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Compile Data Set for Download or QSAR

Found 266 hits with Last Name = 'takada' and Initial = 'y'   
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
Sphingosine 1-phosphate receptor 5


(Homo sapiens (Human))		BDBM50250631
PNG
(CHEMBL4093489)
Show SMILES CCCc1ccc(COc2ccc3C(C)=C(CN4CC(C4)C(O)=O)CCc3c2)c(OC)c1 |t:14|
Show InChI InChI=1S/C27H33NO4/c1-4-5-19-6-7-22(26(12-19)31-3)17-32-24-10-11-25-18(2)21(9-8-20(25)13-24)14-28-15-23(16-28)27(29)30/h6-7,10-13,23H,4-5,8-9,14-17H2,1-3H3,(H,29,30)
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 0.574n/an/an/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [33P]-S1P from human S1P5 receptor expressed in CHO-K1 cells after 60 mins by scintillation counting method

J Med Chem 60: 9508-9530 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00785
BindingDB Entry DOI: 10.7270/Q2J968SK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50250631
PNG
(CHEMBL4093489)
Show SMILES CCCc1ccc(COc2ccc3C(C)=C(CN4CC(C4)C(O)=O)CCc3c2)c(OC)c1 |t:14|
Show InChI InChI=1S/C27H33NO4/c1-4-5-19-6-7-22(26(12-19)31-3)17-32-24-10-11-25-18(2)21(9-8-20(25)13-24)14-28-15-23(16-28)27(29)30/h6-7,10-13,23H,4-5,8-9,14-17H2,1-3H3,(H,29,30)
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 0.626n/an/an/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [33P]-S1P from human S1P1 receptor expressed in CHO-K1 cells after 60 mins by scintillation counting method

J Med Chem 60: 9508-9530 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00785
BindingDB Entry DOI: 10.7270/Q2J968SK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Rattus norvegicus)		BDBM50250631
PNG
(CHEMBL4093489)
Show SMILES CCCc1ccc(COc2ccc3C(C)=C(CN4CC(C4)C(O)=O)CCc3c2)c(OC)c1 |t:14|
Show InChI InChI=1S/C27H33NO4/c1-4-5-19-6-7-22(26(12-19)31-3)17-32-24-10-11-25-18(2)21(9-8-20(25)13-24)14-28-15-23(16-28)27(29)30/h6-7,10-13,23H,4-5,8-9,14-17H2,1-3H3,(H,29,30)
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 0.772n/an/an/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [33P]-S1P from rat S1P1 receptor after 60 mins by scintillation counting method

J Med Chem 60: 9508-9530 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00785
BindingDB Entry DOI: 10.7270/Q2J968SK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 4


(Homo sapiens (Human))		BDBM50250631
PNG
(CHEMBL4093489)
Show SMILES CCCc1ccc(COc2ccc3C(C)=C(CN4CC(C4)C(O)=O)CCc3c2)c(OC)c1 |t:14|
Show InChI InChI=1S/C27H33NO4/c1-4-5-19-6-7-22(26(12-19)31-3)17-32-24-10-11-25-18(2)21(9-8-20(25)13-24)14-28-15-23(16-28)27(29)30/h6-7,10-13,23H,4-5,8-9,14-17H2,1-3H3,(H,29,30)
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 29n/an/an/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [33P]-S1P from human S1P4 receptor expressed in CHO-K1 cells after 60 mins by scintillation counting method

J Med Chem 60: 9508-9530 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00785
BindingDB Entry DOI: 10.7270/Q2J968SK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM50250631
PNG
(CHEMBL4093489)
Show SMILES CCCc1ccc(COc2ccc3C(C)=C(CN4CC(C4)C(O)=O)CCc3c2)c(OC)c1 |t:14|
Show InChI InChI=1S/C27H33NO4/c1-4-5-19-6-7-22(26(12-19)31-3)17-32-24-10-11-25-18(2)21(9-8-20(25)13-24)14-28-15-23(16-28)27(29)30/h6-7,10-13,23H,4-5,8-9,14-17H2,1-3H3,(H,29,30)
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>5.45E+3n/an/an/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [33P]-S1P from human S1P2 receptor expressed in CHO-K1 cells after 60 mins by scintillation counting method

