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Compile Data Set for Download or QSAR

Found 111 hits with Last Name = 'suyama' and Initial = 'k'   
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 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 0.670n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]17-beta estradiol from GST-fused human recombinant ERbeta ligand binding domain expressed in Escherichia coli BL21alpha cells inc...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115274
BindingDB Entry DOI: 10.7270/Q2XD157Q
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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 0.720n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]17-beta estradiol from GST-fused human recombinant ERalpha ligand binding domain expressed in Escherichia coli BL21alpha cells in...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115274
BindingDB Entry DOI: 10.7270/Q2XD157Q
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50387580
PNG
(CHEMBL2058051)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)NCc1cc(F)cc(F)c1Oc1ccnc(n1)N1CCOCC1)C(C)(C)C
Show InChI InChI=1S/C30H33F2N7O3/c1-19-5-7-22(8-6-19)39-25(17-24(37-39)30(2,3)4)35-29(40)34-18-20-15-21(31)16-23(32)27(20)42-26-9-10-33-28(36-26)38-11-13-41-14-12-38/h5-10,15-17H,11-14,18H2,1-4H3,(H2,34,35,40)
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n/an/a 3n/an/an/an/an/an/a



Toray Industries, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant P38alpha-mediated ATF2 phosphorylation after 1 hr

Bioorg Med Chem Lett 22: 5118-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.095
BindingDB Entry DOI: 10.7270/Q2H41SH8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50387576
PNG
(CHEMBL2058047)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)NCc1cc(F)ccc1Oc1ccnc(n1)N1CCOCC1)C(C)(C)C
Show InChI InChI=1S/C30H34FN7O3/c1-20-5-8-23(9-6-20)38-26(18-25(36-38)30(2,3)4)34-29(39)33-19-21-17-22(31)7-10-24(21)41-27-11-12-32-28(35-27)37-13-15-40-16-14-37/h5-12,17-18H,13-16,19H2,1-4H3,(H2,33,34,39)
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n/an/a 4n/an/an/an/an/an/a



Toray Industries, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant P38alpha-mediated ATF2 phosphorylation after 1 hr

Bioorg Med Chem Lett 22: 5118-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.095
BindingDB Entry DOI: 10.7270/Q2H41SH8
More data for this
Ligand-Target Pair
Neprilysin


(Rattus norvegicus (Rat))		BDBM50251742
PNG
((3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydro...)
Show SMILES CC(C)C[C@H](NP(O)(=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r|
Show InChI InChI=1S/C23H34N3O10P/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34)/t12-,16-,17-,18-,19+,20+,23-/m0/s1
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n/an/a 4.20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against neutral endopeptidase (NEP)prepared from microsomal fractions of rat small intestine

Bioorg Med Chem Lett 4: 1257-1262 (1994)


Article DOI: 10.1016/S0960-894X(01)80341-3
BindingDB Entry DOI: 10.7270/Q2KS6S2H
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50387577
PNG
(CHEMBL2058048)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)NCc1cc(Cl)ccc1Oc1ccnc(n1)N1CCOCC1)C(C)(C)C
Show InChI InChI=1S/C30H34ClN7O3/c1-20-5-8-23(9-6-20)38-26(18-25(36-38)30(2,3)4)34-29(39)33-19-21-17-22(31)7-10-24(21)41-27-11-12-32-28(35-27)37-13-15-40-16-14-37/h5-12,17-18H,13-16,19H2,1-4H3,(H2,33,34,39)
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n/an/a 5n/an/an/an/an/an/a



Toray Industries, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant P38alpha-mediated ATF2 phosphorylation after 1 hr

Bioorg Med Chem Lett 22: 5118-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.095
BindingDB Entry DOI: 10.7270/Q2H41SH8
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50544710
PNG
(CHEMBL4642117)
Show SMILES Oc1ccc(cc1)C(c1ccc(O)cc1)C(Br)(Br)Br
Show InChI InChI=1S/C14H11Br3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H
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n/an/a 7.40n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]17-beta estradiol from GST-fused human recombinant ERbeta ligand binding domain expressed in Escherichia coli BL21alpha cells inc...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115274
BindingDB Entry DOI: 10.7270/Q2XD157Q
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM13533
PNG
(1-[2-(4-methylphenyl)-5-tert-butyl-pyrazol-3-yl]-3...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
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n/an/a 10n/an/an/an/an/an/a



Toray Industries, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant P38alpha-mediated ATF2 phosphorylation after 1 hr

