Entry DOI: 10.7270/Q2445KWT
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50145520
PNG
((S)-2-Benzenesulfonylamino-5-oxo-5-{4-[3-(1,4,5,6-...)
Show SMILES OC(=O)[C@H](CCC(=O)N1CCN(CC1)c1cccc(NC2=NCCCN2)c1)NS(=O)(=O)c1ccccc1 |t:21|
Show InChI InChI=1S/C25H32N6O5S/c32-23(11-10-22(24(33)34)29-37(35,36)21-8-2-1-3-9-21)31-16-14-30(15-17-31)20-7-4-6-19(18-20)28-25-26-12-5-13-27-25/h1-4,6-9,18,22,29H,5,10-17H2,(H,33,34)(H2,26,27,28)/t22-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity was determined against human alpha IIb beta3 integrin

Bioorg Med Chem Lett 14: 2567-70 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.075
BindingDB Entry DOI: 10.7270/Q2445KWT
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/a 1.60n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]E2 from GST-fused ERbeta-LBD (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr by liquid scintillation count...

Bioorg Med Chem 25: 5216-5237 (2017)


Article DOI: 10.1016/j.bmc.2017.07.067
BindingDB Entry DOI: 10.7270/Q26H4KVD
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50145531
PNG
((S)-2-(3-Ethyl-ureido)-5-oxo-5-{4-[3-(1,4,5,6-tetr...)
Show SMILES CCNC(=O)N[C@@H](CCC(=O)N1CCN(CC1)c1cccc(NC2=NCCCN2)c1)C(O)=O |t:24|
Show InChI InChI=1S/C22H33N7O4/c1-2-23-22(33)27-18(20(31)32)7-8-19(30)29-13-11-28(12-14-29)17-6-3-5-16(15-17)26-21-24-9-4-10-25-21/h3,5-6,15,18H,2,4,7-14H2,1H3,(H,31,32)(H2,23,27,33)(H2,24,25,26)/t18-/m0/s1
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n/an/a 3.60n/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity was determined against human vitronectin receptor (alpha V beta 3)

Bioorg Med Chem Lett 14: 2567-70 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.075
BindingDB Entry DOI: 10.7270/Q2445KWT
More data for this
Ligand-Target Pair
Estrogen-related receptor gamma


(Homo sapiens (Human))		BDBM29608
PNG
(Bisphenol A (BPA) | Diphenylolpropane | US9688816,...)
Show SMILES CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3
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n/an/a 4.90n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Binding affinity to human ERRgamma

Bioorg Med Chem 25: 5216-5237 (2017)


Article DOI: 10.1016/j.bmc.2017.07.067
BindingDB Entry DOI: 10.7270/Q26H4KVD
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50145534
PNG
((S)-5-Oxo-2-phenylacetylamino-5-{4-[3-(1,4,5,6-tet...)
Show SMILES OC(=O)[C@H](CCC(=O)N1CCN(CC1)c1cccc(NC2=NCCCN2)c1)NC(=O)Cc1ccccc1 |t:21|
Show InChI InChI=1S/C27H34N6O4/c34-24(18-20-6-2-1-3-7-20)31-23(26(36)37)10-11-25(35)33-16-14-32(15-17-33)22-9-4-8-21(19-22)30-27-28-12-5-13-29-27/h1-4,6-9,19,23H,5,10-18H2,(H,31,34)(H,36,37)(H2,28,29,30)/t23-/m0/s1
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n/an/a 6.80n/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity was determined against human alpha IIb beta3 integrin

Bioorg Med Chem Lett 14: 2567-70 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.075
BindingDB Entry DOI: 10.7270/Q2445KWT
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50145523
PNG
((S)-5-Oxo-5-{4-[3-(1,4,5,6-tetrahydro-pyrimidin-2-...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](CCC(=O)N1CCN(CC1)c1cccc(NC2=NCCCN2)c1)C(O)=O |t:32|
Show InChI InChI=1S/C28H38N6O5S/c1-19-16-20(2)26(21(3)17-19)40(38,39)32-24(27(36)37)8-9-25(35)34-14-12-33(13-15-34)23-7-4-6-22(18-23)31-28-29-10-5-11-30-28/h4,6-7,16-18,24,32H,5,8-15H2,1-3H3,(H,36,37)(H2,29,30,31)/t24-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity was determined against human vitronectin receptor (alpha V beta 3)