J Med Chem 60: 9508-9530 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00785
BindingDB Entry DOI: 10.7270/Q2J968SK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM50250631
PNG
(CHEMBL4093489)
Show SMILES CCCc1ccc(COc2ccc3C(C)=C(CN4CC(C4)C(O)=O)CCc3c2)c(OC)c1 |t:14|
Show InChI InChI=1S/C27H33NO4/c1-4-5-19-6-7-22(26(12-19)31-3)17-32-24-10-11-25-18(2)21(9-8-20(25)13-24)14-28-15-23(16-28)27(29)30/h6-7,10-13,23H,4-5,8-9,14-17H2,1-3H3,(H,29,30)
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>5.63E+3n/an/an/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [33P]-S1P from human S1P3 receptor expressed in CHO-K1 cells after 60 mins by scintillation counting method

J Med Chem 60: 9508-9530 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00785
BindingDB Entry DOI: 10.7270/Q2J968SK
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50326000
PNG
((S)-6-((R)-1-amino-1-oxo-3-phenylpropan-2-ylamino)...)
Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CCCCNC(=O)\C=C\c2cccnc2)C(=O)N[C@@H](CCCC(O)=O)C(=O)N[C@H](Cc2ccccc2)C(N)=O)cc1 |r|
Show InChI InChI=1S/C45H52N8O8/c1-30-11-5-6-15-35(30)53-45(61)49-34-22-19-32(20-23-34)28-40(55)50-36(16-7-8-26-48-39(54)24-21-33-14-10-25-47-29-33)43(59)51-37(17-9-18-41(56)57)44(60)52-38(42(46)58)27-31-12-3-2-4-13-31/h2-6,10-15,19-25,29,36-38H,7-9,16-18,26-28H2,1H3,(H2,46,58)(H,48,54)(H,50,55)(H,51,59)(H,52,60)(H,56,57)(H2,49,53,61)/b24-21+/t36-,37-,38+/m0/s1
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n/an/a 0.0220n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Integrin alpha-4-beta-1-mediated adhesion in human jurkat cells

Nat Chem Biol 2: 381-9 (2006)


Article DOI: 10.1038/nchembio798
BindingDB Entry DOI: 10.7270/Q2PZ5B49
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 1


(Homo sapiens (Human))		BDBM50285779
PNG
(CHEMBL4165205)
Show SMILES COc1cc(cc(OC)c1C)[C@@H](O)[C@@H](CC1Cc2ccccc2C1)Cn1ccc(CCC(O)=O)c1 |r|
Show InChI InChI=1S/C29H35NO5/c1-19-26(34-2)15-24(16-27(19)35-3)29(33)25(14-21-12-22-6-4-5-7-23(22)13-21)18-30-11-10-20(17-30)8-9-28(31)32/h4-7,10-11,15-17,21,25,29,33H,8-9,12-14,18H2,1-3H3,(H,31,32)/t25-,29+/m0/s1
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n/an/a 0.160n/an/an/an/an/an/a



ONO Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human LPA1 expressed in CHO cell membranes pretreated for 24 hrs prior to Fura-2-AM dye addition for 1 hr followed...

ACS Med Chem Lett 8: 1281-1286 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00383
BindingDB Entry DOI: 10.7270/Q2PG1V8Z
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 1


(Homo sapiens (Human))		BDBM50285779
PNG
(CHEMBL4165205)
Show SMILES COc1cc(cc(OC)c1C)[C@@H](O)[C@@H](CC1Cc2ccccc2C1)Cn1ccc(CCC(O)=O)c1 |r|
Show InChI InChI=1S/C29H35NO5/c1-19-26(34-2)15-24(16-27(19)35-3)29(33)25(14-21-12-22-6-4-5-7-23(22)13-21)18-30-11-10-20(17-30)8-9-28(31)32/h4-7,10-11,15-17,21,25,29,33H,8-9,12-14,18H2,1-3H3,(H,31,32)/t25-,29+/m0/s1
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n/an/a 0.190n/an/an/an/an/an/a



ONO Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human LPA1 expressed in CHO cell membranes pretreated for 24 hrs prior to Fura-2-AM dye addition for 1 hr followed...

