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Compile Data Set for Download or QSAR

Found 819 hits with Last Name = 'katsu' 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
Gastrin-releasing peptide receptor


(MOUSE)		BDBM85488
PNG
(DPhe6,BetaAla11,Phe13,Nle14-Bn(6-14))
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](N)Cc1ccccc1)C(C)C)C(N)=O
Show InChI InChI=1S/C57H76N14O10/c1-6-7-21-42(49(60)73)66-55(79)44(26-36-18-12-9-13-19-36)69-56(80)46(28-38-30-61-31-63-38)68-50(74)33(4)65-57(81)48(32(2)3)71-51(75)34(5)64-54(78)45(27-37-29-62-41-22-15-14-20-39(37)41)70-53(77)43(23-24-47(59)72)67-52(76)40(58)25-35-16-10-8-11-17-35/h8-20,22,29-34,40,42-46,48,62H,6-7,21,23-28,58H2,1-5H3,(H2,59,72)(H2,60,73)(H,61,63)(H,64,78)(H,65,81)(H,66,79)(H,67,76)(H,68,74)(H,69,80)(H,70,77)(H,71,75)/t33-,34-,40+,42-,43-,44-,45-,46-,48-/m0/s1
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 0.110n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by PDSP Ki Database




Biochemistry 38: 7307-20 (1999)


Article DOI: 10.1021/bi990204w
BindingDB Entry DOI: 10.7270/Q29022BG
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM504229
PNG
(N-[2-[(2R)-2-Fluoro-3-hydroxy- 3-methyl-butyl]-6-i...)
Show SMILES CC(C)Oc1cc2C(=O)N(C[C@@H](F)C(C)(C)O)Cc2cc1NC(=O)c1cnn2cccnc12 |r|
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 0.170n/an/an/an/an/an/an/an/a


TBA

Assay Description
The IRAK4 reaction conditions were optimized using an IRAK1-derived peptide (sequence H-KKARFSRFAGSSPSQSSMVAR) to provide a linear reaction rate over...

Citation and Details

BindingDB Entry DOI: 10.7270/Q24B34FX
More data for this
Ligand-Target Pair
Gastrin-releasing peptide receptor


(MOUSE)		BDBM85488
PNG
(DPhe6,BetaAla11,Phe13,Nle14-Bn(6-14))
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](N)Cc1ccccc1)C(C)C)C(N)=O
Show InChI InChI=1S/C57H76N14O10/c1-6-7-21-42(49(60)73)66-55(79)44(26-36-18-12-9-13-19-36)69-56(80)46(28-38-30-61-31-63-38)68-50(74)33(4)65-57(81)48(32(2)3)71-51(75)34(5)64-54(78)45(27-37-29-62-41-22-15-14-20-39(37)41)70-53(77)43(23-24-47(59)72)67-52(76)40(58)25-35-16-10-8-11-17-35/h8-20,22,29-34,40,42-46,48,62H,6-7,21,23-28,58H2,1-5H3,(H2,59,72)(H2,60,73)(H,61,63)(H,64,78)(H,65,81)(H,66,79)(H,67,76)(H,68,74)(H,69,80)(H,70,77)(H,71,75)/t33-,34-,40+,42-,43-,44-,45-,46-,48-/m0/s1
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 0.190n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by PDSP Ki Database




Biochemistry 38: 7307-20 (1999)


Article DOI: 10.1021/bi990204w
BindingDB Entry DOI: 10.7270/Q29022BG
More data for this
Ligand-Target Pair
Gastrin-releasing peptide receptor


(MOUSE)		BDBM85488
PNG
(DPhe6,BetaAla11,Phe13,Nle14-Bn(6-14))
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](N)Cc1ccccc1)C(C)C)C(N)=O
Show InChI InChI=1S/C57H76N14O10/c1-6-7-21-42(49(60)73)66-55(79)44(26-36-18-12-9-13-19-36)69-56(80)46(28-38-30-61-31-63-38)68-50(74)33(4)65-57(81)48(32(2)3)71-51(75)34(5)64-54(78)45(27-37-29-62-41-22-15-14-20-39(37)41)70-53(77)43(23-24-47(59)72)67-52(76)40(58)25-35-16-10-8-11-17-35/h8-20,22,29-34,40,42-46,48,62H,6-7,21,23-28,58H2,1-5H3,(H2,59,72)(H2,60,73)(H,61,63)(H,64,78)(H,65,81)(H,66,79)(H,67,76)(H,68,74)(H,69,80)(H,70,77)(H,71,75)/t33-,34-,40+,42-,43-,44-,45-,46-,48-/m0/s1
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 0.240n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by PDSP Ki Database




Biochemistry 38: 7307-20 (1999)


Article DOI: 10.1021/bi990204w
BindingDB Entry DOI: 10.7270/Q29022BG
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM504219
PNG
((R)-N-(6-(2,2-Difluoroethoxy)- 2-(2-fluoro-3-hydro...)
Show SMILES CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(OCC(F)F)cc2C1=O |r|
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 0.260n/an/an/an/an/an/an/an/a


TBA

Assay Description
The IRAK4 reaction conditions were optimized using an IRAK1-derived peptide (sequence H-KKARFSRFAGSSPSQSSMVAR) to provide a linear reaction rate over...

Citation and Details

BindingDB Entry DOI: 10.7270/Q24B34FX
More data for this
Ligand-Target Pair
Gastrin-releasing peptide receptor


(MOUSE)		BDBM85488
PNG
(DPhe6,BetaAla11,Phe13,Nle14-Bn(6-14))
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](N)Cc1ccccc1)C(C)C)C(N)=O
Show InChI InChI=1S/C57H76N14O10/c1-6-7-21-42(49(60)73)66-55(79)44(26-36-18-12-9-13-19-36)69-56(80)46(28-38-30-61-31-63-38)68-50(74)33(4)65-57(81)48(32(2)3)71-51(75)34(5)64-54(78)45(27-37-29-62-41-22-15-14-20-39(37)41)70-53(77)43(23-24-47(59)72)67-52(76)40(58)25-35-16-10-8-11-17-35/h8-20,22,29-34,40,42-46,48,62H,6-7,21,23-28,58H2,1-5H3,(H2,59,72)(H2,60,73)(H,61,63)(H,64,78)(H,65,81)(H,66,79)(H,67,76)(H,68,74)(H,69,80)(H,70,77)(H,71,75)/t33-,34-,40+,42-,43-,44-,45-,46-,48-/m0/s1
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 0.260n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by PDSP Ki Database