Bioorg Med Chem Lett 14: 2567-70 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.075
BindingDB Entry DOI: 10.7270/Q2445KWT
More data for this
Ligand-Target Pair
Estrogen-related receptor gamma


(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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n/an/a 62n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Binding affinity to human ERRgamma

Bioorg Med Chem 25: 5216-5237 (2017)


Article DOI: 10.1016/j.bmc.2017.07.067
BindingDB Entry DOI: 10.7270/Q26H4KVD
More data for this
Ligand-Target Pair
Estrogen receptor beta


(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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n/an/a 80n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]E2 from GST-fused ERbeta-LBD (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr by liquid scintillation count...

Bioorg Med Chem 25: 5216-5237 (2017)


Article DOI: 10.1016/j.bmc.2017.07.067
BindingDB Entry DOI: 10.7270/Q26H4KVD
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50145520
PNG
((S)-2-Benzenesulfonylamino-5-oxo-5-{4-[3-(1,4,5,6-...)
Show SMILES OC(=O)[C@H](CCC(=O)N1CCN(CC1)c1cccc(NC2=NCCCN2)c1)NS(=O)(=O)c1ccccc1 |t:21|
Show InChI InChI=1S/C25H32N6O5S/c32-23(11-10-22(24(33)34)29-37(35,36)21-8-2-1-3-9-21)31-16-14-30(15-17-31)20-7-4-6-19(18-20)28-25-26-12-5-13-27-25/h1-4,6-9,18,22,29H,5,10-17H2,(H,33,34)(H2,26,27,28)/t22-/m0/s1
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n/an/a 88n/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity was determined against human alpha IIb beta3 integrin

Bioorg Med Chem Lett 14: 2567-70 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.075
BindingDB Entry DOI: 10.7270/Q2445KWT
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50261553
PNG
(CHEMBL4087989)
Show SMILES Cl.Oc1ccc2cc3nc4ccccc4c(-c4ccccc4)c3cc2c1
Show InChI InChI=1S/C23H15NO/c25-18-11-10-16-14-22-20(13-17(16)12-18)23(15-6-2-1-3-7-15)19-8-4-5-9-21(19)24-22/h1-14,25H
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n/an/a 154n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]E2 from GST-fused ERbeta-LBD (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr by liquid scintillation count...

Bioorg Med Chem 25: 5216-5237 (2017)


Article DOI: 10.1016/j.bmc.2017.07.067
BindingDB Entry DOI: 10.7270/Q26H4KVD
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50261553
PNG
(CHEMBL4087989)
Show SMILES Cl.Oc1ccc2cc3nc4ccccc4c(-c4ccccc4)c3cc2c1
Show InChI InChI=1S/C23H15NO/c25-18-11-10-16-14-22-20(13-17(16)12-18)23(15-6-2-1-3-7-15)19-8-4-5-9-21(19)24-22/h1-14,25H
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n/an/a 169n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]E2 from GST-fused ERalpha-LBD (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr by liquid scintillation coun...

Bioorg Med Chem 25: 5216-5237 (2017)


Article DOI: 10.1016/j.bmc.2017.07.067
BindingDB Entry DOI: 10.7270/Q26H4KVD
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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n/an/a 226n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]E2 from GST-fused ERalpha-LBD (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr by liquid scintillation coun...