Bioorg Med Chem Lett 22: 5118-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.095
BindingDB Entry DOI: 10.7270/Q2H41SH8
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50387581
PNG
(CHEMBL2058052)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)NCc1cc(F)cc(Cl)c1Oc1ccnc(n1)N1CCOCC1)C(C)(C)C
Show InChI InChI=1S/C30H33ClFN7O3/c1-19-5-7-22(8-6-19)39-25(17-24(37-39)30(2,3)4)35-29(40)34-18-20-15-21(32)16-23(31)27(20)42-26-9-10-33-28(36-26)38-11-13-41-14-12-38/h5-10,15-17H,11-14,18H2,1-4H3,(H2,34,35,40)
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n/an/a 11n/an/an/an/an/an/a



Toray Industries, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant P38alpha-mediated ATF2 phosphorylation after 1 hr

Bioorg Med Chem Lett 22: 5118-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.095
BindingDB Entry DOI: 10.7270/Q2H41SH8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50387574
PNG
(CHEMBL2058044)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)NCc1ccccc1Oc1ccnc(n1)N1CCOCC1)C(C)(C)C
Show InChI InChI=1S/C30H35N7O3/c1-21-9-11-23(12-10-21)37-26(19-25(35-37)30(2,3)4)33-29(38)32-20-22-7-5-6-8-24(22)40-27-13-14-31-28(34-27)36-15-17-39-18-16-36/h5-14,19H,15-18,20H2,1-4H3,(H2,32,33,38)
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n/an/a 12n/an/an/an/an/an/a



Toray Industries, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant P38alpha-mediated ATF2 phosphorylation after 1 hr

Bioorg Med Chem Lett 22: 5118-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.095
BindingDB Entry DOI: 10.7270/Q2H41SH8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50387575
PNG
(CHEMBL2058045)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)NCc1ccccc1Oc1ccnc(n1)N1CCCCC1)C(C)(C)C
Show InChI InChI=1S/C31H37N7O2/c1-22-12-14-24(15-13-22)38-27(20-26(36-38)31(2,3)4)34-30(39)33-21-23-10-6-7-11-25(23)40-28-16-17-32-29(35-28)37-18-8-5-9-19-37/h6-7,10-17,20H,5,8-9,18-19,21H2,1-4H3,(H2,33,34,39)
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n/an/a 13n/an/an/an/an/an/a



Toray Industries, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant P38alpha-mediated ATF2 phosphorylation after 1 hr

Bioorg Med Chem Lett 22: 5118-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.095
BindingDB Entry DOI: 10.7270/Q2H41SH8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50387578
PNG
(CHEMBL2058049)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)NCc1cc(C)ccc1Oc1ccnc(n1)N1CCOCC1)C(C)(C)C
Show InChI InChI=1S/C31H37N7O3/c1-21-6-9-24(10-7-21)38-27(19-26(36-38)31(3,4)5)34-30(39)33-20-23-18-22(2)8-11-25(23)41-28-12-13-32-29(35-28)37-14-16-40-17-15-37/h6-13,18-19H,14-17,20H2,1-5H3,(H2,33,34,39)
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n/an/a 13n/an/an/an/an/an/a



Toray Industries, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant P38alpha-mediated ATF2 phosphorylation after 1 hr

Bioorg Med Chem Lett 22: 5118-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.095
BindingDB Entry DOI: 10.7270/Q2H41SH8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50387572
PNG
(CHEMBL2058053)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)NCc1cc(F)cc(C)c1Oc1ccnc(n1)N1CCOCC1)C(C)(C)C
Show InChI InChI=1S/C31H36FN7O3/c1-20-6-8-24(9-7-20)39-26(18-25(37-39)31(3,4)5)35-30(40)34-19-22-17-23(32)16-21(2)28(22)42-27-10-11-33-29(36-27)38-12-14-41-15-13-38/h6-11,16-18H,12-15,19H2,1-5H3,(H2,34,35,40)
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n/an/a 14n/an/an/an/an/an/a



Toray Industries, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant P38alpha-mediated ATF2 phosphorylation after 1 hr