Biochemistry 38: 7307-20 (1999)


Article DOI: 10.1021/bi990204w
BindingDB Entry DOI: 10.7270/Q29022BG
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM504215
PNG
(N-[6-(3-Fluorocyclobutoxy)-2- [(2R)-2-fluoro-3-hyd...)
Show SMILES CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(O[C@@H]3C[C@H](F)C3)cc2C1=O |r,wU:26.27,28.30,wD:4.4,(-7.2,.34,;-7.24,1.88,;-8.73,1.48,;-8.01,3.22,;-5.7,1.88,;-4.93,3.22,;-4.93,.55,;-3.39,.55,;-2.49,1.79,;-1.02,1.32,;.31,2.09,;1.64,1.32,;2.98,2.09,;2.98,3.63,;1.64,4.4,;4.31,4.4,;4.47,5.93,;5.98,6.25,;6.75,4.92,;8.25,4.6,;8.73,3.13,;7.7,1.99,;6.19,2.31,;5.72,3.77,;1.64,-.22,;2.98,-.99,;2.98,-2.53,;1.89,-3.62,;2.98,-4.71,;2.98,-6.25,;4.07,-3.62,;.31,-.99,;-1.02,-.22,;-2.49,-.7,;-2.96,-2.16,)|
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 0.280n/an/an/an/an/an/an/an/a


TBA

Assay Description
The IRAK4 reaction conditions were optimized using an IRAK1-derived peptide (sequence H-KKARFSRFAGSSPSQSSMVAR) to provide a linear reaction rate over...

Citation and Details

BindingDB Entry DOI: 10.7270/Q24B34FX
More data for this
Ligand-Target Pair
Neuromedin-B receptor


(RAT)		BDBM85488
PNG
(DPhe6,BetaAla11,Phe13,Nle14-Bn(6-14))
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](N)Cc1ccccc1)C(C)C)C(N)=O
Show InChI InChI=1S/C57H76N14O10/c1-6-7-21-42(49(60)73)66-55(79)44(26-36-18-12-9-13-19-36)69-56(80)46(28-38-30-61-31-63-38)68-50(74)33(4)65-57(81)48(32(2)3)71-51(75)34(5)64-54(78)45(27-37-29-62-41-22-15-14-20-39(37)41)70-53(77)43(23-24-47(59)72)67-52(76)40(58)25-35-16-10-8-11-17-35/h8-20,22,29-34,40,42-46,48,62H,6-7,21,23-28,58H2,1-5H3,(H2,59,72)(H2,60,73)(H,61,63)(H,64,78)(H,65,81)(H,66,79)(H,67,76)(H,68,74)(H,69,80)(H,70,77)(H,71,75)/t33-,34-,40+,42-,43-,44-,45-,46-,48-/m0/s1
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 0.360n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by PDSP Ki Database




Biochemistry 38: 7307-20 (1999)


Article DOI: 10.1021/bi990204w
BindingDB Entry DOI: 10.7270/Q29022BG
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM504233
PNG
((R)-N-(6-Ethoxy-2-(2-fluoro-3- hydroxy-3-methylbut...)
Show SMILES CCOc1cc2C(=O)N(C[C@@H](F)C(C)(C)O)Cc2cc1NC(=O)c1cnn2cccnc12 |r|
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 0.370n/an/an/an/an/an/an/an/a


TBA

Assay Description
The IRAK4 reaction conditions were optimized using an IRAK1-derived peptide (sequence H-KKARFSRFAGSSPSQSSMVAR) to provide a linear reaction rate over...

Citation and Details

BindingDB Entry DOI: 10.7270/Q24B34FX
More data for this
Ligand-Target Pair
Bombesin


(Frog)		BDBM85488
PNG
(DPhe6,BetaAla11,Phe13,Nle14-Bn(6-14))
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](N)Cc1ccccc1)C(C)C)C(N)=O
Show InChI InChI=1S/C57H76N14O10/c1-6-7-21-42(49(60)73)66-55(79)44(26-36-18-12-9-13-19-36)69-56(80)46(28-38-30-61-31-63-38)68-50(74)33(4)65-57(81)48(32(2)3)71-51(75)34(5)64-54(78)45(27-37-29-62-41-22-15-14-20-39(37)41)70-53(77)43(23-24-47(59)72)67-52(76)40(58)25-35-16-10-8-11-17-35/h8-20,22,29-34,40,42-46,48,62H,6-7,21,23-28,58H2,1-5H3,(H2,59,72)(H2,60,73)(H,61,63)(H,64,78)(H,65,81)(H,66,79)(H,67,76)(H,68,74)(H,69,80)(H,70,77)(H,71,75)/t33-,34-,40+,42-,43-,44-,45-,46-,48-/m0/s1
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 0.410n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by PDSP Ki Database




Biochemistry 38: 7307-20 (1999)


Article DOI: 10.1021/bi990204w
BindingDB Entry DOI: 10.7270/Q29022BG
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM504232
PNG
((R)-N-(2-(2-Fluoro-3-hydroxy- 3-methylbutyl)-6-iso...)
Show SMILES CC(C)Oc1cc2C(=O)N(C[C@@H](F)C(C)(C)O)Cc2cc1NC(=O)c1cnn2cc(C)cnc12 |r|
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 0.420n/an/an/an/an/an/an/an/a


TBA

Assay Description
The IRAK4 reaction conditions were optimized using an IRAK1-derived peptide (sequence H-KKARFSRFAGSSPSQSSMVAR) to provide a linear reaction rate over...

Citation and Details

BindingDB Entry DOI: 10.7270/Q24B34FX
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM21173
PNG
(1,3-dipropyl-8-cyclopentylxanthine | 8-cyclopentyl...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CCCC1
Show InChI InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)
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 0.470n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Antagonist activity against adenosine A1 receptor in human platelets

J Med Chem 33: 1906-10 (1990)


BindingDB Entry DOI: 10.7270/Q22F7MD6
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM504234
PNG
(US11034698, Example 83 | US11034698, Example 84)
Show SMILES CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(O[C@@H]3CCOC3)cc2C1=O |r|
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 0.490n/an/an/an/an/an/an/an/a


TBA

Assay Description
The IRAK4 reaction conditions were optimized using an IRAK1-derived peptide (sequence H-KKARFSRFAGSSPSQSSMVAR) to provide a linear reaction rate over...