Bioorg Med Chem 25: 5216-5237 (2017)


Article DOI: 10.1016/j.bmc.2017.07.067
BindingDB Entry DOI: 10.7270/Q26H4KVD
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50261555
PNG
(CHEMBL4088694)
Show SMILES Cl.Oc1ccc2c(-c3ccccc3)c3cc4ccccc4cc3nc2c1
Show InChI InChI=1S/C23H15NO/c25-18-10-11-19-22(14-18)24-21-13-17-9-5-4-8-16(17)12-20(21)23(19)15-6-2-1-3-7-15/h1-14,25H
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n/an/a 294n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Antagonist activity at full length ERalpha (unknown origin) expressed in human HeLa cells incubated for 24 hrs by ERE-driven luciferase reporter gene...

Bioorg Med Chem 25: 5216-5237 (2017)


Article DOI: 10.1016/j.bmc.2017.07.067
BindingDB Entry DOI: 10.7270/Q26H4KVD
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50261555
PNG
(CHEMBL4088694)
Show SMILES Cl.Oc1ccc2c(-c3ccccc3)c3cc4ccccc4cc3nc2c1
Show InChI InChI=1S/C23H15NO/c25-18-10-11-19-22(14-18)24-21-13-17-9-5-4-8-16(17)12-20(21)23(19)15-6-2-1-3-7-15/h1-14,25H
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n/an/a 306n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]E2 from GST-fused ERbeta-LBD (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr by liquid scintillation count...

Bioorg Med Chem 25: 5216-5237 (2017)


Article DOI: 10.1016/j.bmc.2017.07.067
BindingDB Entry DOI: 10.7270/Q26H4KVD
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50145526
PNG
((S)-2-Benzyloxycarbonylamino-5-{4-[3-(5-hydroxy-1,...)
Show SMILES OC1CNC(Nc2cccc(c2)N2CCN(CC2)C(=O)CC[C@H](NC(=O)OCc2ccccc2)C(O)=O)=NC1 |c:39|
Show InChI InChI=1S/C27H34N6O6/c34-22-16-28-26(29-17-22)30-20-7-4-8-21(15-20)32-11-13-33(14-12-32)24(35)10-9-23(25(36)37)31-27(38)39-18-19-5-2-1-3-6-19/h1-8,15,22-23,34H,9-14,16-18H2,(H,31,38)(H,36,37)(H2,28,29,30)/t23-/m0/s1
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n/an/a 340n/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity was determined against human vitronectin receptor (alpha V beta 3)

Bioorg Med Chem Lett 14: 2567-70 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.075
BindingDB Entry DOI: 10.7270/Q2445KWT
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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n/an/a 341n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Antagonist activity at full length ERalpha (unknown origin) expressed in human HeLa cells incubated for 24 hrs by ERE-driven luciferase reporter gene...

Bioorg Med Chem 25: 5216-5237 (2017)


Article DOI: 10.1016/j.bmc.2017.07.067
BindingDB Entry DOI: 10.7270/Q26H4KVD
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50145530
PNG
((S)-2-Benzyloxycarbonylamino-5-{4-[3-(5-fluoro-1,4...)
Show SMILES OC(=O)[C@H](CCC(=O)N1CCN(CC1)c1cccc(NC2=NCC(F)CN2)c1)NC(=O)OCc1ccccc1 |t:21|
Show InChI InChI=1S/C27H33FN6O5/c28-20-16-29-26(30-17-20)31-21-7-4-8-22(15-21)33-11-13-34(14-12-33)24(35)10-9-23(25(36)37)32-27(38)39-18-19-5-2-1-3-6-19/h1-8,15,20,23H,9-14,16-18H2,(H,32,38)(H,36,37)(H2,29,30,31)/t23-/m0/s1
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n/an/a 540n/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity was determined against human alpha IIb beta3 integrin

Bioorg Med Chem Lett 14: 2567-70 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.075
BindingDB Entry DOI: 10.7270/Q2445KWT
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50145528
PNG
((S)-2-Benzyloxycarbonylamino-5-oxo-5-{4-[3-(1,4,5,...)
Show SMILES OC(=O)[C@H](CCC(=O)N1CCN(CC1)c1cccc(NC2=NCCCN2)c1)NC(=O)OCc1ccccc1 |t:21|
Show InChI InChI=1S/C27H34N6O5/c34-24(11-10-23(25(35)36)31-27(37)38-19-20-6-2-1-3-7-20)33-16-14-32(15-17-33)22-9-4-8-21(18-22)30-26-28-12-5-13-29-26/h1-4,6-9,18,23H,5,10-17,19H2,(H,31,37)(H,35,36)(H2,28,29,30)/t23-/m0/s1
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n/an/a 660n/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity was determined against human vitronectin receptor (alpha V beta 3)

