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Compile Data Set for Download or QSAR

Found 516 hits with Last Name = 'bryant' and Initial = 'j'   
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
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM81917
PNG
(BX-2819)
Show SMILES CCOC(=O)NCc1ccc(cc1)-n1c(n[nH]c1=S)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C21H24N4O4S/c1-4-29-21(28)22-11-13-5-7-14(8-6-13)25-19(23-24-20(25)30)16-9-15(12(2)3)17(26)10-18(16)27/h5-10,12,26-27H,4,11H2,1-3H3,(H,22,28)(H,24,30)
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n/an/a 0.0400n/an/an/an/a7.4n/a



Bayer Healthcare,



Assay Description
To assess the affinity of compounds binding to Hsp90, we measured their ability to compete with the binding of a fluorescent analog of GA (GM-Bodipy)...

Chem Biol Drug Des 74: 43-50 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00833.x
BindingDB Entry DOI: 10.7270/Q2KW5DJW
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50077930
PNG
(5-{5-[4-Benzo[1,3]dioxol-5-yl-2-hydroxy-2-(4-metho...)
Show SMILES COC(=O)CCCCOc1cc(CC2=C(C(=O)OC2(O)c2ccc(OC)cc2)c2ccc3OCOc3c2)cc(OC)c1OC |t:13|
Show InChI InChI=1S/C33H34O11/c1-37-23-11-9-22(10-12-23)33(36)24(30(32(35)44-33)21-8-13-25-26(18-21)43-19-42-25)15-20-16-27(38-2)31(40-4)28(17-20)41-14-6-5-7-29(34)39-3/h8-13,16-18,36H,5-7,14-15,19H2,1-4H3
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n/an/a 0.0500n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of [125I]-ET-1 binding to recombinant human Endothelin A receptor.

J Med Chem 42: 2162-8 (1999)


Article DOI: 10.1021/jm980504w
BindingDB Entry DOI: 10.7270/Q2V12404
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM18012
PNG
(trans,trans-4-arylpiperidine-based compound, 1)
Show SMILES COC[C@@H](O)CO[C@@H]1CNC[C@H](OCc2cc(OC)c3ccccc3c2)[C@H]1c1ccc(OCCCOCc2ccccc2OC)cc1 |r|
Show InChI InChI=1S/C38H47NO8/c1-41-25-31(40)26-47-37-22-39-21-36(46-23-27-19-29-9-4-6-11-33(29)35(20-27)43-3)38(37)28-13-15-32(16-14-28)45-18-8-17-44-24-30-10-5-7-12-34(30)42-2/h4-7,9-16,19-20,31,36-40H,8,17-18,21-26H2,1-3H3/t31-,36+,37-,38-/m1/s1
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n/an/a 0.0670n/an/an/an/a7.422



Pfizer



Assay Description
The renin assay utilized a tandem Green Flourescent Protein (tGFP) substrate that was hydrolyzed by human rennin. The tGFP substrate contained a nine...

Bioorg Med Chem Lett 17: 3575-80 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.052
BindingDB Entry DOI: 10.7270/Q2B56H0X
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50077933
PNG
(4-{5-[4-Benzo[1,3]dioxol-5-yl-2-hydroxy-2-(4-metho...)
Show SMILES COC(=O)CCCOc1cc(CC2=C(C(=O)OC2(O)c2ccc(OC)cc2)c2ccc3OCOc3c2)cc(OC)c1OC |t:12|
Show InChI InChI=1S/C32H32O11/c1-36-22-10-8-21(9-11-22)32(35)23(29(31(34)43-32)20-7-12-24-25(17-20)42-18-41-24)14-19-15-26(37-2)30(39-4)27(16-19)40-13-5-6-28(33)38-3/h7-12,15-17,35H,5-6,13-14,18H2,1-4H3
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n/an/a 0.0900n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of [125I]-ET-1 binding to recombinant human Endothelin A receptor.

J Med Chem 42: 2162-8 (1999)


Article DOI: 10.1021/jm980504w
BindingDB Entry DOI: 10.7270/Q2V12404
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM81914
PNG
(Ethyl carbamate analog, 3)
Show SMILES CCOC(=O)NCc1ccc(cc1)-n1c(n[nH]c1=S)-c1ccc(O)cc1O
Show InChI InChI=1S/C18H18N4O4S/c1-2-26-18(25)19-10-11-3-5-12(6-4-11)22-16(20-21-17(22)27)14-8-7-13(23)9-15(14)24/h3-9,23-24H,2,10H2,1H3,(H,19,25)(H,21,27)
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Bayer Healthcare,



Assay Description
To assess the affinity of compounds binding to Hsp90, we measured their ability to compete with the binding of a fluorescent analog of GA (GM-Bodipy)...

Chem Biol Drug Des 74: 43-50 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00833.x
BindingDB Entry DOI: 10.7270/Q2KW5DJW
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM81916
PNG
(lspropyl analog, 5)
Show SMILES CC(C)c1cc(-c2n[nH]c(=S)n2-c2cccc3ccccc23)c(O)cc1O |(-.66,2.94,;.68,3.71,;.68,5.25,;2.01,2.94,;3.35,3.71,;4.68,2.94,;5.88,3.91,;7.36,3.51,;8.2,4.8,;7.23,6,;7.63,7.48,;5.8,5.45,;4.46,6.22,;3.13,5.44,;1.79,6.21,;1.79,7.76,;3.13,8.53,;3.13,10.07,;4.46,10.84,;5.8,10.07,;5.8,8.53,;4.46,7.76,;4.68,1.4,;6.01,.63,;3.35,.63,;2.01,1.4,;.68,.63,)|
Show InChI InChI=1S/C21H19N3O2S/c1-12(2)15-10-16(19(26)11-18(15)25)20-22-23-21(27)24(20)17-9-5-7-13-6-3-4-8-14(13)17/h3-12,25-26H,1-2H3,(H,23,27)
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Bayer Healthcare,



Assay Description
To assess the affinity of compounds binding to Hsp90, we measured their ability to compete with the binding of a fluorescent analog of GA (GM-Bodipy)...