Citation and Details

BindingDB Entry DOI: 10.7270/Q24B34FX
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM504239
PNG
((R)-N-(6-(Difluoromethoxy)-2- (2-fluoro-3-hydroxy-...)
Show SMILES CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(OC(F)F)cc2C1=O |r|
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 0.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
The IRAK4 reaction conditions were optimized using an IRAK1-derived peptide (sequence H-KKARFSRFAGSSPSQSSMVAR) to provide a linear reaction rate over...

Citation and Details

BindingDB Entry DOI: 10.7270/Q24B34FX
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM504218
PNG
(N-[6-(3-Chlorocyclobutoxy)-2- [(2R)-2-fluoro-3-hyd...)
Show SMILES CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(O[C@@H]3C[C@H](Cl)C3)cc2C1=O |r,wU:26.27,28.30,wD:4.4,(-7.2,.34,;-7.24,1.88,;-8.73,1.48,;-8.01,3.22,;-5.7,1.88,;-4.93,3.22,;-4.93,.55,;-3.39,.55,;-2.49,1.79,;-1.02,1.32,;.31,2.09,;1.64,1.32,;2.98,2.09,;2.98,3.63,;1.64,4.4,;4.31,4.4,;4.47,5.93,;5.98,6.25,;6.75,4.92,;8.25,4.6,;8.73,3.13,;7.7,1.99,;6.19,2.31,;5.72,3.77,;1.64,-.22,;2.98,-.99,;2.98,-2.53,;1.89,-3.62,;2.98,-4.71,;2.98,-6.25,;4.07,-3.62,;.31,-.99,;-1.02,-.22,;-2.49,-.7,;-2.96,-2.16,)|
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 0.510n/an/an/an/an/an/an/an/a


TBA

Assay Description
The IRAK4 reaction conditions were optimized using an IRAK1-derived peptide (sequence H-KKARFSRFAGSSPSQSSMVAR) to provide a linear reaction rate over...

Citation and Details

BindingDB Entry DOI: 10.7270/Q24B34FX
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))		BDBM179992
PNG
(US9676720, Example 2)
Show SMILES C\C=C\c1cccc(c1)-c1ccc(CN(Cc2cccc(NCC(O)=O)n2)S(=O)(=O)c2ccccn2)cc1
Show InChI InChI=1S/C29H28N4O4S/c1-2-7-22-8-5-9-25(18-22)24-15-13-23(14-16-24)20-33(38(36,37)28-12-3-4-17-30-28)21-26-10-6-11-27(32-26)31-19-29(34)35/h2-18H,19-21H2,1H3,(H,31,32)(H,34,35)/b7-2+
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 0.530n/an/an/an/an/an/a6.0n/a



UBE INDUSTRIES, LTD.

US Patent


Assay Description
Measurement of EP2 receptor binding action was performed in accordance with the method of Abramovitz et al. (Biochimica et Biophysica Acta, 1483, 285...

US Patent US9676720 (2017)


BindingDB Entry DOI: 10.7270/Q2057D39
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM504238
PNG
((R)-N-(2-(2-Fluoro-3-hydroxy- 3-methylbutyl)-6-(ox...)
Show SMILES CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(OC3COC3)cc2C1=O |r|
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 0.590n/an/an/an/an/an/an/an/a


TBA

Assay Description
The IRAK4 reaction conditions were optimized using an IRAK1-derived peptide (sequence H-KKARFSRFAGSSPSQSSMVAR) to provide a linear reaction rate over...

Citation and Details

BindingDB Entry DOI: 10.7270/Q24B34FX
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))		BDBM179995
PNG
(US9676720, Example 7)
Show SMILES CCOc1cccc(c1)-c1ccc(CN(Cc2cccc(NCC(O)=O)n2)S(=O)(=O)c2ccccn2)cc1
Show InChI InChI=1S/C28H28N4O5S/c1-2-37-25-9-5-7-23(17-25)22-14-12-21(13-15-22)19-32(38(35,36)27-11-3-4-16-29-27)20-24-8-6-10-26(31-24)30-18-28(33)34/h3-17H,2,18-20H2,1H3,(H,30,31)(H,33,34)
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 0.610n/an/an/an/an/an/a6.0n/a



UBE INDUSTRIES, LTD.

US Patent


Assay Description
Measurement of EP2 receptor binding action was performed in accordance with the method of Abramovitz et al. (Biochimica et Biophysica Acta, 1483, 285...

US Patent US9676720 (2017)


BindingDB Entry DOI: 10.7270/Q2057D39
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM504241
PNG
((R)-N-(6-(tert-Butoxy)-2-(2- fluoro-3-hydroxy-3- m...)
Show SMILES CC(C)(C)Oc1cc2C(=O)N(C[C@@H](F)C(C)(C)O)Cc2cc1NC(=O)c1cnn2cccnc12 |r|
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US Patent
 0.610n/an/an/an/an/an/an/an/a


TBA

Assay Description
The IRAK4 reaction conditions were optimized using an IRAK1-derived peptide (sequence H-KKARFSRFAGSSPSQSSMVAR) to provide a linear reaction rate over...

Citation and Details

BindingDB Entry DOI: 10.7270/Q24B34FX
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM504267
PNG
((R)-N-(2-(2-Fluoro-3-hydroxy- 3-methylbutyl)-1-oxo...)
Show SMILES CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(OCC(F)(F)F)cc2C1=O |r|
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 0.630n/an/an/an/an/an/an/an/a


TBA

Assay Description
The IRAK4 reaction conditions were optimized using an IRAK1-derived peptide (sequence H-KKARFSRFAGSSPSQSSMVAR) to provide a linear reaction rate over...

Citation and Details

BindingDB Entry DOI: 10.7270/Q24B34FX
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM504228
PNG
((R)-N-(6-Cyclopropoxy-2-(2- fluoro-3-hydroxy-3- me...)
Show SMILES CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(OC3CC3)cc2C1=O |r|
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 0.630n/an/an/an/an/an/an/an/a


TBA

Assay Description
The IRAK4 reaction conditions were optimized using an IRAK1-derived peptide (sequence H-KKARFSRFAGSSPSQSSMVAR) to provide a linear reaction rate over...