Bioorg Med Chem Lett 14: 2567-70 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.075
BindingDB Entry DOI: 10.7270/Q2445KWT
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50145525
PNG
(2-Benzyloxycarbonylamino-5-{4-[3-(4,5-dihydro-1H-i...)
Show SMILES OC(=O)[C@H](CCC(=O)N1CCN(CC1)c1cccc(NC2=NCCN2)c1)NC(=O)OCc1ccccc1 |t:21|
Show InChI InChI=1S/C26H32N6O5/c33-23(10-9-22(24(34)35)30-26(36)37-18-19-5-2-1-3-6-19)32-15-13-31(14-16-32)21-8-4-7-20(17-21)29-25-27-11-12-28-25/h1-8,17,22H,9-16,18H2,(H,30,36)(H,34,35)(H2,27,28,29)/t22-/m0/s1
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n/an/a 720n/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding to human alphaV-beta3 integrin

Bioorg Med Chem Lett 14: 2567-70 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.075
BindingDB Entry DOI: 10.7270/Q2445KWT
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50261551
PNG
(CHEMBL4094003)
Show SMILES Cl.c1ccc(cc1)-c1c2ccccc2nc2cc3ccccc3cc12
Show InChI InChI=1S/C23H15N/c1-2-8-16(9-3-1)23-19-12-6-7-13-21(19)24-22-15-18-11-5-4-10-17(18)14-20(22)23/h1-15H
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n/an/a 915n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]E2 from GST-fused ERalpha-LBD (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr by liquid scintillation coun...

Bioorg Med Chem 25: 5216-5237 (2017)


Article DOI: 10.1016/j.bmc.2017.07.067
BindingDB Entry DOI: 10.7270/Q26H4KVD
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50261554
PNG
(CHEMBL4092300)
Show SMILES Cl.Oc1cccc2c(-c3ccccc3)c3cc4ccccc4cc3nc12
Show InChI InChI=1S/C23H15NO/c25-21-12-6-11-18-22(15-7-2-1-3-8-15)19-13-16-9-4-5-10-17(16)14-20(19)24-23(18)21/h1-14,25H
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n/an/a 939n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]E2 from GST-fused ERbeta-LBD (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr by liquid scintillation count...

Bioorg Med Chem 25: 5216-5237 (2017)


Article DOI: 10.1016/j.bmc.2017.07.067
BindingDB Entry DOI: 10.7270/Q26H4KVD
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50145522
PNG
((S)-5-{4-[3-(5-Hydroxy-1,4,5,6-tetrahydro-pyrimidi...)
Show SMILES CC(C)COC(=O)N[C@@H](CCC(=O)N1CCN(CC1)c1cccc(NC2=NCC(O)CN2)c1)C(O)=O |t:26|
Show InChI InChI=1S/C24H36N6O6/c1-16(2)15-36-24(35)28-20(22(33)34)6-7-21(32)30-10-8-29(9-11-30)18-5-3-4-17(12-18)27-23-25-13-19(31)14-26-23/h3-5,12,16,19-20,31H,6-11,13-15H2,1-2H3,(H,28,35)(H,33,34)(H2,25,26,27)/t20-/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity was determined against human alpha IIb beta3 integrin