ACS Med Chem Lett 8: 1281-1286 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00383
BindingDB Entry DOI: 10.7270/Q2PG1V8Z
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))		BDBM50074661
PNG
((S)-1-{(S)-2-[(S)-3-Carboxy-2-((S)-4-methyl-2-{2-[...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C36H48N6O9/c1-20(2)17-26(38-29(43)18-23-12-14-24(15-13-23)37-36(51)40-25-10-7-6-9-22(25)5)32(46)39-27(19-30(44)45)33(47)41-31(21(3)4)34(48)42-16-8-11-28(42)35(49)50/h6-7,9-10,12-15,20-21,26-28,31H,8,11,16-19H2,1-5H3,(H,38,43)(H,39,46)(H,41,47)(H,44,45)(H,49,50)(H2,37,40,51)/t26-,27-,28-,31-/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Integrin alpha-4-beta-1-mediated adhesion in human jurkat cells

Nat Chem Biol 2: 381-9 (2006)


Article DOI: 10.1038/nchembio798
BindingDB Entry DOI: 10.7270/Q2PZ5B49
More data for this
Ligand-Target Pair
Egl nine homolog 1


(Homo sapiens (Human))		BDBM50543056
PNG
(CHEMBL4647424)
Show SMILES OC(=O)c1cnn(c1)-c1nc2cnn(Cc3ccc(cc3)-c3ccccc3)c2c(=O)[nH]1
Show InChI InChI=1S/C22H16N6O3/c29-20-19-18(25-22(26-20)28-13-17(10-23-28)21(30)31)11-24-27(19)12-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-11,13H,12H2,(H,30,31)(H,25,26,29)
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n/an/a 9n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of HIF-PHD2 (unknown origin) using FAM-HIF2alpha peptide incubated for 20 to 40 mins by fluorescence polarization assay

ACS Med Chem Lett 11: 1416-1420 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00108
BindingDB Entry DOI: 10.7270/Q25H7KTS
More data for this
Ligand-Target Pair
Egl nine homolog 1


(Homo sapiens (Human))		BDBM50543060
PNG
(CHEMBL4642843)
Show SMILES C[C@@H](c1ccc(Cl)c(Cl)c1)n1ncc2nc([nH]c(=O)c12)-n1cc(cn1)C(O)=O |r|
Show InChI InChI=1S/C17H12Cl2N6O3/c1-8(9-2-3-11(18)12(19)4-9)25-14-13(6-21-25)22-17(23-15(14)26)24-7-10(5-20-24)16(27)28/h2-8H,1H3,(H,27,28)(H,22,23,26)/t8-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of HIF-PHD2 (unknown origin) using FAM-HIF2alpha peptide incubated for 20 to 40 mins by fluorescence polarization assay

ACS Med Chem Lett 11: 1416-1420 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00108
BindingDB Entry DOI: 10.7270/Q25H7KTS
More data for this
Ligand-Target Pair
Egl nine homolog 1


(Homo sapiens (Human))		BDBM50543057
PNG
(CHEMBL4645985)
Show SMILES OC(=O)c1cnn(c1)-c1nc2cn(Cc3ccc(cc3)-c3ccccc3)nc2c(=O)[nH]1
Show InChI InChI=1S/C22H16N6O3/c29-20-19-18(24-22(25-20)28-12-17(10-23-28)21(30)31)13-27(26-19)11-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-10,12-13H,11H2,(H,30,31)(H,24,25,29)
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n/an/a 12n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of HIF-PHD2 (unknown origin) using FAM-HIF2alpha peptide incubated for 20 to 40 mins by fluorescence polarization assay

ACS Med Chem Lett 11: 1416-1420 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00108
BindingDB Entry DOI: 10.7270/Q25H7KTS
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 1


(Homo sapiens (Human))		BDBM50285789
PNG
(CHEMBL4169559)
Show SMILES COc1cc(cc(OC)c1C)[C@@H](O)[C@@H](CCCc1ccccc1)Cn1ccc(CC(O)=O)c1 |r|
Show InChI InChI=1S/C27H33NO5/c1-19-24(32-2)15-23(16-25(19)33-3)27(31)22(11-7-10-20-8-5-4-6-9-20)18-28-13-12-21(17-28)14-26(29)30/h4-6,8-9,12-13,15-17,22,27,31H,7,10-11,14,18H2,1-3H3,(H,29,30)/t22-,27-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



ONO Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human LPA1 expressed in CHO cells assessed as reduction in LPA-induced intracellular calcium level pretreated foll...