Citation and Details

BindingDB Entry DOI: 10.7270/Q24B34FX
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM504220
PNG
(US11034698, Example 66 | US11034698, Example 67)
Show SMILES CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(O[C@H]3CC[C@@H](O)C3)cc2C1=O |r|
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 0.670n/an/an/an/an/an/an/an/a


TBA

Assay Description
The IRAK4 reaction conditions were optimized using an IRAK1-derived peptide (sequence H-KKARFSRFAGSSPSQSSMVAR) to provide a linear reaction rate over...

Citation and Details

BindingDB Entry DOI: 10.7270/Q24B34FX
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))		BDBM480659
PNG
(N-[6-morpholino-1-oxo-2-[rac- (2R)-2-fluoro-3-hydr...)
Show SMILES CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3coc(n3)-c3ccncc3)c(cc2C1=O)N1CCOCC1 |r|
Show InChI InChI=1S/C26H28FN5O5/c1-26(2,35)22(27)14-32-13-17-11-19(21(12-18(17)25(32)34)31-7-9-36-10-8-31)29-23(33)20-15-37-24(30-20)16-3-5-28-6-4-16/h3-6,11-12,15,22,35H,7-10,13-14H2,1-2H3,(H,29,33)/t22-/m1/s1
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 0.680n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
Kinase activities were assayed using the Transcreener-Fluorecescence polarization platform (BelBrook Labs, Madison, Wis., USA) that measures amounts ...

US Patent US10899772 (2021)


BindingDB Entry DOI: 10.7270/Q2CC13SR
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM504224
PNG
((R)-N-(2-(2-Fluoro-3-hydroxy- 3-methylbutyl)-1-oxo...)
Show SMILES CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(OC3CCNCC3)cc2C1=O |r|
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 0.700n/an/an/an/an/an/an/an/a


TBA

Assay Description
The IRAK4 reaction conditions were optimized using an IRAK1-derived peptide (sequence H-KKARFSRFAGSSPSQSSMVAR) to provide a linear reaction rate over...

Citation and Details

BindingDB Entry DOI: 10.7270/Q24B34FX
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM504234
PNG
(US11034698, Example 83 | US11034698, Example 84)
Show SMILES CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(O[C@@H]3CCOC3)cc2C1=O |r|
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 0.710n/an/an/an/an/an/an/an/a


TBA

Assay Description
The IRAK4 reaction conditions were optimized using an IRAK1-derived peptide (sequence H-KKARFSRFAGSSPSQSSMVAR) to provide a linear reaction rate over...

Citation and Details

BindingDB Entry DOI: 10.7270/Q24B34FX
More data for this
Ligand-Target Pair
Gastrin-releasing peptide receptor


(RAT)		BDBM85480
PNG
((3-Ph-Pr6)His7,DAla11,DPro13,Psi13-14,Phe14-Bn(6-1...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](N)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1CN[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C57H76N14O9/c1-33(2)49(56(79)66-34(3)51(74)69-47(28-39-30-61-32-64-39)57(80)71-25-13-18-40(71)31-63-45(50(60)73)26-37-16-9-6-10-17-37)70-52(75)35(4)65-55(78)46(27-38-29-62-43-20-12-11-19-41(38)43)68-54(77)44(23-24-48(59)72)67-53(76)42(58)22-21-36-14-7-5-8-15-36/h5-12,14-17,19-20,29-30,32-35,40,42,44-47,49,62-63H,13,18,21-28,31,58H2,1-4H3,(H2,59,72)(H2,60,73)(H,61,64)(H,65,78)(H,66,79)(H,67,76)(H,68,77)(H,69,74)(H,70,75)/t34-,35-,40-,42+,44-,45-,46-,47-,49-/m0/s1
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 0.740n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by PDSP Ki Database




Biochemistry 38: 7307-20 (1999)


Article DOI: 10.1021/bi990204w
BindingDB Entry DOI: 10.7270/Q29022BG
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))		BDBM180045
PNG
(US9676720, Comparative example 16)
Show SMILES CC#Cc1ccccc1-c1ccc(CN(Cc2cccc(NCC(O)=O)n2)S(=O)(=O)c2ccccn2)cc1
Show InChI InChI=1S/C29H26N4O4S/c1-2-8-23-9-3-4-11-26(23)24-16-14-22(15-17-24)20-33(38(36,37)28-13-5-6-18-30-28)21-25-10-7-12-27(32-25)31-19-29(34)35/h3-7,9-18H,19-21H2,1H3,(H,31,32)(H,34,35)
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 0.75n/an/an/an/an/an/a6.0n/a



UBE INDUSTRIES, LTD.

US Patent


Assay Description
Measurement of EP2 receptor binding action was performed in accordance with the method of Abramovitz et al. (Biochimica et Biophysica Acta, 1483, 285...

US Patent US9676720 (2017)


BindingDB Entry DOI: 10.7270/Q2057D39
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))		BDBM179994
PNG
(US9676720, Example 6)
Show SMILES CC#Cc1cccc(c1)-c1ccc(CN(Cc2cccc(NCC(O)=O)n2)S(=O)(=O)c2cccnc2)cc1
Show InChI InChI=1S/C29H26N4O4S/c1-2-6-22-7-3-8-25(17-22)24-14-12-23(13-15-24)20-33(38(36,37)27-10-5-16-30-18-27)21-26-9-4-11-28(32-26)31-19-29(34)35/h3-5,7-18H,19-21H2,1H3,(H,31,32)(H,34,35)
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 0.75n/an/an/an/an/an/a6.0n/a



UBE INDUSTRIES, LTD.

US Patent


Assay Description
Measurement of EP2 receptor binding action was performed in accordance with the method of Abramovitz et al. (Biochimica et Biophysica Acta, 1483, 285...