Bioorg Med Chem Lett 14: 2567-70 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.075
BindingDB Entry DOI: 10.7270/Q2445KWT
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50145524
PNG
((S)-2-Ethoxycarbonylamino-5-oxo-5-{4-[3-(1,4,5,6-t...)
Show SMILES CCOC(=O)N[C@@H](CCC(=O)N1CCN(CC1)c1cccc(NC2=NCCCN2)c1)C(O)=O |t:24|
Show InChI InChI=1S/C22H32N6O5/c1-2-33-22(32)26-18(20(30)31)7-8-19(29)28-13-11-27(12-14-28)17-6-3-5-16(15-17)25-21-23-9-4-10-24-21/h3,5-6,15,18H,2,4,7-14H2,1H3,(H,26,32)(H,30,31)(H2,23,24,25)/t18-/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity was determined against human alpha IIb beta3 integrin

Bioorg Med Chem Lett 14: 2567-70 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.075
BindingDB Entry DOI: 10.7270/Q2445KWT
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50145521
PNG
((S)-2-(3-Benzyl-ureido)-5-oxo-5-{4-[3-(1,4,5,6-tet...)
Show SMILES OC(=O)[C@H](CCC(=O)N1CCN(CC1)c1cccc(NC2=NCCCN2)c1)NC(=O)NCc1ccccc1 |t:21|
Show InChI InChI=1S/C27H35N7O4/c35-24(11-10-23(25(36)37)32-27(38)30-19-20-6-2-1-3-7-20)34-16-14-33(15-17-34)22-9-4-8-21(18-22)31-26-28-12-5-13-29-26/h1-4,6-9,18,23H,5,10-17,19H2,(H,36,37)(H2,28,29,31)(H2,30,32,38)/t23-/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity was determined against human alpha IIb beta3 integrin

Bioorg Med Chem Lett 14: 2567-70 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.075
BindingDB Entry DOI: 10.7270/Q2445KWT
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50145533
PNG
((S)-2-Benzyloxycarbonylamino-5-oxo-5-{4-[3-(4,5,6,...)
Show SMILES OC(=O)[C@H](CCC(=O)N1CCN(CC1)c1cccc(NC2=NCCCCN2)c1)NC(=O)OCc1ccccc1 |t:21|
Show InChI InChI=1S/C28H36N6O5/c35-25(12-11-24(26(36)37)32-28(38)39-20-21-7-2-1-3-8-21)34-17-15-33(16-18-34)23-10-6-9-22(19-23)31-27-29-13-4-5-14-30-27/h1-3,6-10,19,24H,4-5,11-18,20H2,(H,32,38)(H,36,37)(H2,29,30,31)/t24-/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity was determined against human vitronectin receptor (alpha V beta 3)

Bioorg Med Chem Lett 14: 2567-70 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.075
BindingDB Entry DOI: 10.7270/Q2445KWT
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50145534
PNG
((S)-5-Oxo-2-phenylacetylamino-5-{4-[3-(1,4,5,6-tet...)
Show SMILES OC(=O)[C@H](CCC(=O)N1CCN(CC1)c1cccc(NC2=NCCCN2)c1)NC(=O)Cc1ccccc1 |t:21|
Show InChI InChI=1S/C27H34N6O4/c34-24(18-20-6-2-1-3-7-20)31-23(26(36)37)10-11-25(35)33-16-14-32(15-17-33)22-9-4-8-21(19-22)30-27-28-12-5-13-29-27/h1-4,6-9,19,23H,5,10-18H2,(H,31,34)(H,36,37)(H2,28,29,30)/t23-/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity was determined against human alpha IIb beta3 integrin

Bioorg Med Chem Lett 14: 2567-70 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.075
BindingDB Entry DOI: 10.7270/Q2445KWT
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50145532
PNG
((S)-5-{4-[3-(5,5-Dimethyl-1,4,5,6-tetrahydro-pyrim...)
Show SMILES CC(C)COC(=O)N[C@@H](CCC(=O)N1CCN(CC1)c1cccc(NC2=NCC(C)(C)CN2)c1)C(O)=O |t:26|
Show InChI InChI=1S/C26H40N6O5/c1-18(2)15-37-25(36)30-21(23(34)35)8-9-22(33)32-12-10-31(11-13-32)20-7-5-6-19(14-20)29-24-27-16-26(3,4)17-28-24/h5-7,14,18,21H,8-13,15-17H2,1-4H3,(H,30,36)(H,34,35)(H2,27,28,29)/t21-/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity was determined against human alpha IIb beta3 integrin