Chem Biol Drug Des 74: 43-50 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00833.x
BindingDB Entry DOI: 10.7270/Q2KW5DJW
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50328726
PNG
((2R,4R)-N1-(4-chlorophenyl)-N2-(3-fluoro-2'-(methy...)
Show SMILES CO[C@@H]1C[C@@H](N(C1)C(=O)Nc1ccc(Cl)cc1)C(=O)Nc1ccc(cc1F)-c1ccccc1S(C)(=O)=O |r|
Show InChI InChI=1S/C26H25ClFN3O5S/c1-36-19-14-23(31(15-19)26(33)29-18-10-8-17(27)9-11-18)25(32)30-22-12-7-16(13-21(22)28)20-5-3-4-6-24(20)37(2,34)35/h3-13,19,23H,14-15H2,1-2H3,(H,29,33)(H,30,32)/t19-,23-/m1/s1
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n/an/a 0.160n/an/an/an/an/an/a



Pfizer Global Research and Development,



Assay Description
FXa inhibition were determined by using an inhibition assay.

Chem Biol Drug Des 69: 444-50 (2007)


Article DOI: 10.1111/j.1747-0285.2007.00520.x
BindingDB Entry DOI: 10.7270/Q2PZ5799
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))		BDBM18033
PNG
(Ketopiperazine-based inhibitor, 13)
Show SMILES COCCCN1C(=O)COc2ccc(SC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)cc12 |r|
Show InChI InChI=1S/C34H41N3O7S/c1-40-16-5-15-36-30-19-29(13-14-32(30)44-23-34(36)39)45-24-27-20-35-21-33(38)37(27)26-9-11-28(12-10-26)43-18-6-17-42-22-25-7-3-4-8-31(25)41-2/h3-4,7-14,19,27,35H,5-6,15-18,20-24H2,1-2H3/t27-/m1/s1
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n/an/a 0.180n/an/an/an/a7.422



Pfizer



Assay Description
The renin assay utilized a tandem Green Flourescent Protein (tGFP) substrate that was hydrolyzed by human rennin. The tGFP substrate contained a nine...

Bioorg Med Chem Lett 16: 2500-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.084
BindingDB Entry DOI: 10.7270/Q26D5R7R
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50077934
PNG
(3-Benzo[1,3]dioxol-5-yl-4-[3,4-dimethoxy-5-(2-morp...)
Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OCCN2CCOCC2)c1)c1ccc2OCOc2c1 |c:14|
Show InChI InChI=1S/C33H35NO10/c1-37-24-7-5-23(6-8-24)33(36)25(30(32(35)44-33)22-4-9-26-27(19-22)43-20-42-26)16-21-17-28(38-2)31(39-3)29(18-21)41-15-12-34-10-13-40-14-11-34/h4-9,17-19,36H,10-16,20H2,1-3H3
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Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of [125I]-ET-1 binding to recombinant human Endothelin A receptor.

J Med Chem 42: 2162-8 (1999)


Article DOI: 10.1021/jm980504w
BindingDB Entry DOI: 10.7270/Q2V12404
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50077935
PNG
(CHEMBL308646 | {5-[4-Benzo[1,3]dioxol-5-yl-2-hydro...)
Show SMILES COC(=O)COc1cc(CC2=C(C(=O)OC2(O)c2ccc(OC)cc2)c2ccc3OCOc3c2)cc(OC)c1OC |t:10|
Show InChI InChI=1S/C30H28O11/c1-34-20-8-6-19(7-9-20)30(33)21(27(29(32)41-30)18-5-10-22-23(14-18)40-16-39-22)11-17-12-24(35-2)28(37-4)25(13-17)38-15-26(31)36-3/h5-10,12-14,33H,11,15-16H2,1-4H3
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n/an/a 0.200n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of [125I]-ET-1 binding to recombinant human Endothelin A receptor.

J Med Chem 42: 2162-8 (1999)


Article DOI: 10.1021/jm980504w
BindingDB Entry DOI: 10.7270/Q2V12404
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM81915
PNG
(Ethyl analog, 4)
Show SMILES CCc1cc(-c2n[nH]c(=S)n2-c2cccc3ccccc23)c(O)cc1O |(-.66,2.94,;.68,3.71,;2.01,2.94,;3.35,3.71,;4.68,2.94,;5.88,3.91,;7.36,3.51,;8.2,4.8,;7.23,6,;7.63,7.48,;5.8,5.45,;4.46,6.22,;3.13,5.44,;1.79,6.21,;1.79,7.76,;3.13,8.53,;3.13,10.07,;4.46,10.84,;5.8,10.07,;5.8,8.53,;4.46,7.76,;4.68,1.4,;6.01,.63,;3.35,.63,;2.01,1.4,;.68,.63,)|
Show InChI InChI=1S/C20H17N3O2S/c1-2-12-10-15(18(25)11-17(12)24)19-21-22-20(26)23(19)16-9-5-7-13-6-3-4-8-14(13)16/h3-11,24-25H,2H2,1H3,(H,22,26)
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n/an/a 0.200n/an/an/an/a7.4n/a



Bayer Healthcare,



Assay Description
To assess the affinity of compounds binding to Hsp90, we measured their ability to compete with the binding of a fluorescent analog of GA (GM-Bodipy)...

Chem Biol Drug Des 74: 43-50 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00833.x
BindingDB Entry DOI: 10.7270/Q2KW5DJW
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50077936
PNG
(4-{5-[4-Benzo[1,3]dioxol-5-yl-2-hydroxy-2-(4-metho...)
Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OCCCC(O)=O)c1)c1ccc2OCOc2c1 |c:14|
Show InChI InChI=1S/C31H30O11/c1-36-21-9-7-20(8-10-21)31(35)22(28(30(34)42-31)19-6-11-23-24(16-19)41-17-40-23)13-18-14-25(37-2)29(38-3)26(15-18)39-12-4-5-27(32)33/h6-11,14-16,35H,4-5,12-13,17H2,1-3H3,(H,32,33)
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n/an/a 0.290n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of [125I]-ET-1 binding to recombinant human Endothelin A receptor.