ACS Med Chem Lett 8: 1281-1286 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00383
BindingDB Entry DOI: 10.7270/Q2PG1V8Z
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 1


(Homo sapiens (Human))		BDBM50285788
PNG
(CHEMBL4162680)
Show SMILES COc1cc(cc(OC)c1C)[C@@H](O)[C@@H](CCCc1ccccc1)Cn1ccc(CCC(O)=O)c1 |r|
Show InChI InChI=1S/C28H35NO5/c1-20-25(33-2)16-24(17-26(20)34-3)28(32)23(11-7-10-21-8-5-4-6-9-21)19-29-15-14-22(18-29)12-13-27(30)31/h4-6,8-9,14-18,23,28,32H,7,10-13,19H2,1-3H3,(H,30,31)/t23-,28-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



ONO Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human LPA1 expressed in CHO cells assessed as reduction in LPA-induced intracellular calcium level pretreated foll...

ACS Med Chem Lett 8: 1281-1286 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00383
BindingDB Entry DOI: 10.7270/Q2PG1V8Z
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 1


(Homo sapiens (Human))		BDBM50285787
PNG
(CHEMBL4170604)
Show SMILES COc1cc(cc(OC)c1C)[C@@H](O)[C@@H](CCCc1ccsc1)Cn1ccc(CC(O)=O)c1 |r|
Show InChI InChI=1S/C25H31NO5S/c1-17-22(30-2)12-21(13-23(17)31-3)25(29)20(6-4-5-18-8-10-32-16-18)15-26-9-7-19(14-26)11-24(27)28/h7-10,12-14,16,20,25,29H,4-6,11,15H2,1-3H3,(H,27,28)/t20-,25-/m0/s1
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n/an/a 23n/an/an/an/an/an/a



ONO Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human LPA1 expressed in CHO cells assessed as reduction in LPA-induced intracellular calcium level pretreated foll...

ACS Med Chem Lett 8: 1281-1286 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00383
BindingDB Entry DOI: 10.7270/Q2PG1V8Z
More data for this
Ligand-Target Pair
Egl nine homolog 1


(Homo sapiens (Human))		BDBM50543054
PNG
(CHEMBL4648388)
Show SMILES OC(=O)c1cnn(c1)-c1nc2scc(Cc3ccc(cc3)-c3ccccc3)c2c(=O)[nH]1
Show InChI InChI=1S/C23H16N4O3S/c28-20-19-17(10-14-6-8-16(9-7-14)15-4-2-1-3-5-15)13-31-21(19)26-23(25-20)27-12-18(11-24-27)22(29)30/h1-9,11-13H,10H2,(H,29,30)(H,25,26,28)
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n/an/a 23n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of HIF-PHD2 (unknown origin) using FAM-HIF2alpha peptide incubated for 20 to 40 mins by fluorescence polarization assay

ACS Med Chem Lett 11: 1416-1420 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00108
BindingDB Entry DOI: 10.7270/Q25H7KTS
More data for this
Ligand-Target Pair
Egl nine homolog 1


(Homo sapiens (Human))		BDBM50543059
PNG
(CHEMBL4643092)
Show SMILES OC(=O)c1cnn(c1)-c1nc2cnn(Cc3ccc(Cl)c(Cl)c3)c2c(=O)[nH]1
Show InChI InChI=1S/C16H10Cl2N6O3/c17-10-2-1-8(3-11(10)18)6-23-13-12(5-20-23)21-16(22-14(13)25)24-7-9(4-19-24)15(26)27/h1-5,7H,6H2,(H,26,27)(H,21,22,25)
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n/an/a 24n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of HIF-PHD2 (unknown origin) using FAM-HIF2alpha peptide incubated for 20 to 40 mins by fluorescence polarization assay

ACS Med Chem Lett 11: 1416-1420 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00108
BindingDB Entry DOI: 10.7270/Q25H7KTS
More data for this
Ligand-Target Pair
Egl nine homolog 1


(Homo sapiens (Human))		BDBM50543058
PNG
(CHEMBL4648359)
Show SMILES OC(=O)c1cnn(c1)-c1nc2cnn(Cc3ccc(c(F)c3)-c3ccccc3F)c2c(=O)[nH]1
Show InChI InChI=1S/C22H14F2N6O3/c23-16-4-2-1-3-14(16)15-6-5-12(7-17(15)24)10-29-19-18(9-26-29)27-22(28-20(19)31)30-11-13(8-25-30)21(32)33/h1-9,11H,10H2,(H,32,33)(H,27,28,31)
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n/an/a 25n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of HIF-PHD2 (unknown origin) using FAM-HIF2alpha peptide incubated for 20 to 40 mins by fluorescence polarization assay