Bioorg Med Chem Lett 22: 5118-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.095
BindingDB Entry DOI: 10.7270/Q2H41SH8
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50544710
PNG
(CHEMBL4642117)
Show SMILES Oc1ccc(cc1)C(c1ccc(O)cc1)C(Br)(Br)Br
Show InChI InChI=1S/C14H11Br3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H
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n/an/a 15n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]17-beta estradiol from GST-fused human recombinant ERalpha ligand binding domain expressed in Escherichia coli BL21alpha cells in...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115274
BindingDB Entry DOI: 10.7270/Q2XD157Q
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50544707
PNG
(CHEBI:72754 | CHEMBL1900054)
Show SMILES Oc1ccc(cc1)C(c1ccc(O)cc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C15H10F6O2/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-8,22-23H
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n/an/a 15n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]17-beta estradiol from GST-fused human recombinant ERbeta ligand binding domain expressed in Escherichia coli BL21alpha cells inc...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115274
BindingDB Entry DOI: 10.7270/Q2XD157Q
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50410509
PNG
(CHEMBL196585 | SJ000143975)
Show SMILES Oc1ccc(cc1)C(c1ccc(O)cc1)C(Cl)(Cl)Cl
Show InChI InChI=1S/C14H11Cl3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H
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n/an/a 15n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]17-beta estradiol from GST-fused human recombinant ERbeta ligand binding domain expressed in Escherichia coli BL21alpha cells inc...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115274
BindingDB Entry DOI: 10.7270/Q2XD157Q
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50387571
PNG
(CHEMBL2058046)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)NCc1ccccc1Oc1ccnc(Cl)n1)C(C)(C)C
Show InChI InChI=1S/C26H27ClN6O2/c1-17-9-11-19(12-10-17)33-22(15-21(32-33)26(2,3)4)30-25(34)29-16-18-7-5-6-8-20(18)35-23-13-14-28-24(27)31-23/h5-15H,16H2,1-4H3,(H2,29,30,34)
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n/an/a 20n/an/an/an/an/an/a



Toray Industries, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant P38alpha-mediated ATF2 phosphorylation after 1 hr

Bioorg Med Chem Lett 22: 5118-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.095
BindingDB Entry DOI: 10.7270/Q2H41SH8
More data for this
Ligand-Target Pair
Neprilysin


(Rattus norvegicus (Rat))		BDBM50282586
PNG
(3-(S)-1H-Indol-3-yl-2-[(S)-4-methyl-2-(phosphonome...)
Show SMILES CC(C)C[C@H](NCP(O)(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C18H26N3O6P/c1-11(2)7-15(20-10-28(25,26)27)17(22)21-16(18(23)24)8-12-9-19-14-6-4-3-5-13(12)14/h3-6,9,11,15-16,19-20H,7-8,10H2,1-2H3,(H,21,22)(H,23,24)(H2,25,26,27)/t15-,16-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against neutral endopeptidase (NEP)prepared from microsomal fractions of rat small intestine

Bioorg Med Chem Lett 4: 1257-1262 (1994)


Article DOI: 10.1016/S0960-894X(01)80341-3
BindingDB Entry DOI: 10.7270/Q2KS6S2H
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50387579
PNG
(CHEMBL2058050)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)NCc1cc(ccc1Oc1ccnc(n1)N1CCOCC1)C(F)(F)F)C(C)(C)C
Show InChI InChI=1S/C31H34F3N7O3/c1-20-5-8-23(9-6-20)41-26(18-25(39-41)30(2,3)4)37-29(42)36-19-21-17-22(31(32,33)34)7-10-24(21)44-27-11-12-35-28(38-27)40-13-15-43-16-14-40/h5-12,17-18H,13-16,19H2,1-4H3,(H2,36,37,42)
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n/an/a 35n/an/an/an/an/an/a



Toray Industries, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant P38alpha-mediated ATF2 phosphorylation after 1 hr

Bioorg Med Chem Lett 22: 5118-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.095
BindingDB Entry DOI: 10.7270/Q2H41SH8
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50544707
PNG
(CHEBI:72754 | CHEMBL1900054)
Show SMILES Oc1ccc(cc1)C(c1ccc(O)cc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C15H10F6O2/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-8,22-23H
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n/an/a 40n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]17-beta estradiol from GST-fused human recombinant ERalpha ligand binding domain expressed in Escherichia coli BL21alpha cells in...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115274
BindingDB Entry DOI: 10.7270/Q2XD157Q
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50544710
PNG
(CHEMBL4642117)
Show SMILES Oc1ccc(cc1)C(c1ccc(O)cc1)C(Br)(Br)Br
Show InChI InChI=1S/C14H11Br3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H
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Kyushu University

Curated by ChEMBL


Assay Description
Antagonist activity at ERbeta (unknown origin) expressed in human HeLa cells assessed as inhibition of E2-induced transcriptional activity measured a...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115274
BindingDB Entry DOI: 10.7270/Q2XD157Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50410509
PNG
(CHEMBL196585 | SJ000143975)
Show SMILES Oc1ccc(cc1)C(c1ccc(O)cc1)C(Cl)(Cl)Cl
Show InChI InChI=1S/C14H11Cl3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H
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n/an/a 43n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]17-beta estradiol from GST-fused human recombinant ERalpha ligand binding domain expressed in Escherichia coli BL21alpha cells in...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115274
BindingDB Entry DOI: 10.7270/Q2XD157Q
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50544707
PNG
(CHEBI:72754 | CHEMBL1900054)
Show SMILES Oc1ccc(cc1)C(c1ccc(O)cc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C15H10F6O2/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-8,22-23H
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Kyushu University