J Med Chem 42: 2162-8 (1999)


Article DOI: 10.1021/jm980504w
BindingDB Entry DOI: 10.7270/Q2V12404
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM81912
PNG
(DC23 | Resorcinol analog, 1)
Show SMILES Oc1ccc(-c2n[nH]c(=S)n2-c2cccc3ccccc23)c(O)c1 |(.68,.63,;2.01,1.4,;2.01,2.94,;3.35,3.71,;4.68,2.94,;5.88,3.91,;7.36,3.51,;8.2,4.8,;7.23,6,;7.63,7.48,;5.8,5.45,;4.46,6.22,;3.13,5.44,;1.79,6.21,;1.79,7.76,;3.13,8.53,;3.13,10.06,;4.46,10.84,;5.8,10.07,;5.8,8.52,;4.46,7.76,;4.68,1.4,;6.01,.63,;3.35,.63,)|
Show InChI InChI=1S/C18H13N3O2S/c22-12-8-9-14(16(23)10-12)17-19-20-18(24)21(17)15-7-3-5-11-4-1-2-6-13(11)15/h1-10,22-23H,(H,20,24)
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Bayer Healthcare,



Assay Description
To assess the affinity of compounds binding to Hsp90, we measured their ability to compete with the binding of a fluorescent analog of GA (GM-Bodipy)...

Chem Biol Drug Des 74: 43-50 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00833.x
BindingDB Entry DOI: 10.7270/Q2KW5DJW
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50077946
PNG
(5-{5-[4-Benzo[1,3]dioxol-5-yl-2-hydroxy-2-(4-metho...)
Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OCCCCC(O)=O)c1)c1ccc2OCOc2c1 |c:14|
Show InChI InChI=1S/C32H32O11/c1-37-22-10-8-21(9-11-22)32(36)23(29(31(35)43-32)20-7-12-24-25(17-20)42-18-41-24)14-19-15-26(38-2)30(39-3)27(16-19)40-13-5-4-6-28(33)34/h7-12,15-17,36H,4-6,13-14,18H2,1-3H3,(H,33,34)
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Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of [125I]-ET-1 binding to recombinant human Endothelin A receptor.

J Med Chem 42: 2162-8 (1999)


Article DOI: 10.1021/jm980504w
BindingDB Entry DOI: 10.7270/Q2V12404
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM17967
PNG
(CHEMBL411885 | Ketopiperazine-based compound, 16 |...)
Show SMILES COc1ccccc1COCCCOc1ccc(cc1)N1[C@@H](COc2ccc3CCCN(CCNC(C)=O)c3c2)CNCC1=O |r|
Show InChI InChI=1S/C35H44N4O6/c1-26(40)37-16-18-38-17-5-8-27-10-13-32(21-33(27)38)45-25-30-22-36-23-35(41)39(30)29-11-14-31(15-12-29)44-20-6-19-43-24-28-7-3-4-9-34(28)42-2/h3-4,7,9-15,21,30,36H,5-6,8,16-20,22-25H2,1-2H3,(H,37,40)/t30-/m1/s1
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n/an/a 0.300n/an/an/an/a7.422



Pfizer



Assay Description
The renin assay utilized a tandem Green Flourescent Protein (tGFP) substrate that was hydrolyzed by human rennin. The tGFP substrate contained a nine...

Bioorg Med Chem 13: 2657-64 (2005)


Article DOI: 10.1016/j.bmc.2005.01.048
BindingDB Entry DOI: 10.7270/Q2KP80D6
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50034267
PNG
(3-(benzo[d][1,3]dioxol-5-yl)-5-hydroxy-5-(4-methox...)
Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OC)c1)c1ccc2OCOc2c1 |c:14|
Show InChI InChI=1S/C28H26O9/c1-31-19-8-6-18(7-9-19)28(30)20(11-16-12-23(32-2)26(34-4)24(13-16)33-3)25(27(29)37-28)17-5-10-21-22(14-17)36-15-35-21/h5-10,12-14,30H,11,15H2,1-4H3
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Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of [125I]-ET-1 binding to recombinant human Endothelin A receptor.

J Med Chem 42: 2162-8 (1999)


Article DOI: 10.1021/jm980504w
BindingDB Entry DOI: 10.7270/Q2V12404
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50077944
PNG
(CHEMBL408055 | Sodium; 3-{5-[4-benzo[1,3]dioxol-5-...)
Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OCCCS([O-])(=O)=O)c1)c1ccc2OCOc2c1 |c:14|
Show InChI InChI=1S/C30H30O12S/c1-36-21-8-6-20(7-9-21)30(32)22(27(29(31)42-30)19-5-10-23-24(16-19)41-17-40-23)13-18-14-25(37-2)28(38-3)26(15-18)39-11-4-12-43(33,34)35/h5-10,14-16,32H,4,11-13,17H2,1-3H3,(H,33,34,35)/p-1
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n/an/a 0.380n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of [125I]-ET-1 binding to recombinant human Endothelin A receptor.

J Med Chem 42: 2162-8 (1999)


Article DOI: 10.1021/jm980504w
BindingDB Entry DOI: 10.7270/Q2V12404
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50328728
PNG
((2R,4R)-N1-(4-chlorophenyl)-N2-(3-fluoro-2'-(methy...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H]2C[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)c(F)c1 |r|
Show InChI InChI=1S/C25H23ClFN3O5S/c1-36(34,35)23-5-3-2-4-19(23)15-6-11-21(20(27)12-15)29-24(32)22-13-18(31)14-30(22)25(33)28-17-9-7-16(26)8-10-17/h2-12,18,22,31H,13-14H2,1H3,(H,28,33)(H,29,32)/t18-,22-/m1/s1
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n/an/a 0.380n/an/an/an/an/an/a



Pfizer Global Research and Development,



Assay Description
FXa inhibition were determined by using an inhibition assay.