ACS Med Chem Lett 11: 1416-1420 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00108
BindingDB Entry DOI: 10.7270/Q25H7KTS
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 1


(Homo sapiens (Human))		BDBM50285780
PNG
(CHEMBL4164105)
Show SMILES COc1cc(cc(OC)c1C)[C@@H](O)[C@@H](CCCc1cccs1)Cn1ccc(CC(O)=O)c1 |r|
Show InChI InChI=1S/C25H31NO5S/c1-17-22(30-2)13-20(14-23(17)31-3)25(29)19(6-4-7-21-8-5-11-32-21)16-26-10-9-18(15-26)12-24(27)28/h5,8-11,13-15,19,25,29H,4,6-7,12,16H2,1-3H3,(H,27,28)/t19-,25-/m0/s1
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n/an/a 29n/an/an/an/an/an/a



ONO Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human LPA1 expressed in CHO cells assessed as reduction in LPA-induced intracellular calcium level pretreated foll...

ACS Med Chem Lett 8: 1281-1286 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00383
BindingDB Entry DOI: 10.7270/Q2PG1V8Z
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 1


(Homo sapiens (Human))		BDBM50285781
PNG
(CHEMBL4165714)
Show SMILES COc1cc(cc(OC)c1C)[C@@H](O)[C@@H](CCCc1ccccc1)Cn1cc(CC(O)=O)cn1 |r|
Show InChI InChI=1S/C26H32N2O5/c1-18-23(32-2)13-22(14-24(18)33-3)26(31)21(11-7-10-19-8-5-4-6-9-19)17-28-16-20(15-27-28)12-25(29)30/h4-6,8-9,13-16,21,26,31H,7,10-12,17H2,1-3H3,(H,29,30)/t21-,26-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



ONO Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human LPA1 expressed in CHO cells assessed as reduction in LPA-induced intracellular calcium level pretreated foll...

ACS Med Chem Lett 8: 1281-1286 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00383
BindingDB Entry DOI: 10.7270/Q2PG1V8Z
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 1


(Homo sapiens (Human))		BDBM50285790
PNG
(CHEMBL4169137)
Show SMILES COc1cc(cc(OC)c1C)[C@@H](O)[C@@H](CCCc1ccccc1)Cn1ccc(CC(O)=O)n1 |r|
Show InChI InChI=1S/C26H32N2O5/c1-18-23(32-2)14-21(15-24(18)33-3)26(31)20(11-7-10-19-8-5-4-6-9-19)17-28-13-12-22(27-28)16-25(29)30/h4-6,8-9,12-15,20,26,31H,7,10-11,16-17H2,1-3H3,(H,29,30)/t20-,26-/m0/s1
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n/an/a 32n/an/an/an/an/an/a



ONO Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human LPA1 expressed in CHO cells assessed as reduction in LPA-induced intracellular calcium level pretreated foll...

ACS Med Chem Lett 8: 1281-1286 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00383
BindingDB Entry DOI: 10.7270/Q2PG1V8Z
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 1


(Homo sapiens (Human))		BDBM50285936
PNG
(CHEMBL4172946)
Show SMILES COc1cc(cc(OC)c1C)[C@@H](O)[C@@H](CCCc1ccccc1)Cn1cc(CCC(O)=O)cn1 |r|
Show InChI InChI=1S/C27H34N2O5/c1-19-24(33-2)14-23(15-25(19)34-3)27(32)22(11-7-10-20-8-5-4-6-9-20)18-29-17-21(16-28-29)12-13-26(30)31/h4-6,8-9,14-17,22,27,32H,7,10-13,18H2,1-3H3,(H,30,31)/t22-,27-/m0/s1
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n/an/a 34n/an/an/an/an/an/a



ONO Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human LPA1 expressed in CHO cells assessed as reduction in LPA-induced intracellular calcium level pretreated foll...

ACS Med Chem Lett 8: 1281-1286 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00383
BindingDB Entry DOI: 10.7270/Q2PG1V8Z
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 1


(Homo sapiens (Human))		BDBM50285935
PNG
(CHEMBL4171981)
Show SMILES COc1cc(cc(OC)c1C)[C@@H](O)[C@@H](CCCc1ccsc1)Cn1ccc(CCC(O)=O)c1 |r|
Show InChI InChI=1S/C26H33NO5S/c1-18-23(31-2)13-22(14-24(18)32-3)26(30)21(6-4-5-20-10-12-33-17-20)16-27-11-9-19(15-27)7-8-25(28)29/h9-15,17,21,26,30H,4-8,16H2,1-3H3,(H,28,29)/t21-,26-/m0/s1
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n/an/a 38n/an/an/an/an/an/a



ONO Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human LPA1 expressed in CHO cells assessed as reduction in LPA-induced intracellular calcium level pretreated foll...