Bioorg Med Chem Lett 14: 2567-70 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.075
BindingDB Entry DOI: 10.7270/Q2445KWT
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50145529
PNG
((S)-2-Isobutoxycarbonylamino-5-oxo-5-{4-[3-(1,4,5,...)
Show SMILES CC(C)COC(=O)N[C@@H](CCC(=O)N1CCN(CC1)c1cccc(NC2=NCCCN2)c1)C(O)=O |t:26|
Show InChI InChI=1S/C24H36N6O5/c1-17(2)16-35-24(34)28-20(22(32)33)7-8-21(31)30-13-11-29(12-14-30)19-6-3-5-18(15-19)27-23-25-9-4-10-26-23/h3,5-6,15,17,20H,4,7-14,16H2,1-2H3,(H,28,34)(H,32,33)(H2,25,26,27)/t20-/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity was determined against human vitronectin receptor (alpha V beta 3)

Bioorg Med Chem Lett 14: 2567-70 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.075
BindingDB Entry DOI: 10.7270/Q2445KWT
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50145531
PNG
((S)-2-(3-Ethyl-ureido)-5-oxo-5-{4-[3-(1,4,5,6-tetr...)
Show SMILES CCNC(=O)N[C@@H](CCC(=O)N1CCN(CC1)c1cccc(NC2=NCCCN2)c1)C(O)=O |t:24|
Show InChI InChI=1S/C22H33N7O4/c1-2-23-22(33)27-18(20(31)32)7-8-19(30)29-13-11-28(12-14-29)17-6-3-5-16(15-17)26-21-24-9-4-10-25-21/h3,5-6,15,18H,2,4,7-14H2,1H3,(H,31,32)(H2,23,27,33)(H2,24,25,26)/t18-/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity was determined against human vitronectin receptor (alpha V beta 3)

Bioorg Med Chem Lett 14: 2567-70 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.075
BindingDB Entry DOI: 10.7270/Q2445KWT
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50145527
PNG
((S)-5-{4-[3-(5-Fluoro-1,4,5,6-tetrahydro-pyrimidin...)
Show SMILES CC(C)COC(=O)N[C@@H](CCC(=O)N1CCN(CC1)c1cccc(NC2=NCC(F)CN2)c1)C(O)=O |t:26|
Show InChI InChI=1S/C24H35FN6O5/c1-16(2)15-36-24(35)29-20(22(33)34)6-7-21(32)31-10-8-30(9-11-31)19-5-3-4-18(12-19)28-23-26-13-17(25)14-27-23/h3-5,12,16-17,20H,6-11,13-15H2,1-2H3,(H,29,35)(H,33,34)(H2,26,27,28)/t20-/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity was determined against human alpha IIb beta3 integrin

Bioorg Med Chem Lett 14: 2567-70 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.075
BindingDB Entry DOI: 10.7270/Q2445KWT
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50261554
PNG
(CHEMBL4092300)
Show SMILES Cl.Oc1cccc2c(-c3ccccc3)c3cc4ccccc4cc3nc12
Show InChI InChI=1S/C23H15NO/c25-21-12-6-11-18-22(15-7-2-1-3-8-15)19-13-16-9-4-5-10-17(16)14-20(19)24-23(18)21/h1-14,25H
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n/an/a 1.08E+3n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Antagonist activity at full length ERalpha (unknown origin) expressed in human HeLa cells incubated for 24 hrs by ERE-driven luciferase reporter gene...

Bioorg Med Chem 25: 5216-5237 (2017)


Article DOI: 10.1016/j.bmc.2017.07.067
BindingDB Entry DOI: 10.7270/Q26H4KVD
More data for this
Ligand-Target Pair
Estrogen receptor beta


(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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n/an/a 1.53E+3n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Antagonist activity at full length ERbeta (unknown origin) expressed in human HeLa cells incubated for 24 hrs by ERE-driven luciferase reporter gene ...