Curated by ChEMBL


Assay Description
Antagonist activity at ERbeta (unknown origin) expressed in human HeLa cells assessed as inhibition of E2-induced transcriptional activity measured a...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115274
BindingDB Entry DOI: 10.7270/Q2XD157Q
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50410509
PNG
(CHEMBL196585 | SJ000143975)
Show SMILES Oc1ccc(cc1)C(c1ccc(O)cc1)C(Cl)(Cl)Cl
Show InChI InChI=1S/C14H11Cl3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H
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Kyushu University

Curated by ChEMBL


Assay Description
Antagonist activity at ERbeta (unknown origin) expressed in human HeLa cells assessed as inhibition of E2-induced transcriptional activity measured a...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115274
BindingDB Entry DOI: 10.7270/Q2XD157Q
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50544709
PNG
(CHEMBL4646249)
Show SMILES Oc1ccc(cc1)C(c1ccc(O)cc1)C(F)(F)F
Show InChI InChI=1S/C14H11F3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H
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Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]17-beta estradiol from GST-fused human recombinant ERbeta ligand binding domain expressed in Escherichia coli BL21alpha cells inc...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115274
BindingDB Entry DOI: 10.7270/Q2XD157Q
More data for this
Ligand-Target Pair
Neprilysin


(Rattus norvegicus (Rat))		BDBM50282589
PNG
(2-{(S)-2-[3-(4-Hydroxy-phenyl)-1-phosphono-propyla...)
Show SMILES CC(C)C[C@H](NC(CCc1ccc(O)cc1)P(O)(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C26H34N3O7P/c1-16(2)13-22(28-24(37(34,35)36)12-9-17-7-10-19(30)11-8-17)25(31)29-23(26(32)33)14-18-15-27-21-6-4-3-5-20(18)21/h3-8,10-11,15-16,22-24,27-28,30H,9,12-14H2,1-2H3,(H,29,31)(H,32,33)(H2,34,35,36)/t22-,23-,24?/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against neutral endopeptidase (NEP)prepared from microsomal fractions of rat small intestine

Bioorg Med Chem Lett 4: 1257-1262 (1994)


Article DOI: 10.1016/S0960-894X(01)80341-3
BindingDB Entry DOI: 10.7270/Q2KS6S2H
More data for this
Ligand-Target Pair
Neprilysin


(Rattus norvegicus (Rat))		BDBM50282588
PNG
(3-(S)-1H-Indol-3-yl-2-[(S)-4-methyl-2-(3-phenyl-1-...)
Show SMILES CC(C)C[C@H](NC(CCc1ccccc1)P(O)(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C26H34N3O6P/c1-17(2)14-22(28-24(36(33,34)35)13-12-18-8-4-3-5-9-18)25(30)29-23(26(31)32)15-19-16-27-21-11-7-6-10-20(19)21/h3-11,16-17,22-24,27-28H,12-15H2,1-2H3,(H,29,30)(H,31,32)(H2,33,34,35)/t22-,23-,24?/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against neutral endopeptidase (NEP)prepared from microsomal fractions of rat small intestine

Bioorg Med Chem Lett 4: 1257-1262 (1994)


Article DOI: 10.1016/S0960-894X(01)80341-3
BindingDB Entry DOI: 10.7270/Q2KS6S2H
More data for this
Ligand-Target Pair
Neprilysin


(Rattus norvegicus (Rat))		BDBM50282593
PNG
(3-(S)-1H-Indol-3-yl-2-[(S)-4-methyl-2-(3-naphthale...)
Show SMILES CC(C)C[C@H](NC(CCc1cccc2ccccc12)P(O)(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C30H36N3O6P/c1-19(2)16-26(29(34)33-27(30(35)36)17-22-18-31-25-13-6-5-12-24(22)25)32-28(40(37,38)39)15-14-21-10-7-9-20-8-3-4-11-23(20)21/h3-13,18-19,26-28,31-32H,14-17H2,1-2H3,(H,33,34)(H,35,36)(H2,37,38,39)/t26-,27-,28?/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against neutral endopeptidase (NEP)prepared from microsomal fractions of rat small intestine

Bioorg Med Chem Lett 4: 1257-1262 (1994)