US Patent US9676720 (2017)


BindingDB Entry DOI: 10.7270/Q2057D39
More data for this
Ligand-Target Pair
Gastrin-releasing peptide receptor


(RAT)		BDBM85500
PNG
(Bombesin,Phe13)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)C(C)C)C(N)=O |wU:85.96,77.85,8.16,4.4,33.35,56.65,19.27,wD:96.105,42.56,65.73,105.108,37.39,(24.84,-22.59,;25.32,-21.13,;24.29,-19.98,;24.77,-18.52,;23.74,-17.37,;24.22,-15.91,;25.72,-15.59,;26.75,-16.74,;26.2,-14.13,;27.71,-13.81,;28.74,-14.96,;28.74,-16.5,;30.07,-17.27,;31.4,-16.5,;31.4,-14.96,;30.07,-14.19,;25.17,-12.98,;25.65,-11.52,;27.16,-11.2,;24.62,-10.37,;25.1,-8.91,;26.61,-8.59,;27.75,-9.62,;29.09,-8.86,;28.77,-7.35,;27.24,-7.19,;23.12,-10.69,;22.09,-9.54,;22.57,-8.08,;20.58,-9.86,;19.55,-8.72,;18.04,-9.03,;17.57,-10.5,;17.02,-7.89,;15.51,-8.2,;14.48,-7.06,;14.96,-5.59,;12.97,-7.38,;12.5,-8.84,;11.95,-6.23,;10.44,-6.55,;9.96,-8.01,;9.41,-5.4,;7.9,-5.72,;7.42,-7.18,;8.32,-8.42,;7.42,-9.66,;5.97,-9.19,;4.63,-9.96,;3.3,-9.19,;3.3,-7.65,;4.63,-6.88,;5.97,-7.65,;9.89,-3.94,;8.86,-2.79,;7.35,-3.11,;9.34,-1.33,;10.85,-1.01,;11.32,.45,;12.83,.77,;13.31,2.24,;13.86,-.37,;8.31,-.18,;8.79,1.28,;10.3,1.6,;7.76,2.43,;6.25,2.11,;5.22,3.26,;3.72,2.94,;5.7,4.72,;8.24,3.89,;9.75,4.21,;10.77,3.06,;10.22,5.67,;11.73,5.99,;12.21,7.46,;11.18,8.6,;13.72,7.77,;14.74,6.63,;16.25,6.94,;17.28,5.8,;16.73,8.41,;14.19,9.24,;13.17,10.38,;11.66,10.07,;13.64,11.85,;15.15,12.17,;15.63,13.63,;17.14,13.95,;17.62,15.41,;19.12,15.73,;19.6,17.19,;20.15,14.58,;12.62,12.99,;13.09,14.46,;14.6,14.78,;12.07,15.6,;10.56,15.29,;9.53,16.43,;8.02,16.11,;7,17.26,;7.55,14.65,;12.54,17.07,;11.52,18.21,;10.01,17.9,;11.99,19.68,;11.09,20.93,;12,22.17,;13.46,21.69,;14.71,22.59,;13.46,20.15,;17.5,-6.42,;19,-6.11,;16.47,-5.28,;22.23,-17.69,;21.75,-19.16,;21.2,-16.55,)|
Show InChI InChI=1S/C74H108N24O18S/c1-37(2)27-50(95-65(108)46(17-12-25-82-74(79)80)92-67(110)48(18-21-55(75)99)93-66(109)47-20-23-58(102)88-47)64(107)84-34-59(103)90-54(31-57(77)101)72(115)94-49(19-22-56(76)100)68(111)97-52(29-41-32-83-44-16-11-10-15-43(41)44)69(112)87-39(5)63(106)98-61(38(3)4)73(116)85-35-60(104)89-53(30-42-33-81-36-86-42)71(114)96-51(28-40-13-8-7-9-14-40)70(113)91-45(62(78)105)24-26-117-6/h7-11,13-16,32-33,36-39,45-54,61,83H,12,17-31,34-35H2,1-6H3,(H2,75,99)(H2,76,100)(H2,77,101)(H2,78,105)(H,81,86)(H,84,107)(H,85,116)(H,87,112)(H,88,102)(H,89,104)(H,90,103)(H,91,113)(H,92,110)(H,93,109)(H,94,115)(H,95,108)(H,96,114)(H,97,111)(H,98,106)(H4,79,80,82)/t39-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,61-/m0/s1
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 0.770n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by PDSP Ki Database




Biochemistry 38: 7307-20 (1999)


Article DOI: 10.1021/bi990204w
BindingDB Entry DOI: 10.7270/Q29022BG
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))		BDBM179998
PNG
(US9676720, Example 11)
Show SMILES CCOc1cccc(c1)-c1ccc(CN(Cc2cccc(NCC(O)=O)n2)S(=O)(=O)c2cccs2)cc1
Show InChI InChI=1S/C27H27N3O5S2/c1-2-35-24-8-3-6-22(16-24)21-13-11-20(12-14-21)18-30(37(33,34)27-10-5-15-36-27)19-23-7-4-9-25(29-23)28-17-26(31)32/h3-16H,2,17-19H2,1H3,(H,28,29)(H,31,32)
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 0.790n/an/an/an/an/an/a6.0n/a



UBE INDUSTRIES, LTD.

US Patent


Assay Description
Measurement of EP2 receptor binding action was performed in accordance with the method of Abramovitz et al. (Biochimica et Biophysica Acta, 1483, 285...

US Patent US9676720 (2017)


BindingDB Entry DOI: 10.7270/Q2057D39
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))		BDBM179993
PNG
(US9676720, Example 4)
Show SMILES CC#Cc1cccc(c1)-c1ccc(CN(Cc2cccc(NCC(O)=O)n2)S(=O)(=O)c2ccccn2)cc1
Show InChI InChI=1S/C29H26N4O4S/c1-2-7-22-8-5-9-25(18-22)24-15-13-23(14-16-24)20-33(38(36,37)28-12-3-4-17-30-28)21-26-10-6-11-27(32-26)31-19-29(34)35/h3-6,8-18H,19-21H2,1H3,(H,31,32)(H,34,35)
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UBE INDUSTRIES, LTD.

US Patent


Assay Description
Measurement of EP2 receptor binding action was performed in accordance with the method of Abramovitz et al. (Biochimica et Biophysica Acta, 1483, 285...

US Patent US9676720 (2017)


BindingDB Entry DOI: 10.7270/Q2057D39
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))		BDBM179996
PNG
(US9676720, Example 9)
Show SMILES CCOc1cccc(c1)-c1ccc(CN(Cc2cccc(NCC(O)=O)n2)S(=O)(=O)c2cccnc2)cc1
Show InChI InChI=1S/C28H28N4O5S/c1-2-37-25-8-3-6-23(16-25)22-13-11-21(12-14-22)19-32(38(35,36)26-9-5-15-29-17-26)20-24-7-4-10-27(31-24)30-18-28(33)34/h3-17H,2,18-20H2,1H3,(H,30,31)(H,33,34)
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UBE INDUSTRIES, LTD.