Chem Biol Drug Des 69: 444-50 (2007)


Article DOI: 10.1111/j.1747-0285.2007.00520.x
BindingDB Entry DOI: 10.7270/Q2PZ5799
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM17967
PNG
(CHEMBL411885 | Ketopiperazine-based compound, 16 |...)
Show SMILES COc1ccccc1COCCCOc1ccc(cc1)N1[C@@H](COc2ccc3CCCN(CCNC(C)=O)c3c2)CNCC1=O |r|
Show InChI InChI=1S/C35H44N4O6/c1-26(40)37-16-18-38-17-5-8-27-10-13-32(21-33(27)38)45-25-30-22-36-23-35(41)39(30)29-11-14-31(15-12-29)44-20-6-19-43-24-28-7-3-4-9-34(28)42-2/h3-4,7,9-15,21,30,36H,5-6,8,16-20,22-25H2,1-2H3,(H,37,40)/t30-/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against renin in fluorescent tGFP assay

Bioorg Med Chem Lett 15: 4713-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.063
BindingDB Entry DOI: 10.7270/Q2SF2VP9
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM18025
PNG
(2-(7-{[(2R)-1-(4-{3-[(2-methoxyphenyl)methoxy]prop...)
Show SMILES COc1ccccc1COCCCOc1ccc(cc1)N1[C@@H](COc2ccc3CCCN(CCOC(C)=O)c3c2)CNCC1=O |r|
Show InChI InChI=1S/C35H43N3O7/c1-26(39)43-20-17-37-16-5-8-27-10-13-32(21-33(27)37)45-25-30-22-36-23-35(40)38(30)29-11-14-31(15-12-29)44-19-6-18-42-24-28-7-3-4-9-34(28)41-2/h3-4,7,9-15,21,30,36H,5-6,8,16-20,22-25H2,1-2H3/t30-/m1/s1
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n/an/a 0.420n/an/an/an/a7.422



Pfizer



Assay Description
The renin assay utilized a tandem Green Flourescent Protein (tGFP) substrate that was hydrolyzed by human rennin. The tGFP substrate contained a nine...

Bioorg Med Chem Lett 16: 2500-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.084
BindingDB Entry DOI: 10.7270/Q26D5R7R
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Renin


(Homo sapiens (Human))		BDBM17965
PNG
(N-[2-(7-{[(2R)-1-(4-{3-[(2-methoxyphenyl)methoxy]p...)
Show SMILES COc1ccccc1COCCCOc1ccc(cc1)N1CCNC[C@@H]1COc1ccc2CCCN(CCNC(C)=O)c2c1 |r|
Show InChI InChI=1S/C35H46N4O5/c1-27(40)37-17-19-38-18-5-8-28-10-13-33(23-34(28)38)44-26-31-24-36-16-20-39(31)30-11-14-32(15-12-30)43-22-6-21-42-25-29-7-3-4-9-35(29)41-2/h3-4,7,9-15,23,31,36H,5-6,8,16-22,24-26H2,1-2H3,(H,37,40)/t31-/m1/s1
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n/an/a 0.5n/an/an/an/a7.422



Pfizer



Assay Description
The renin assay utilized a tandem Green Flourescent Protein (tGFP) substrate that was hydrolyzed by human rennin. The tGFP substrate contained a nine...

Bioorg Med Chem 13: 2657-64 (2005)


Article DOI: 10.1016/j.bmc.2005.01.048
BindingDB Entry DOI: 10.7270/Q2KP80D6
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))		BDBM81913
PNG
(Unsubstituted phenyl ring analog, 2)
Show SMILES Oc1ccc(-c2n[nH]c(=S)n2-c2ccccc2)c(O)c1
Show InChI InChI=1S/C14H11N3O2S/c18-10-6-7-11(12(19)8-10)13-15-16-14(20)17(13)9-4-2-1-3-5-9/h1-8,18-19H,(H,16,20)
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n/an/a 0.5n/an/an/an/a7.4n/a



Bayer Healthcare,



Assay Description
To assess the affinity of compounds binding to Hsp90, we measured their ability to compete with the binding of a fluorescent analog of GA (GM-Bodipy)...

Chem Biol Drug Des 74: 43-50 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00833.x
BindingDB Entry DOI: 10.7270/Q2KW5DJW
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM18032
PNG
(Ketopiperazine-based inhibitor, 12)
Show SMILES COCCCN1C(=O)COc2ccc(OC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)cc12 |r|
Show InChI InChI=1S/C34H41N3O8/c1-40-16-5-15-36-30-19-29(13-14-32(30)45-24-34(36)39)44-23-27-20-35-21-33(38)37(27)26-9-11-28(12-10-26)43-18-6-17-42-22-25-7-3-4-8-31(25)41-2/h3-4,7-14,19,27,35H,5-6,15-18,20-24H2,1-2H3/t27-/m1/s1
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n/an/a 0.680n/an/an/an/a7.422



Pfizer



Assay Description
The renin assay utilized a tandem Green Flourescent Protein (tGFP) substrate that was hydrolyzed by human rennin. The tGFP substrate contained a nine...

Bioorg Med Chem Lett 16: 2500-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.084
BindingDB Entry DOI: 10.7270/Q26D5R7R
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50077941
PNG
(3-Benzo[1,3]dioxol-5-yl-4-[3,4-dimethoxy-5-(3-morp...)
Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OCCCN2CCOCC2)c1)c1ccc2OCOc2c1 |c:14|
Show InChI InChI=1S/C34H37NO10/c1-38-25-8-6-24(7-9-25)34(37)26(31(33(36)45-34)23-5-10-27-28(20-23)44-21-43-27)17-22-18-29(39-2)32(40-3)30(19-22)42-14-4-11-35-12-15-41-16-13-35/h5-10,18-20,37H,4,11-17,21H2,1-3H3
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n/an/a 0.700n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of [125I]-ET-1 binding to recombinant human Endothelin A receptor.

J Med Chem 42: 2162-8 (1999)


Article DOI: 10.1021/jm980504w
BindingDB Entry DOI: 10.7270/Q2V12404
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM81692
PNG
(4-Substituted Pyrrolidine Ring, 14)
Show SMILES NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H]2CC(O)CN2C(=O)Nc2ccc(Cl)cc2)c(F)c1 |r|
Show InChI InChI=1S/C24H22ClFN4O5S/c25-15-6-8-16(9-7-15)28-24(33)30-13-17(31)12-21(30)23(32)29-20-10-5-14(11-19(20)26)18-3-1-2-4-22(18)36(27,34)35/h1-11,17,21,31H,12-13H2,(H,28,33)(H,29,32)(H2,27,34,35)/t17?,21-/m1/s1
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n/an/a 0.75n/an/an/an/an/an/a



Pfizer Global Research and Development,



Assay Description
FXa inhibition were determined by using an inhibition assay.