Article DOI: 10.1016/S0960-894X(01)80341-3
BindingDB Entry DOI: 10.7270/Q2KS6S2H
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50544709
PNG
(CHEMBL4646249)
Show SMILES Oc1ccc(cc1)C(c1ccc(O)cc1)C(F)(F)F
Show InChI InChI=1S/C14H11F3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H
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Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]17-beta estradiol from GST-fused human recombinant ERalpha ligand binding domain expressed in Escherichia coli BL21alpha cells in...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115274
BindingDB Entry DOI: 10.7270/Q2XD157Q
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))		BDBM50338244
PNG
(6-(4-fluorobenzyl)-2-ureido-5,6-dihydro-4H-thieno[...)
Show SMILES NC(=O)Nc1sc-2c(CCc3c-2cnn3Cc2ccc(F)cc2)c1C(N)=O
Show InChI InChI=1S/C18H16FN5O2S/c19-10-3-1-9(2-4-10)8-24-13-6-5-11-14(16(20)25)17(23-18(21)26)27-15(11)12(13)7-22-24/h1-4,7H,5-6,8H2,(H2,20,25)(H3,21,23,26)
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n/an/a 200n/an/an/an/an/an/a



Kyorin Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human IKK-beta by substrate phosphorylation assay

Bioorg Med Chem Lett 21: 1758-62 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.069
BindingDB Entry DOI: 10.7270/Q2TX3FPV
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Bos taurus)		BDBM50282593
PNG
(3-(S)-1H-Indol-3-yl-2-[(S)-4-methyl-2-(3-naphthale...)
Show SMILES CC(C)C[C@H](NC(CCc1cccc2ccccc12)P(O)(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C30H36N3O6P/c1-19(2)16-26(29(34)33-27(30(35)36)17-22-18-31-25-13-6-5-12-24(22)25)32-28(40(37,38)39)15-14-21-10-7-9-20-8-3-4-11-23(20)21/h3-13,18-19,26-28,31-32H,14-17H2,1-2H3,(H,33,34)(H,35,36)(H2,37,38,39)/t26-,27-,28?/m0/s1
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n/an/a 260n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Endothelin-converting enzyme (ECE) from microsomal fractions of bovine cultured endothelial cells

Bioorg Med Chem Lett 4: 1257-1262 (1994)


Article DOI: 10.1016/S0960-894X(01)80341-3
BindingDB Entry DOI: 10.7270/Q2KS6S2H
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50544709
PNG
(CHEMBL4646249)
Show SMILES Oc1ccc(cc1)C(c1ccc(O)cc1)C(F)(F)F
Show InChI InChI=1S/C14H11F3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H
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Kyushu University

Curated by ChEMBL


Assay Description
Antagonist activity at ERbeta (unknown origin) expressed in human HeLa cells assessed as inhibition of E2-induced transcriptional activity measured a...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115274
BindingDB Entry DOI: 10.7270/Q2XD157Q
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))		BDBM50338239
PNG
(7-(1-(4-amino-2-fluorobenzyl)piperidin-3-yl)-2-ure...)
Show SMILES NC(=O)Nc1sc-2c(CCc3nn(cc-23)C2CCCN(Cc3ccc(N)cc3F)C2)c1C(N)=O
Show InChI InChI=1S/C23H26FN7O2S/c24-17-8-13(25)4-3-12(17)9-30-7-1-2-14(10-30)31-11-16-18(29-31)6-5-15-19(21(26)32)22(28-23(27)33)34-20(15)16/h3-4,8,11,14H,1-2,5-7,9-10,25H2,(H2,26,32)(H3,27,28,33)
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Kyorin Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human IKK-beta by substrate phosphorylation assay

Bioorg Med Chem Lett 21: 1758-62 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.069
BindingDB Entry DOI: 10.7270/Q2TX3FPV
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))		BDBM50338237
PNG
(7-(1-(4-chloro-2-fluorobenzyl)piperidin-3-yl)-2-ur...)
Show SMILES NC(=O)Nc1sc-2c(CCc3nn(cc-23)C2CCCN(Cc3ccc(Cl)cc3F)C2)c1C(N)=O
Show InChI InChI=1S/C23H24ClFN6O2S/c24-13-4-3-12(17(25)8-13)9-30-7-1-2-14(10-30)31-11-16-18(29-31)6-5-15-19(21(26)32)22(28-23(27)33)34-20(15)16/h3-4,8,11,14H,1-2,5-7,9-10H2,(H2,26,32)(H3,27,28,33)
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Kyorin Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human IKK-beta by substrate phosphorylation assay

Bioorg Med Chem Lett 21: 1758-62 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.069
BindingDB Entry DOI: 10.7270/Q2TX3FPV
More data for this
Ligand-Target Pair
Neprilysin