US Patent


Assay Description
Measurement of EP2 receptor binding action was performed in accordance with the method of Abramovitz et al. (Biochimica et Biophysica Acta, 1483, 285...

US Patent US9676720 (2017)


BindingDB Entry DOI: 10.7270/Q2057D39
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))		BDBM480678
PNG
(N-[6-isopropoxy-1-oxo-2-[rac- (2R)-2-fluoro-3-hydr...)
Show SMILES CC(C)Oc1cc2C(=O)N(C[C@@H](F)C(C)(C)O)Cc2cc1NC(=O)c1cnc2cc(C)cnn12 |r|
Show InChI InChI=1S/C24H28FN5O4/c1-13(2)34-19-8-16-15(11-29(23(16)32)12-20(25)24(4,5)33)7-17(19)28-22(31)18-10-26-21-6-14(3)9-27-30(18)21/h6-10,13,20,33H,11-12H2,1-5H3,(H,28,31)/t20-/m1/s1
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 0.820n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
Kinase activities were assayed using the Transcreener-Fluorecescence polarization platform (BelBrook Labs, Madison, Wis., USA) that measures amounts ...

US Patent US10899772 (2021)


BindingDB Entry DOI: 10.7270/Q2CC13SR
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM504202
PNG
((R)-N-(6-Methoxy-2,2-dimethyl- 2,3-dihydrobenzofur...)
Show SMILES COc1cc2OC(C)(C)Cc2cc1NC(=O)c1cnn2ccc(N[C@@H]3CCCNC3)nc12 |r|
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 0.870n/an/an/an/an/an/an/an/a


TBA

Assay Description
The IRAK4 reaction conditions were optimized using an IRAK1-derived peptide (sequence H-KKARFSRFAGSSPSQSSMVAR) to provide a linear reaction rate over...

Citation and Details

BindingDB Entry DOI: 10.7270/Q24B34FX
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))		BDBM180000
PNG
(US9676720, Example 14)
Show SMILES CC#Cc1cccc(c1)-c1ccc(CN(Cc2cccc(NCC(O)=O)n2)S(=O)(=O)c2cccs2)cc1
Show InChI InChI=1S/C28H25N3O4S2/c1-2-6-21-7-3-8-24(17-21)23-14-12-22(13-15-23)19-31(37(34,35)28-11-5-16-36-28)20-25-9-4-10-26(30-25)29-18-27(32)33/h3-5,7-17H,18-20H2,1H3,(H,29,30)(H,32,33)
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 0.900n/an/an/an/an/an/a6.0n/a



UBE INDUSTRIES, LTD.

US Patent


Assay Description
Measurement of EP2 receptor binding action was performed in accordance with the method of Abramovitz et al. (Biochimica et Biophysica Acta, 1483, 285...

US Patent US9676720 (2017)


BindingDB Entry DOI: 10.7270/Q2057D39
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))		BDBM179999
PNG
(US9676720, Example 12)
Show SMILES CCOc1cccc(n1)-c1ccc(CN(Cc2cccc(NCC(O)=O)n2)S(=O)(=O)c2ccccn2)cc1
Show InChI InChI=1S/C27H27N5O5S/c1-2-37-25-10-6-8-23(31-25)21-14-12-20(13-15-21)18-32(38(35,36)26-11-3-4-16-28-26)19-22-7-5-9-24(30-22)29-17-27(33)34/h3-16H,2,17-19H2,1H3,(H,29,30)(H,33,34)
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 0.940n/an/an/an/an/an/a6.0n/a



UBE INDUSTRIES, LTD.

US Patent


Assay Description
Measurement of EP2 receptor binding action was performed in accordance with the method of Abramovitz et al. (Biochimica et Biophysica Acta, 1483, 285...

US Patent US9676720 (2017)


BindingDB Entry DOI: 10.7270/Q2057D39
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))		BDBM180002
PNG
(US9676720, Example 16)
Show SMILES CC#Cc1cccc(c1)-c1ccc(CN(Cc2cccc(NCC(O)=O)n2)S(=O)(=O)c2ccccc2)cc1
Show InChI InChI=1S/C30H27N3O4S/c1-2-8-23-9-6-10-26(19-23)25-17-15-24(16-18-25)21-33(38(36,37)28-12-4-3-5-13-28)22-27-11-7-14-29(32-27)31-20-30(34)35/h3-7,9-19H,20-22H2,1H3,(H,31,32)(H,34,35)
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 0.950n/an/an/an/an/an/a6.0n/a



UBE INDUSTRIES, LTD.

US Patent


Assay Description
Measurement of EP2 receptor binding action was performed in accordance with the method of Abramovitz et al. (Biochimica et Biophysica Acta, 1483, 285...

US Patent US9676720 (2017)


BindingDB Entry DOI: 10.7270/Q2057D39
More data for this
Ligand-Target Pair
Bombesin