Chem Biol Drug Des 69: 444-50 (2007)


Article DOI: 10.1111/j.1747-0285.2007.00520.x
BindingDB Entry DOI: 10.7270/Q2PZ5799
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM17996
PNG
(1,4-benzoxazin-3-one, 33 | N-{2-[(2S)-6-(2,4-diami...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc2O[C@](C)(C(=O)N(CCNC(C)=O)c2c1)c1ccccc1 |r|
Show InChI InChI=1S/C25H28N6O3/c1-4-18-21(22(26)30-24(27)29-18)16-10-11-20-19(14-16)31(13-12-28-15(2)32)23(33)25(3,34-20)17-8-6-5-7-9-17/h5-11,14H,4,12-13H2,1-3H3,(H,28,32)(H4,26,27,29,30)/t25-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Pfizer



Assay Description
The renin assay utilized a tandem Green Flourescent Protein (tGFP) substrate that was hydrolyzed by human rennin. The tGFP substrate contained a nine...

Bioorg Med Chem 15: 5912-49 (2007)


Article DOI: 10.1016/j.bmc.2007.05.069
BindingDB Entry DOI: 10.7270/Q2FX77QX
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50077943
PNG
(3-Benzo[1,3]dioxol-5-yl-4-[3-(3-dimethylamino-prop...)
Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OCCCN(C)C)c1)c1ccc2OCOc2c1 |c:14|
Show InChI InChI=1S/C32H35NO9/c1-33(2)13-6-14-39-28-17-20(16-27(37-4)30(28)38-5)15-24-29(21-7-12-25-26(18-21)41-19-40-25)31(34)42-32(24,35)22-8-10-23(36-3)11-9-22/h7-12,16-18,35H,6,13-15,19H2,1-5H3
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n/an/a 1n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of [125I]-ET-1 binding to recombinant human Endothelin A receptor.

J Med Chem 42: 2162-8 (1999)


Article DOI: 10.1021/jm980504w
BindingDB Entry DOI: 10.7270/Q2V12404
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM81698
PNG
(4-Substituted Pyrrolidine Ring, 35)
Show SMILES COC1C[C@@H](N(C1)C(=O)Nc1ccc(Cl)cn1)C(=O)Nc1ccc(cc1F)-c1ccccc1S(C)(=O)=O |r|
Show InChI InChI=1S/C25H24ClFN4O5S/c1-36-17-12-21(31(14-17)25(33)30-23-10-8-16(26)13-28-23)24(32)29-20-9-7-15(11-19(20)27)18-5-3-4-6-22(18)37(2,34)35/h3-11,13,17,21H,12,14H2,1-2H3,(H,29,32)(H,28,30,33)/t17?,21-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Pfizer Global Research and Development,



Assay Description
FXa inhibition were determined by using an inhibition assay.

Chem Biol Drug Des 69: 444-50 (2007)


Article DOI: 10.1111/j.1747-0285.2007.00520.x
BindingDB Entry DOI: 10.7270/Q2PZ5799
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM17989
PNG
(1,4-benzoxazin-3-one, 26 | N-{2-[6-(2,4-diamino-6-...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc2OC(C)(C(=O)N(CCNC(C)=O)c2c1)c1cc(F)cc(F)c1
Show InChI InChI=1S/C25H26F2N6O3/c1-4-18-21(22(28)32-24(29)31-18)14-5-6-20-19(9-14)33(8-7-30-13(2)34)23(35)25(3,36-20)15-10-16(26)12-17(27)11-15/h5-6,9-12H,4,7-8H2,1-3H3,(H,30,34)(H4,28,29,31,32)
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n/an/a 1n/an/an/an/a7.422



Pfizer



Assay Description
The renin assay utilized a tandem Green Flourescent Protein (tGFP) substrate that was hydrolyzed by human rennin. The tGFP substrate contained a nine...

Bioorg Med Chem 15: 5912-49 (2007)


Article DOI: 10.1016/j.bmc.2007.05.069
BindingDB Entry DOI: 10.7270/Q2FX77QX
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM81693
PNG
(4-Substituted Pyrrolidine Ring, 16 | 4-Substituted...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H]2CC(F)CN2C(=O)Nc2ccc(Cl)cc2)c(F)c1 |r|
Show InChI InChI=1S/C25H22ClF2N3O4S/c1-36(34,35)23-5-3-2-4-19(23)15-6-11-21(20(28)12-15)30-24(32)22-13-17(27)14-31(22)25(33)29-18-9-7-16(26)8-10-18/h2-12,17,22H,13-14H2,1H3,(H,29,33)(H,30,32)/t17?,22-/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



Pfizer Global Research and Development,



Assay Description
FXa inhibition were determined by using an inhibition assay.

Chem Biol Drug Des 69: 444-50 (2007)


Article DOI: 10.1111/j.1747-0285.2007.00520.x
BindingDB Entry DOI: 10.7270/Q2PZ5799
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50328726
PNG
((2R,4R)-N1-(4-chlorophenyl)-N2-(3-fluoro-2'-(methy...)
Show SMILES CO[C@@H]1C[C@@H](N(C1)C(=O)Nc1ccc(Cl)cc1)C(=O)Nc1ccc(cc1F)-c1ccccc1S(C)(=O)=O |r|
Show InChI InChI=1S/C26H25ClFN3O5S/c1-36-19-14-23(31(15-19)26(33)29-18-10-8-17(27)9-11-18)25(32)30-22-12-7-16(13-21(22)28)20-5-3-4-6-24(20)37(2,34)35/h3-13,19,23H,14-15H2,1-2H3,(H,29,33)(H,30,32)/t19-,23-/m1/s1
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n/an/a 1.70n/an/an/an/an/an/a



Pfizer Global Research and Development,



Assay Description
FXa inhibition were determined by using an inhibition assay.