ACS Med Chem Lett 8: 1281-1286 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00383
BindingDB Entry DOI: 10.7270/Q2PG1V8Z
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 1


(Homo sapiens (Human))		BDBM50285783
PNG
(CHEMBL4162273)
Show SMILES COc1cc(cc(OC)c1C)[C@@H](O)[C@@H](CCCc1ccccc1)Cn1ccc(CCC(O)=O)n1 |r|
Show InChI InChI=1S/C27H34N2O5/c1-19-24(33-2)16-22(17-25(19)34-3)27(32)21(11-7-10-20-8-5-4-6-9-20)18-29-15-14-23(28-29)12-13-26(30)31/h4-6,8-9,14-17,21,27,32H,7,10-13,18H2,1-3H3,(H,30,31)/t21-,27-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



ONO Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human LPA1 expressed in CHO cells assessed as reduction in LPA-induced intracellular calcium level pretreated foll...

ACS Med Chem Lett 8: 1281-1286 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00383
BindingDB Entry DOI: 10.7270/Q2PG1V8Z
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 1


(Homo sapiens (Human))		BDBM50285786
PNG
(CHEMBL4175424)
Show SMILES COc1cc(cc(OC)c1C)[C@@H](O)[C@@H](CCCc1cccs1)Cn1ccc(CCC(O)=O)c1 |r|
Show InChI InChI=1S/C26H33NO5S/c1-18-23(31-2)14-21(15-24(18)32-3)26(30)20(6-4-7-22-8-5-13-33-22)17-27-12-11-19(16-27)9-10-25(28)29/h5,8,11-16,20,26,30H,4,6-7,9-10,17H2,1-3H3,(H,28,29)/t20-,26-/m0/s1
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n/an/a 45n/an/an/an/an/an/a



ONO Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human LPA1 expressed in CHO cells assessed as reduction in LPA-induced intracellular calcium level pretreated foll...

ACS Med Chem Lett 8: 1281-1286 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00383
BindingDB Entry DOI: 10.7270/Q2PG1V8Z
More data for this
Ligand-Target Pair
Egl nine homolog 1


(Homo sapiens (Human))		BDBM50543055
PNG
(CHEMBL4647772)
Show SMILES OC(=O)c1cnn(c1)-c1nc2ccn(Cc3ccc(cc3)-c3ccccc3)c2c(=O)[nH]1
Show InChI InChI=1S/C23H17N5O3/c29-21-20-19(25-23(26-21)28-14-18(12-24-28)22(30)31)10-11-27(20)13-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-12,14H,13H2,(H,30,31)(H,25,26,29)
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n/an/a 51n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of HIF-PHD2 (unknown origin) using FAM-HIF2alpha peptide incubated for 20 to 40 mins by fluorescence polarization assay

ACS Med Chem Lett 11: 1416-1420 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00108
BindingDB Entry DOI: 10.7270/Q25H7KTS
More data for this
Ligand-Target Pair
Egl nine homolog 1


(Homo sapiens (Human))		BDBM50543062
PNG
(CHEMBL4646935)
Show SMILES C[C@@H](c1cc(Cl)ccc1Cl)n1ncc2nc([nH]c(=O)c12)-n1cc(cn1)C(O)=O |r|
Show InChI InChI=1S/C17H12Cl2N6O3/c1-8(11-4-10(18)2-3-12(11)19)25-14-13(6-21-25)22-17(23-15(14)26)24-7-9(5-20-24)16(27)28/h2-8H,1H3,(H,27,28)(H,22,23,26)/t8-/m0/s1
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n/an/a 54n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of HIF-PHD2 (unknown origin) using FAM-HIF2alpha peptide incubated for 20 to 40 mins by fluorescence polarization assay

ACS Med Chem Lett 11: 1416-1420 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00108
BindingDB Entry DOI: 10.7270/Q25H7KTS
More data for this
Ligand-Target Pair
Integrin alpha-3