(Rattus norvegicus (Rat))		BDBM50282592
PNG
(3-(S)-1H-Indol-3-yl-2-[(S)-4-methyl-2-(1-phosphono...)
Show SMILES CCCC(N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O)P(O)(O)=O
Show InChI InChI=1S/C21H32N3O6P/c1-4-7-19(31(28,29)30)23-17(10-13(2)3)20(25)24-18(21(26)27)11-14-12-22-16-9-6-5-8-15(14)16/h5-6,8-9,12-13,17-19,22-23H,4,7,10-11H2,1-3H3,(H,24,25)(H,26,27)(H2,28,29,30)/t17-,18-,19?/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against neutral endopeptidase (NEP)prepared from microsomal fractions of rat small intestine

Bioorg Med Chem Lett 4: 1257-1262 (1994)


Article DOI: 10.1016/S0960-894X(01)80341-3
BindingDB Entry DOI: 10.7270/Q2KS6S2H
More data for this
Ligand-Target Pair
Neprilysin


(Rattus norvegicus (Rat))		BDBM50282587
PNG
(3-(S)-1H-Indol-3-yl-2-{(S)-2-[3-(1H-indol-3-yl)-1-...)
Show SMILES CC(C)C[C@H](NC(CCc1c[nH]c2ccccc12)P(O)(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C28H35N4O6P/c1-17(2)13-24(27(33)32-25(28(34)35)14-19-16-30-23-10-6-4-8-21(19)23)31-26(39(36,37)38)12-11-18-15-29-22-9-5-3-7-20(18)22/h3-10,15-17,24-26,29-31H,11-14H2,1-2H3,(H,32,33)(H,34,35)(H2,36,37,38)/t24-,25-,26?/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against neutral endopeptidase (NEP)prepared from microsomal fractions of rat small intestine

Bioorg Med Chem Lett 4: 1257-1262 (1994)


Article DOI: 10.1016/S0960-894X(01)80341-3
BindingDB Entry DOI: 10.7270/Q2KS6S2H
More data for this
Ligand-Target Pair
Estrogen receptor beta


(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 870n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]17-beta estradiol from GST-fused human recombinant ERbeta ligand binding domain expressed in Escherichia coli BL21alpha cells inc...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115274
BindingDB Entry DOI: 10.7270/Q2XD157Q
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))		BDBM50338243
PNG
(7-(4-fluorobenzyl)-2-ureido-5,7-dihydro-4H-thieno[...)
Show SMILES NC(=O)Nc1sc-2c(CCc3nn(Cc4ccc(F)cc4)cc-23)c1C(N)=O
Show InChI InChI=1S/C18H16FN5O2S/c19-10-3-1-9(2-4-10)7-24-8-12-13(23-24)6-5-11-14(16(20)25)17(22-18(21)26)27-15(11)12/h1-4,8H,5-7H2,(H2,20,25)(H3,21,22,26)
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n/an/a 900n/an/an/an/an/an/a



Kyorin Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human IKK-beta by substrate phosphorylation assay

Bioorg Med Chem Lett 21: 1758-62 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.069
BindingDB Entry DOI: 10.7270/Q2TX3FPV
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))		BDBM50338260
PNG
(7-(1-(2-fluoro-4-hydroxybenzyl)piperidin-3-yl)-2-u...)
Show SMILES NC(=O)Nc1sc-2c(CCc3nn(cc-23)C2CCCN(Cc3ccc(O)cc3F)C2)c1C(N)=O
Show InChI InChI=1S/C23H25FN6O3S/c24-17-8-14(31)4-3-12(17)9-29-7-1-2-13(10-29)30-11-16-18(28-30)6-5-15-19(21(25)32)22(27-23(26)33)34-20(15)16/h3-4,8,11,13,31H,1-2,5-7,9-10H2,(H2,25,32)(H3,26,27,33)
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n/an/a 900n/an/an/an/an/an/a



Kyorin Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human IKK-beta by substrate phosphorylation assay

Bioorg Med Chem Lett 21: 1758-62 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.069
BindingDB Entry DOI: 10.7270/Q2TX3FPV
More data for this
Ligand-Target Pair
Estrogen receptor


(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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Article
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n/an/a 904n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]17-beta estradiol from GST-fused human recombinant ERalpha ligand binding domain expressed in Escherichia coli BL21alpha cells in...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115274
BindingDB Entry DOI: 10.7270/Q2XD157Q
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Endothelin-converting enzyme 1