Chem Biol Drug Des 69: 444-50 (2007)


Article DOI: 10.1111/j.1747-0285.2007.00520.x
BindingDB Entry DOI: 10.7270/Q2PZ5799
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50077947
PNG
(3-Benzo[1,3]dioxol-5-yl-5-hydroxy-5-(4-methoxy-phe...)
Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cccc(OCCCN2CCOCC2)c1)c1ccc2OCOc2c1 |c:14|
Show InChI InChI=1S/C32H33NO8/c1-36-25-9-7-24(8-10-25)32(35)27(30(31(34)41-32)23-6-11-28-29(20-23)40-21-39-28)19-22-4-2-5-26(18-22)38-15-3-12-33-13-16-37-17-14-33/h2,4-11,18,20,35H,3,12-17,19,21H2,1H3
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n/an/a 2n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of [125I]-ET-1 binding to recombinant human Endothelin A receptor.

J Med Chem 42: 2162-8 (1999)


Article DOI: 10.1021/jm980504w
BindingDB Entry DOI: 10.7270/Q2V12404
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM18005
PNG
(1,4-benzoxazin-3-one, 42 | methyl N-{2-[6-(2,4-dia...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc2OC(C)(C(=O)N(CCNC(=O)OC)c2c1)c1cc(F)cc(F)c1
Show InChI InChI=1S/C25H26F2N6O4/c1-4-17-20(21(28)32-23(29)31-17)13-5-6-19-18(9-13)33(8-7-30-24(35)36-3)22(34)25(2,37-19)14-10-15(26)12-16(27)11-14/h5-6,9-12H,4,7-8H2,1-3H3,(H,30,35)(H4,28,29,31,32)
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Pfizer



Assay Description
The renin assay utilized a tandem Green Flourescent Protein (tGFP) substrate that was hydrolyzed by human rennin. The tGFP substrate contained a nine...

Bioorg Med Chem 15: 5912-49 (2007)


Article DOI: 10.1016/j.bmc.2007.05.069
BindingDB Entry DOI: 10.7270/Q2FX77QX
More data for this
Ligand-Target Pair
Carboxypeptidase N catalytic chain


(Homo sapiens (Human))		BDBM50201438
PNG
((+/-)-5-guanidino-2-(mercaptomethyl)pentanoic acid...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6](-[#6]-[#16])-[#6](-[#8])=O
Show InChI InChI=1S/C7H15N3O2S/c8-7(9)10-3-1-2-5(4-13)6(11)12/h5,13H,1-4H2,(H,11,12)(H4,8,9,10)
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n/an/a 2n/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Inhibition of human carboxypeptidase N

Bioorg Med Chem Lett 17: 1349-54 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.078
BindingDB Entry DOI: 10.7270/Q2RJ4J5B
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50077938
PNG
(3-Benzo[1,3]dioxol-5-yl-4-{3,4-dimethoxy-5-[3-(4-m...)
Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OCCCN2CCN(C)CC2)c1)c1ccc2OCOc2c1 |c:14|
Show InChI InChI=1S/C35H40N2O9/c1-36-13-15-37(16-14-36)12-5-17-43-31-20-23(19-30(41-3)33(31)42-4)18-27-32(24-6-11-28-29(21-24)45-22-44-28)34(38)46-35(27,39)25-7-9-26(40-2)10-8-25/h6-11,19-21,39H,5,12-18,22H2,1-4H3
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n/an/a 2n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of [125I]-ET-1 binding to recombinant human Endothelin A receptor.

J Med Chem 42: 2162-8 (1999)


Article DOI: 10.1021/jm980504w
BindingDB Entry DOI: 10.7270/Q2V12404
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50077945
PNG
(3-Benzo[1,3]dioxol-5-yl-4-[3-(2-dimethylamino-etho...)
Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OCCN(C)C)c1)c1ccc2OCOc2c1 |c:14|
Show InChI InChI=1S/C31H33NO9/c1-32(2)12-13-38-27-16-19(15-26(36-4)29(27)37-5)14-23-28(20-6-11-24-25(17-20)40-18-39-24)30(33)41-31(23,34)21-7-9-22(35-3)10-8-21/h6-11,15-17,34H,12-14,18H2,1-5H3
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n/an/a 2.80n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of [125I]-ET-1 binding to recombinant human Endothelin A receptor.

J Med Chem 42: 2162-8 (1999)


Article DOI: 10.1021/jm980504w
BindingDB Entry DOI: 10.7270/Q2V12404
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM81695
PNG
(4-Substituted Pyrrolidine Ring, 20)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H]2CC(=O)CN2C(=O)Nc2ccc(Cl)cc2)c(F)c1 |r|
Show InChI InChI=1S/C25H21ClFN3O5S/c1-36(34,35)23-5-3-2-4-19(23)15-6-11-21(20(27)12-15)29-24(32)22-13-18(31)14-30(22)25(33)28-17-9-7-16(26)8-10-17/h2-12,22H,13-14H2,1H3,(H,28,33)(H,29,32)/t22-/m1/s1
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n/an/a 2.90n/an/an/an/an/an/a



Pfizer Global Research and Development,



Assay Description
FXa inhibition were determined by using an inhibition assay.

Chem Biol Drug Des 69: 444-50 (2007)


Article DOI: 10.1111/j.1747-0285.2007.00520.x
BindingDB Entry DOI: 10.7270/Q2PZ5799
More data for this
Ligand-Target Pair
Carboxypeptidase B


(Sus scrofa)		BDBM50201429
PNG
(2-(1-carbamimidoylpiperidin-3-yl)-3-mercaptopropan...)
Show SMILES NC(=N)N1CCCC(C1)C(CS)C(O)=O |w:9.10,7.6|
Show InChI InChI=1S/C9H17N3O2S/c10-9(11)12-3-1-2-6(4-12)7(5-15)8(13)14/h6-7,15H,1-5H2,(H3,10,11)(H,13,14)
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n/an/a 3n/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Inhibition of porcine pancreatic carboxypeptidase B

Bioorg Med Chem Lett 17: 1349-54 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.078
BindingDB Entry DOI: 10.7270/Q2RJ4J5B
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM18001
PNG
(1,4-benzoxazin-3-one, 38 | N-{2-[6-(2,4-diamino-6-...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc2OC(C)(C(=O)N(CCNC(=O)CO)c2c1)c1cc(F)cc(F)c1
Show InChI InChI=1S/C25H26F2N6O4/c1-3-17-21(22(28)32-24(29)31-17)13-4-5-19-18(8-13)33(7-6-30-20(35)12-34)23(36)25(2,37-19)14-9-15(26)11-16(27)10-14/h4-5,8-11,34H,3,6-7,12H2,1-2H3,(H,30,35)(H4,28,29,31,32)
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n/an/a 3n/an/an/an/an/an/a



Pfizer



Assay Description
The renin assay utilized a tandem Green Flourescent Protein (tGFP) substrate that was hydrolyzed by human rennin. The tGFP substrate contained a nine...