(Frog)		BDBM85500
PNG
(Bombesin,Phe13)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)C(C)C)C(N)=O |wU:85.96,77.85,8.16,4.4,33.35,56.65,19.27,wD:96.105,42.56,65.73,105.108,37.39,(24.84,-22.59,;25.32,-21.13,;24.29,-19.98,;24.77,-18.52,;23.74,-17.37,;24.22,-15.91,;25.72,-15.59,;26.75,-16.74,;26.2,-14.13,;27.71,-13.81,;28.74,-14.96,;28.74,-16.5,;30.07,-17.27,;31.4,-16.5,;31.4,-14.96,;30.07,-14.19,;25.17,-12.98,;25.65,-11.52,;27.16,-11.2,;24.62,-10.37,;25.1,-8.91,;26.61,-8.59,;27.75,-9.62,;29.09,-8.86,;28.77,-7.35,;27.24,-7.19,;23.12,-10.69,;22.09,-9.54,;22.57,-8.08,;20.58,-9.86,;19.55,-8.72,;18.04,-9.03,;17.57,-10.5,;17.02,-7.89,;15.51,-8.2,;14.48,-7.06,;14.96,-5.59,;12.97,-7.38,;12.5,-8.84,;11.95,-6.23,;10.44,-6.55,;9.96,-8.01,;9.41,-5.4,;7.9,-5.72,;7.42,-7.18,;8.32,-8.42,;7.42,-9.66,;5.97,-9.19,;4.63,-9.96,;3.3,-9.19,;3.3,-7.65,;4.63,-6.88,;5.97,-7.65,;9.89,-3.94,;8.86,-2.79,;7.35,-3.11,;9.34,-1.33,;10.85,-1.01,;11.32,.45,;12.83,.77,;13.31,2.24,;13.86,-.37,;8.31,-.18,;8.79,1.28,;10.3,1.6,;7.76,2.43,;6.25,2.11,;5.22,3.26,;3.72,2.94,;5.7,4.72,;8.24,3.89,;9.75,4.21,;10.77,3.06,;10.22,5.67,;11.73,5.99,;12.21,7.46,;11.18,8.6,;13.72,7.77,;14.74,6.63,;16.25,6.94,;17.28,5.8,;16.73,8.41,;14.19,9.24,;13.17,10.38,;11.66,10.07,;13.64,11.85,;15.15,12.17,;15.63,13.63,;17.14,13.95,;17.62,15.41,;19.12,15.73,;19.6,17.19,;20.15,14.58,;12.62,12.99,;13.09,14.46,;14.6,14.78,;12.07,15.6,;10.56,15.29,;9.53,16.43,;8.02,16.11,;7,17.26,;7.55,14.65,;12.54,17.07,;11.52,18.21,;10.01,17.9,;11.99,19.68,;11.09,20.93,;12,22.17,;13.46,21.69,;14.71,22.59,;13.46,20.15,;17.5,-6.42,;19,-6.11,;16.47,-5.28,;22.23,-17.69,;21.75,-19.16,;21.2,-16.55,)|
Show InChI InChI=1S/C74H108N24O18S/c1-37(2)27-50(95-65(108)46(17-12-25-82-74(79)80)92-67(110)48(18-21-55(75)99)93-66(109)47-20-23-58(102)88-47)64(107)84-34-59(103)90-54(31-57(77)101)72(115)94-49(19-22-56(76)100)68(111)97-52(29-41-32-83-44-16-11-10-15-43(41)44)69(112)87-39(5)63(106)98-61(38(3)4)73(116)85-35-60(104)89-53(30-42-33-81-36-86-42)71(114)96-51(28-40-13-8-7-9-14-40)70(113)91-45(62(78)105)24-26-117-6/h7-11,13-16,32-33,36-39,45-54,61,83H,12,17-31,34-35H2,1-6H3,(H2,75,99)(H2,76,100)(H2,77,101)(H2,78,105)(H,81,86)(H,84,107)(H,85,116)(H,87,112)(H,88,102)(H,89,104)(H,90,103)(H,91,113)(H,92,110)(H,93,109)(H,94,115)(H,95,108)(H,96,114)(H,97,111)(H,98,106)(H4,79,80,82)/t39-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,61-/m0/s1
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 0.960n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by PDSP Ki Database




Biochemistry 38: 7307-20 (1999)


Article DOI: 10.1021/bi990204w
BindingDB Entry DOI: 10.7270/Q29022BG
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM504230
PNG
((R)-N-(2-(2-Fluoro-3-hydroxy- 3-methylbutyl)-6-(ox...)
Show SMILES CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(OCC3COC3)cc2C1=O |r|
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 0.970n/an/an/an/an/an/an/an/a


TBA

Assay Description
The IRAK4 reaction conditions were optimized using an IRAK1-derived peptide (sequence H-KKARFSRFAGSSPSQSSMVAR) to provide a linear reaction rate over...

Citation and Details

BindingDB Entry DOI: 10.7270/Q24B34FX
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))		BDBM179997
PNG
(US9676720, Example 10)
Show SMILES CCOc1cccc(c1)-c1ccc(CN(Cc2cccc(NCC(O)=O)n2)S(=O)(=O)c2ccccc2)cc1
Show InChI InChI=1S/C29H29N3O5S/c1-2-37-26-10-6-8-24(18-26)23-16-14-22(15-17-23)20-32(38(35,36)27-11-4-3-5-12-27)21-25-9-7-13-28(31-25)30-19-29(33)34/h3-18H,2,19-21H2,1H3,(H,30,31)(H,33,34)
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 0.970n/an/an/an/an/an/a6.0n/a



UBE INDUSTRIES, LTD.

US Patent


Assay Description
Measurement of EP2 receptor binding action was performed in accordance with the method of Abramovitz et al. (Biochimica et Biophysica Acta, 1483, 285...

US Patent US9676720 (2017)


BindingDB Entry DOI: 10.7270/Q2057D39
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM504231
PNG
((R)-N-(6-(Cyclopentyloxy)-2-(2- fluoro-3-hydroxy-3...)
Show SMILES CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(OC3CCCC3)cc2C1=O |r|
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 0.970n/an/an/an/an/an/an/an/a


TBA

Assay Description
The IRAK4 reaction conditions were optimized using an IRAK1-derived peptide (sequence H-KKARFSRFAGSSPSQSSMVAR) to provide a linear reaction rate over...

Citation and Details

BindingDB Entry DOI: 10.7270/Q24B34FX
More data for this
Ligand-Target Pair
Gastrin-releasing peptide receptor


(RAT)		BDBM85488
PNG
(DPhe6,BetaAla11,Phe13,Nle14-Bn(6-14))
Show SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](N)Cc1ccccc1)C(C)C)C(N)=O
Show InChI InChI=1S/C57H76N14O10/c1-6-7-21-42(49(60)73)66-55(79)44(26-36-18-12-9-13-19-36)69-56(80)46(28-38-30-61-31-63-38)68-50(74)33(4)65-57(81)48(32(2)3)71-51(75)34(5)64-54(78)45(27-37-29-62-41-22-15-14-20-39(37)41)70-53(77)43(23-24-47(59)72)67-52(76)40(58)25-35-16-10-8-11-17-35/h8-20,22,29-34,40,42-46,48,62H,6-7,21,23-28,58H2,1-5H3,(H2,59,72)(H2,60,73)(H,61,63)(H,64,78)(H,65,81)(H,66,79)(H,67,76)(H,68,74)(H,69,80)(H,70,77)(H,71,75)/t33-,34-,40+,42-,43-,44-,45-,46-,48-/m0/s1
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 0.990n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by PDSP Ki Database




Biochemistry 38: 7307-20 (1999)


Article DOI: 10.1021/bi990204w
BindingDB Entry DOI: 10.7270/Q29022BG
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))		BDBM180003
PNG
(US9676720, Example 18)
Show SMILES CC#Cc1cccc(c1)-c1ccc(CN(Cc2cccc(NCC(O)=O)n2)S(=O)(=O)c2ccsc2)cc1
Show InChI InChI=1S/C28H25N3O4S2/c1-2-5-21-6-3-7-24(16-21)23-12-10-22(11-13-23)18-31(37(34,35)26-14-15-36-20-26)19-25-8-4-9-27(30-25)29-17-28(32)33/h3-4,6-16,20H,17-19H2,1H3,(H,29,30)(H,32,33)
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 0.990n/an/an/an/an/an/a6.0n/a



UBE INDUSTRIES, LTD.