Bioorg Med Chem 25: 5216-5237 (2017)


Article DOI: 10.1016/j.bmc.2017.07.067
BindingDB Entry DOI: 10.7270/Q26H4KVD
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50261556
PNG
(CHEMBL4105062)
Show SMILES Cl.Clc1ccc2c(-c3ccccc3)c3cc4ccccc4cc3nc2c1
Show InChI InChI=1S/C23H14ClN/c24-18-10-11-19-22(14-18)25-21-13-17-9-5-4-8-16(17)12-20(21)23(19)15-6-2-1-3-7-15/h1-14H
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n/an/a 1.65E+3n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Antagonist activity at full length ERalpha (unknown origin) expressed in human HeLa cells incubated for 24 hrs by ERE-driven luciferase reporter gene...

Bioorg Med Chem 25: 5216-5237 (2017)


Article DOI: 10.1016/j.bmc.2017.07.067
BindingDB Entry DOI: 10.7270/Q26H4KVD
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50261557
PNG
(CHEMBL4071813)
Show SMILES Cl.Clc1c2ccccc2cc2c(-c3ccccc3)c3ccccc3nc12
Show InChI InChI=1S/C23H14ClN/c24-22-17-11-5-4-10-16(17)14-19-21(15-8-2-1-3-9-15)18-12-6-7-13-20(18)25-23(19)22/h1-14H
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n/an/a 1.68E+3n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Antagonist activity at full length ERalpha (unknown origin) expressed in human HeLa cells incubated for 24 hrs by ERE-driven luciferase reporter gene...

Bioorg Med Chem 25: 5216-5237 (2017)


Article DOI: 10.1016/j.bmc.2017.07.067
BindingDB Entry DOI: 10.7270/Q26H4KVD
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50261551
PNG
(CHEMBL4094003)
Show SMILES Cl.c1ccc(cc1)-c1c2ccccc2nc2cc3ccccc3cc12
Show InChI InChI=1S/C23H15N/c1-2-8-16(9-3-1)23-19-12-6-7-13-21(19)24-22-15-18-11-5-4-10-17(18)14-20(22)23/h1-15H
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n/an/a 1.69E+3n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]E2 from GST-fused ERbeta-LBD (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr by liquid scintillation count...

Bioorg Med Chem 25: 5216-5237 (2017)


Article DOI: 10.1016/j.bmc.2017.07.067
BindingDB Entry DOI: 10.7270/Q26H4KVD
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50261556
PNG
(CHEMBL4105062)
Show SMILES Cl.Clc1ccc2c(-c3ccccc3)c3cc4ccccc4cc3nc2c1
Show InChI InChI=1S/C23H14ClN/c24-18-10-11-19-22(14-18)25-21-13-17-9-5-4-8-16(17)12-20(21)23(19)15-6-2-1-3-7-15/h1-14H
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n/an/a 1.98E+3n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]E2 from GST-fused ERbeta-LBD (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr by liquid scintillation count...

Bioorg Med Chem 25: 5216-5237 (2017)


Article DOI: 10.1016/j.bmc.2017.07.067
BindingDB Entry DOI: 10.7270/Q26H4KVD
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50261557
PNG
(CHEMBL4071813)
Show SMILES Cl.Clc1c2ccccc2cc2c(-c3ccccc3)c3ccccc3nc12
Show InChI InChI=1S/C23H14ClN/c24-22-17-11-5-4-10-16(17)14-19-21(15-8-2-1-3-9-15)18-12-6-7-13-20(18)25-23(19)22/h1-14H
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n/an/a 2.53E+3n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]E2 from GST-fused ERbeta-LBD (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr by liquid scintillation count...

Bioorg Med Chem 25: 5216-5237 (2017)


Article DOI: 10.1016/j.bmc.2017.07.067
BindingDB Entry DOI: 10.7270/Q26H4KVD
More data for this
Ligand-Target Pair
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