Bioorg Med Chem 15: 5912-49 (2007)


Article DOI: 10.1016/j.bmc.2007.05.069
BindingDB Entry DOI: 10.7270/Q2FX77QX
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
3-phosphoinositide-dependent protein kinase 1


(Homo sapiens (Human))		BDBM17048
PNG
(Indolinone based inhibitor, 4j | [(3Z)-2-oxo-3-[1-...)
Show SMILES CC\C(=C1\C(=O)Nc2ccc(NC(N)=O)cc12)c1ccc[nH]1
Show InChI InChI=1S/C16H16N4O2/c1-2-10(12-4-3-7-18-12)14-11-8-9(19-16(17)22)5-6-13(11)20-15(14)21/h3-8,18H,2H2,1H3,(H,20,21)(H3,17,19,22)/b14-10-
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n/an/a 3n/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The coupled assay can detect inhibitors of AKT2 activation, as well as direct inhibitors of PDK1 or AKT2. Inactive AKT2 is activated in situ by incub...

Bioorg Med Chem Lett 17: 3814-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.071
BindingDB Entry DOI: 10.7270/Q25Q4TBB
More data for this
Ligand-Target Pair
3-phosphoinositide-dependent protein kinase 1


(Homo sapiens (Human))		BDBM17014
PNG
(Indolinone based compound, 22 | N-[(5-{1-[(3Z)-5-(...)
Show SMILES C\C(=C1\C(=O)Nc2ccc(NC(N)=O)cc12)c1cc(CNC(=O)CCN2CCCCC2)c[nH]1
Show InChI InChI=1S/C24H30N6O3/c1-15(22-18-12-17(28-24(25)33)5-6-19(18)29-23(22)32)20-11-16(13-26-20)14-27-21(31)7-10-30-8-3-2-4-9-30/h5-6,11-13,26H,2-4,7-10,14H2,1H3,(H,27,31)(H,29,32)(H3,25,28,33)/b22-15-
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n/an/a 3n/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The coupled assay can detect inhibitors of AKT2 activation, as well as direct inhibitors of PDK1 or AKT2. Inactive AKT2 is activated in situ by incub...

Bioorg Med Chem Lett 17: 3819-25 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.060
BindingDB Entry DOI: 10.7270/Q29G5K22
More data for this
Ligand-Target Pair
3-phosphoinositide-dependent protein kinase 1


(Homo sapiens (Human))		BDBM17003
PNG
(Indolinone based compound, 7l | [(3Z)-3-({4-[3-(am...)
Show SMILES NCc1cccc(c1)-c1c[nH]c(\C=C2/C(=O)Nc3ccc(NC(N)=O)cc23)c1
Show InChI InChI=1S/C21H19N5O2/c22-10-12-2-1-3-13(6-12)14-7-16(24-11-14)9-18-17-8-15(25-21(23)28)4-5-19(17)26-20(18)27/h1-9,11,24H,10,22H2,(H,26,27)(H3,23,25,28)/b18-9-
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n/an/a 3n/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The coupled assay can detect inhibitors of AKT2 activation, as well as direct inhibitors of PDK1 or AKT2. Inactive AKT2 is activated in situ by incub...

Bioorg Med Chem Lett 17: 3819-25 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.060
BindingDB Entry DOI: 10.7270/Q29G5K22
More data for this
Ligand-Target Pair
Carboxypeptidase B


(Sus scrofa)		BDBM50201429
PNG
(2-(1-carbamimidoylpiperidin-3-yl)-3-mercaptopropan...)
Show SMILES NC(=N)N1CCCC(C1)C(CS)C(O)=O |w:9.10,7.6|
Show InChI InChI=1S/C9H17N3O2S/c10-9(11)12-3-1-2-6(4-12)7(5-15)8(13)14/h6-7,15H,1-5H2,(H3,10,11)(H,13,14)
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Berlex Biosciences

Curated by ChEMBL


Assay Description
Inhibition of porcine pancreatic carboxypeptidase B

Bioorg Med Chem Lett 17: 1349-54 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.078
BindingDB Entry DOI: 10.7270/Q2RJ4J5B
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM18028
PNG
((6R)-1-(4-{3-[(2-methoxyphenyl)methoxy]propoxy}phe...)
Show SMILES COCCCN1CCCc2ccc(OC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)cc12 |r|
Show InChI InChI=1S/C35H45N3O6/c1-40-19-6-18-37-17-5-9-27-11-14-32(22-33(27)37)44-26-30-23-36-24-35(39)38(30)29-12-15-31(16-13-29)43-21-7-20-42-25-28-8-3-4-10-34(28)41-2/h3-4,8,10-16,22,30,36H,5-7,9,17-21,23-26H2,1-2H3/t30-/m1/s1
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n/an/a 3.20n/an/an/an/a7.422



Pfizer



Assay Description
The renin assay utilized a tandem Green Flourescent Protein (tGFP) substrate that was hydrolyzed by human rennin. The tGFP substrate contained a nine...