(Bos taurus)		BDBM50282595
PNG
(CHEMBL281562 | PO3 2-Leu-Trp-O-3K)
Show SMILES CC(C)C[C@H](NP([O-])([O-])=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O
Show InChI InChI=1S/C17H24N3O6P/c1-10(2)7-14(20-27(24,25)26)16(21)19-15(17(22)23)8-11-9-18-13-6-4-3-5-12(11)13/h3-6,9-10,14-15,18H,7-8H2,1-2H3,(H,19,21)(H,22,23)(H3,20,24,25,26)/p-3/t14-,15-/m0/s1
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n/an/a 960n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Endothelin-converting enzyme (ECE) from microsomal fractions of bovine cultured endothelial cells

Bioorg Med Chem Lett 4: 1257-1262 (1994)


Article DOI: 10.1016/S0960-894X(01)80341-3
BindingDB Entry DOI: 10.7270/Q2KS6S2H
More data for this
Ligand-Target Pair
Neprilysin


(Rattus norvegicus (Rat))		BDBM50282590
PNG
(3-(S)-1H-Indol-3-yl-2-[(S)-4-methyl-2-(4-phenyl-1-...)
Show SMILES CC(C)C[C@H](NC(CCCc1ccccc1)P(O)(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C27H36N3O6P/c1-18(2)15-23(29-25(37(34,35)36)14-8-11-19-9-4-3-5-10-19)26(31)30-24(27(32)33)16-20-17-28-22-13-7-6-12-21(20)22/h3-7,9-10,12-13,17-18,23-25,28-29H,8,11,14-16H2,1-2H3,(H,30,31)(H,32,33)(H2,34,35,36)/t23-,24-,25?/m0/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against neutral endopeptidase (NEP)prepared from microsomal fractions of rat small intestine

Bioorg Med Chem Lett 4: 1257-1262 (1994)


Article DOI: 10.1016/S0960-894X(01)80341-3
BindingDB Entry DOI: 10.7270/Q2KS6S2H
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Bos taurus)		BDBM50282588
PNG
(3-(S)-1H-Indol-3-yl-2-[(S)-4-methyl-2-(3-phenyl-1-...)
Show SMILES CC(C)C[C@H](NC(CCc1ccccc1)P(O)(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C26H34N3O6P/c1-17(2)14-22(28-24(36(33,34)35)13-12-18-8-4-3-5-9-18)25(30)29-23(26(31)32)15-19-16-27-21-11-7-6-10-20(19)21/h3-11,16-17,22-24,27-28H,12-15H2,1-2H3,(H,29,30)(H,31,32)(H2,33,34,35)/t22-,23-,24?/m0/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Endothelin-converting enzyme (ECE) from microsomal fractions of bovine cultured endothelial cells

Bioorg Med Chem Lett 4: 1257-1262 (1994)


Article DOI: 10.1016/S0960-894X(01)80341-3
BindingDB Entry DOI: 10.7270/Q2KS6S2H
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50387573
PNG
(CHEMBL2058043)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)NCc1ccccc1O)C(C)(C)C
Show InChI InChI=1S/C22H26N4O2/c1-15-9-11-17(12-10-15)26-20(13-19(25-26)22(2,3)4)24-21(28)23-14-16-7-5-6-8-18(16)27/h5-13,27H,14H2,1-4H3,(H2,23,24,28)
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n/an/a 1.50E+3n/an/an/an/an/an/a



Toray Industries, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant P38alpha-mediated ATF2 phosphorylation after 1 hr

Bioorg Med Chem Lett 22: 5118-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.095
BindingDB Entry DOI: 10.7270/Q2H41SH8
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Bos taurus)		BDBM50282585
PNG
(CHEMBL22509 | PO3 2-Nle-Trp-O-3K)
Show SMILES CCCC[C@H](NP([O-])([O-])=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O
Show InChI InChI=1S/C17H24N3O6P/c1-2-3-7-14(20-27(24,25)26)16(21)19-15(17(22)23)9-11-10-18-13-8-5-4-6-12(11)13/h4-6,8,10,14-15,18H,2-3,7,9H2,1H3,(H,19,21)(H,22,23)(H3,20,24,25,26)/p-3/t14-,15-/m0/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Endothelin-converting enzyme (ECE) from microsomal fractions of bovine cultured endothelial cells

Bioorg Med Chem Lett 4: 1257-1262 (1994)