US Patent


Assay Description
Measurement of EP2 receptor binding action was performed in accordance with the method of Abramovitz et al. (Biochimica et Biophysica Acta, 1483, 285...

US Patent US9676720 (2017)


BindingDB Entry DOI: 10.7270/Q2057D39
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM504225
PNG
(US11034698, Example 71 | US11034698, Example 72)
Show SMILES CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(OC[C@@H]3CNC(=O)C3)cc2C1=O |r|
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 1n/an/an/an/an/an/an/an/a


TBA

Assay Description
The IRAK4 reaction conditions were optimized using an IRAK1-derived peptide (sequence H-KKARFSRFAGSSPSQSSMVAR) to provide a linear reaction rate over...

Citation and Details

BindingDB Entry DOI: 10.7270/Q24B34FX
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM504214
PNG
((R)-N-(2-(2-Fluoro-3-hydroxy- 3-methylbutyl)-6-((1...)
Show SMILES Cn1cc(COc2cc3C(=O)N(C[C@@H](F)C(C)(C)O)Cc3cc2NC(=O)c2cnn3cccnc23)cn1 |r|
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 1.10n/an/an/an/an/an/an/an/a


TBA

Assay Description
The IRAK4 reaction conditions were optimized using an IRAK1-derived peptide (sequence H-KKARFSRFAGSSPSQSSMVAR) to provide a linear reaction rate over...

Citation and Details

BindingDB Entry DOI: 10.7270/Q24B34FX
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM504220
PNG
(US11034698, Example 66 | US11034698, Example 67)
Show SMILES CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(O[C@H]3CC[C@@H](O)C3)cc2C1=O |r|
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 1.10n/an/an/an/an/an/an/an/a


TBA

Assay Description
The IRAK4 reaction conditions were optimized using an IRAK1-derived peptide (sequence H-KKARFSRFAGSSPSQSSMVAR) to provide a linear reaction rate over...

Citation and Details

BindingDB Entry DOI: 10.7270/Q24B34FX
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))		BDBM480682
PNG
(N-[6-morpholino-1-oxo-2-[rac- (2R)-2-fluoro-3-hydr...)
Show SMILES CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cccc4[nH]cnc34)c(cc2C1=O)N1CCOCC1 |r|
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 1.10n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
Kinase activities were assayed using the Transcreener-Fluorecescence polarization platform (BelBrook Labs, Madison, Wis., USA) that measures amounts ...

US Patent US10899772 (2021)


BindingDB Entry DOI: 10.7270/Q2CC13SR
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))		BDBM480668
PNG
(N-[6-(dimethylamino)-1-oxo- 2-[rac-(2R)-2-fluoro-3...)
Show SMILES CN(C)c1cc2C(=O)N(C[C@@H](F)C(C)(C)O)Cc2cc1NC(=O)c1cccc(n1)C(F)(F)F |r|
Show InChI InChI=1S/C22H24F4N4O3/c1-21(2,33)17(23)11-30-10-12-8-15(16(29(3)4)9-13(12)20(30)32)28-19(31)14-6-5-7-18(27-14)22(24,25)26/h5-9,17,33H,10-11H2,1-4H3,(H,28,31)/t17-/m1/s1
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 1.10n/an/an/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
Kinase activities were assayed using the Transcreener-Fluorecescence polarization platform (BelBrook Labs, Madison, Wis., USA) that measures amounts ...

US Patent US10899772 (2021)


BindingDB Entry DOI: 10.7270/Q2CC13SR
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))		BDBM180020
PNG
(US9676720, Comparative example 8)
Show SMILES CCCc1cccc(c1)-c1ccc(CN(Cc2cccc(NCC(O)=O)n2)S(=O)(=O)c2ccccn2)cc1
Show InChI InChI=1S/C29H30N4O4S/c1-2-7-22-8-5-9-25(18-22)24-15-13-23(14-16-24)20-33(38(36,37)28-12-3-4-17-30-28)21-26-10-6-11-27(32-26)31-19-29(34)35/h3-6,8-18H,2,7,19-21H2,1H3,(H,31,32)(H,34,35)
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 1.10n/an/an/an/an/an/a6.0n/a



UBE INDUSTRIES, LTD.

US Patent


Assay Description
Measurement of EP2 receptor binding action was performed in accordance with the method of Abramovitz et al. (Biochimica et Biophysica Acta, 1483, 285...

US Patent US9676720 (2017)


BindingDB Entry DOI: 10.7270/Q2057D39
More data for this
Ligand-Target Pair
Bombesin


(Frog)		BDBM85498
PNG
(CAS_5486808 | Litorin | NSC_5486808)
Show SMILES CSCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)C(NC(=O)C(C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(N)=O)NC(=O)C1CCC(=O)N1)C(C)C)C(N)=O
Show InChI InChI=1S/C51H68N14O11S/c1-27(2)43(51(76)56-25-42(68)60-39(22-31-24-54-26-57-31)50(75)63-37(20-29-10-6-5-7-11-29)49(74)61-34(44(53)69)18-19-77-4)65-45(70)28(3)58-48(73)38(21-30-23-55-33-13-9-8-12-32(30)33)64-47(72)36(14-16-40(52)66)62-46(71)35-15-17-41(67)59-35/h5-13,23-24,26-28,34-39,43,55H,14-22,25H2,1-4H3,(H2,52,66)(H2,53,69)(H,54,57)(H,56,76)(H,58,73)(H,59,67)(H,60,68)(H,61,74)(H,62,71)(H,63,75)(H,64,72)(H,65,70)
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 1.20n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by PDSP Ki Database




Biochemistry 38: 7307-20 (1999)


Article DOI: 10.1021/bi990204w
BindingDB Entry DOI: 10.7270/Q29022BG
More data for this
Ligand-Target Pair
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