Bioorg Med Chem Lett 16: 2500-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.084
BindingDB Entry DOI: 10.7270/Q26D5R7R
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50077942
PNG
(3-Benzo[1,3]dioxol-5-yl-5-hydroxy-5-(4-methoxy-phe...)
Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cccc(OCCN2CCOCC2)c1)c1ccc2OCOc2c1 |c:14|
Show InChI InChI=1S/C31H31NO8/c1-35-24-8-6-23(7-9-24)31(34)26(29(30(33)40-31)22-5-10-27-28(19-22)39-20-38-27)18-21-3-2-4-25(17-21)37-16-13-32-11-14-36-15-12-32/h2-10,17,19,34H,11-16,18,20H2,1H3
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n/an/a 4n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of [125I]-ET-1 binding to recombinant human Endothelin A receptor.

J Med Chem 42: 2162-8 (1999)


Article DOI: 10.1021/jm980504w
BindingDB Entry DOI: 10.7270/Q2V12404
More data for this
Ligand-Target Pair
DNA gyrase subunit B


(Staphylococcus aureus)		BDBM50358854
PNG
(CHEMBL1923440)
Show SMILES Cc1[nH]c(C(=O)N[C@@H]2CCN(C[C@@H]2F)c2ncc(s2)C(O)=O)c(Cl)c1Cl |r|
Show InChI InChI=1S/C15H15Cl2FN4O3S/c1-6-10(16)11(17)12(20-6)13(23)21-8-2-3-22(5-7(8)18)15-19-4-9(26-15)14(24)25/h4,7-8,20H,2-3,5H2,1H3,(H,21,23)(H,24,25)/t7-,8+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of ATPase activity of recombinant Staphylococcus aureus DNA gyrase B hybrid tetramer enzyme reconstituted from Escherichia coli GyrA by am...

Bioorg Med Chem Lett 21: 7416-20 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.010
BindingDB Entry DOI: 10.7270/Q2RB7512
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))		BDBM18022
PNG
(Ketopiperazine-based inhibitor, 2)
Show SMILES COc1ccccc1COCCCOc1ccc(cc1)N1[C@@H](COc2ccc3CCCN(CCN(C)C(C)=O)c3c2)CNCC1=O |r|
Show InChI InChI=1S/C36H46N4O6/c1-27(41)38(2)18-19-39-17-6-9-28-11-14-33(22-34(28)39)46-26-31-23-37-24-36(42)40(31)30-12-15-32(16-13-30)45-21-7-20-44-25-29-8-4-5-10-35(29)43-3/h4-5,8,10-16,22,31,37H,6-7,9,17-21,23-26H2,1-3H3/t31-/m1/s1
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n/an/a 4n/an/an/an/a7.422



Pfizer



Assay Description
The renin assay utilized a tandem Green Flourescent Protein (tGFP) substrate that was hydrolyzed by human rennin. The tGFP substrate contained a nine...

Bioorg Med Chem Lett 16: 2500-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.084
BindingDB Entry DOI: 10.7270/Q26D5R7R
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
3-phosphoinositide-dependent protein kinase 1


(Homo sapiens (Human))		BDBM16996
PNG
(3-(5-{[(3Z)-5-(carbamoylamino)-2-oxo-2,3-dihydro-1...)
Show SMILES NC(=O)Nc1ccc2NC(=O)\C(=C/c3cc(c[nH]3)-c3cccc(c3)C(=O)NCCN3CCCCC3)c2c1
Show InChI InChI=1S/C28H30N6O3/c29-28(37)32-21-7-8-25-23(15-21)24(27(36)33-25)16-22-14-20(17-31-22)18-5-4-6-19(13-18)26(35)30-9-12-34-10-2-1-3-11-34/h4-8,13-17,31H,1-3,9-12H2,(H,30,35)(H,33,36)(H3,29,32,37)/b24-16-
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n/an/a 4n/an/an/an/a7.222



Berlex Biosciences



Assay Description
The coupled assay can detect inhibitors of AKT2 activation, as well as direct inhibitors of PDK1 or AKT2. Inactive AKT2 is activated in situ by incub...

Bioorg Med Chem Lett 17: 3819-25 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.060
BindingDB Entry DOI: 10.7270/Q29G5K22
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
3-phosphoinositide-dependent protein kinase 1


(Homo sapiens (Human))		BDBM16995
PNG
(3-(5-{[(3Z)-5-(carbamoylamino)-2-oxo-2,3-dihydro-1...)
Show SMILES CN(C)CCNC(=O)c1cccc(c1)-c1c[nH]c(\C=C2/C(=O)Nc3ccc(NC(N)=O)cc23)c1
Show InChI InChI=1S/C25H26N6O3/c1-31(2)9-8-27-23(32)16-5-3-4-15(10-16)17-11-19(28-14-17)13-21-20-12-18(29-25(26)34)6-7-22(20)30-24(21)33/h3-7,10-14,28H,8-9H2,1-2H3,(H,27,32)(H,30,33)(H3,26,29,34)/b21-13-
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n/an/a 4n/an/an/an/a7.222



Berlex Biosciences



Assay Description
The coupled assay can detect inhibitors of AKT2 activation, as well as direct inhibitors of PDK1 or AKT2. Inactive AKT2 is activated in situ by incub...

Bioorg Med Chem Lett 17: 3819-25 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.060
BindingDB Entry DOI: 10.7270/Q29G5K22
More data for this
Ligand-Target Pair
3-phosphoinositide-dependent protein kinase 1


(Homo sapiens (Human))		BDBM17010
PNG
(Indolinone based compound, 18 | N-[(5-{1-[(3Z)-5-(...)
Show SMILES CN1CCC(CC1)C(=O)NCc1c[nH]c(c1)C(\C)=C1/C(=O)Nc2ccc(NC(N)=O)cc12
Show InChI InChI=1S/C23H28N6O3/c1-13(20-17-10-16(27-23(24)32)3-4-18(17)28-22(20)31)19-9-14(11-25-19)12-26-21(30)15-5-7-29(2)8-6-15/h3-4,9-11,15,25H,5-8,12H2,1-2H3,(H,26,30)(H,28,31)(H3,24,27,32)/b20-13-
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n/an/a 4n/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The coupled assay can detect inhibitors of AKT2 activation, as well as direct inhibitors of PDK1 or AKT2. Inactive AKT2 is activated in situ by incub...

Bioorg Med Chem Lett 17: 3819-25 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.060
BindingDB Entry DOI: 10.7270/Q29G5K22
More data for this
Ligand-Target Pair
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