Article DOI: 10.1016/S0960-894X(01)80341-3
BindingDB Entry DOI: 10.7270/Q2KS6S2H
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))		BDBM50338238
PNG
(7-(1-(2,4-difluorobenzyl)piperidin-3-yl)-2-ureido-...)
Show SMILES NC(=O)Nc1sc-2c(CCc3nn(cc-23)C2CCCN(Cc3ccc(F)cc3F)C2)c1C(N)=O
Show InChI InChI=1S/C23H24F2N6O2S/c24-13-4-3-12(17(25)8-13)9-30-7-1-2-14(10-30)31-11-16-18(29-31)6-5-15-19(21(26)32)22(28-23(27)33)34-20(15)16/h3-4,8,11,14H,1-2,5-7,9-10H2,(H2,26,32)(H3,27,28,33)
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n/an/a 1.70E+3n/an/an/an/an/an/a



Kyorin Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human IKK-beta by substrate phosphorylation assay

Bioorg Med Chem Lett 21: 1758-62 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.069
BindingDB Entry DOI: 10.7270/Q2TX3FPV
More data for this
Ligand-Target Pair
Endothelin-converting enzyme 1


(Bos taurus)		BDBM50282587
PNG
(3-(S)-1H-Indol-3-yl-2-{(S)-2-[3-(1H-indol-3-yl)-1-...)
Show SMILES CC(C)C[C@H](NC(CCc1c[nH]c2ccccc12)P(O)(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C28H35N4O6P/c1-17(2)13-24(27(33)32-25(28(34)35)14-19-16-30-23-10-6-4-8-21(19)23)31-26(39(36,37)38)12-11-18-15-29-22-9-5-3-7-20(18)22/h3-10,15-17,24-26,29-31H,11-14H2,1-2H3,(H,32,33)(H,34,35)(H2,36,37,38)/t24-,25-,26?/m0/s1
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n/an/a 1.90E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Endothelin-converting enzyme (ECE) from microsomal fractions of bovine cultured endothelial cells

Bioorg Med Chem Lett 4: 1257-1262 (1994)


Article DOI: 10.1016/S0960-894X(01)80341-3
BindingDB Entry DOI: 10.7270/Q2KS6S2H
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))		BDBM50338240
PNG
(7-(1-(2-fluoro-4-methoxybenzyl)piperidin-3-yl)-2-u...)
Show SMILES COc1ccc(CN2CCCC(C2)n2cc-3c(CCc4c-3sc(NC(N)=O)c4C(N)=O)n2)c(F)c1
Show InChI InChI=1S/C24H27FN6O3S/c1-34-15-5-4-13(18(25)9-15)10-30-8-2-3-14(11-30)31-12-17-19(29-31)7-6-16-20(22(26)32)23(28-24(27)33)35-21(16)17/h4-5,9,12,14H,2-3,6-8,10-11H2,1H3,(H2,26,32)(H3,27,28,33)
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n/an/a 1.90E+3n/an/an/an/an/an/a



Kyorin Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human IKK-beta by substrate phosphorylation assay

Bioorg Med Chem Lett 21: 1758-62 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.069
BindingDB Entry DOI: 10.7270/Q2TX3FPV
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))		BDBM50338242
PNG
(6-propyl-2-ureido-5,6-dihydro-4H-thieno[2,3-e]inda...)
Show SMILES CCCn1ncc-2c1CCc1c-2sc(NC(N)=O)c1C(N)=O
Show InChI InChI=1S/C14H17N5O2S/c1-2-5-19-9-4-3-7-10(12(15)20)13(18-14(16)21)22-11(7)8(9)6-17-19/h6H,2-5H2,1H3,(H2,15,20)(H3,16,18,21)
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n/an/a 2.20E+3n/an/an/an/an/an/a



Kyorin Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human IKK-beta by substrate phosphorylation assay

Bioorg Med Chem Lett 21: 1758-62 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.069
BindingDB Entry DOI: 10.7270/Q2TX3FPV
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))		BDBM50338235
PNG
((+/-)-7-(1-benzylpiperidin-3-yl)-2-ureido-5,7-dihy...)
Show SMILES NC(=O)Nc1sc-2c(CCc3nn(cc-23)C2CCCN(Cc3ccccc3)C2)c1C(N)=O
Show InChI InChI=1S/C23H26N6O2S/c24-21(30)19-16-8-9-18-17(20(16)32-22(19)26-23(25)31)13-29(27-18)15-7-4-10-28(12-15)11-14-5-2-1-3-6-14/h1-3,5-6,13,15H,4,7-12H2,(H2,24,30)(H3,25,26,31)
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n/an/a 2.20E+3n/an/an/an/an/an/a



Kyorin Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human IKK-beta by substrate phosphorylation assay

Bioorg Med Chem Lett 21: 1758-62 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.069
BindingDB Entry DOI: 10.7270/Q2TX3FPV
More data for this
Ligand-Target Pair
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