(Homo sapiens (Human))		BDBM50254203
PNG
(2-((3S,6R,11R,14R,20S,28aS)-11-amino-3-(2-amino-2-...)
Show SMILES [H][C@@]12C[C@@H](O)CN1C(=O)CNC(=O)[C@H](Cc1ccc(O)c(c1)[N+]([O-])=O)NC(=O)CNC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC2=O)C(N)=O |r|
Show InChI InChI=1S/C32H43N11O15S2/c33-15-11-59-60-12-19(27(35)51)41-31(55)17(6-23(34)46)40-32(56)21-5-14(44)10-42(21)25(48)9-37-29(53)16(3-13-1-2-22(45)20(4-13)43(57)58)38-24(47)8-36-30(54)18(7-26(49)50)39-28(15)52/h1-2,4,14-19,21,44-45H,3,5-12,33H2,(H2,34,46)(H2,35,51)(H,36,54)(H,37,53)(H,38,47)(H,39,52)(H,40,56)(H,41,55)(H,49,50)/t14?,15-,16-,17-,18+,19-,21-/m0/s1
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n/an/a 57n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha3 (unknown origin) expressed in human MDA-MB-231 cells by flow cytometry

J Med Chem 52: 126-33 (2009)


Article DOI: 10.1021/jm801062d
BindingDB Entry DOI: 10.7270/Q2VM4C4F
More data for this
Ligand-Target Pair
Egl nine homolog 1


(Homo sapiens (Human))		BDBM50543061
PNG
(CHEMBL4638332)
Show SMILES C[C@H](c1ccc(Cl)c(Cl)c1)n1ncc2nc([nH]c(=O)c12)-n1cc(cn1)C(O)=O |r|
Show InChI InChI=1S/C17H12Cl2N6O3/c1-8(9-2-3-11(18)12(19)4-9)25-14-13(6-21-25)22-17(23-15(14)26)24-7-10(5-20-24)16(27)28/h2-8H,1H3,(H,27,28)(H,22,23,26)/t8-/m1/s1
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n/an/a 60n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of HIF-PHD2 (unknown origin) using FAM-HIF2alpha peptide incubated for 20 to 40 mins by fluorescence polarization assay

ACS Med Chem Lett 11: 1416-1420 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00108
BindingDB Entry DOI: 10.7270/Q25H7KTS
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 1


(Homo sapiens (Human))		BDBM50285922
PNG
(CHEMBL4159560)
Show SMILES COc1cc(cc(OC)c1C)[C@@H](O)[C@@H](CCCc1ccccc1)Cc1ccc(CC(O)=O)cc1 |r|
Show InChI InChI=1S/C29H34O5/c1-20-26(33-2)18-25(19-27(20)34-3)29(32)24(11-7-10-21-8-5-4-6-9-21)16-22-12-14-23(15-13-22)17-28(30)31/h4-6,8-9,12-15,18-19,24,29,32H,7,10-11,16-17H2,1-3H3,(H,30,31)/t24-,29-/m0/s1
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n/an/a 61n/an/an/an/an/an/a



ONO Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human LPA1 expressed in CHO cells assessed as reduction in LPA-induced intracellular calcium level pretreated foll...

ACS Med Chem Lett 8: 1281-1286 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00383
BindingDB Entry DOI: 10.7270/Q2PG1V8Z
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 1


(Homo sapiens (Human))		BDBM50285784
PNG
(CHEMBL4167552)
Show SMILES COc1cc(cc(OC)c1C)[C@@H](O)[C@@H](CC1Cc2ccccc2C1)Cn1ccc(CC(O)=O)c1 |r|
Show InChI InChI=1S/C28H33NO5/c1-18-25(33-2)14-23(15-26(18)34-3)28(32)24(17-29-9-8-19(16-29)13-27(30)31)12-20-10-21-6-4-5-7-22(21)11-20/h4-9,14-16,20,24,28,32H,10-13,17H2,1-3H3,(H,30,31)/t24-,28+/m0/s1
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n/an/a 61n/an/an/an/an/an/a



ONO Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human LPA1 expressed in CHO cells assessed as reduction in LPA-induced intracellular calcium level pretreated foll...

ACS Med Chem Lett 8: 1281-1286 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00383
BindingDB Entry DOI: 10.7270/Q2PG1V8Z
More data for this
Ligand-Target Pair
Integrin alpha-3


(Homo sapiens (Human))		BDBM50254205
PNG
(2-((3S,6R,11R,14R,20S,28aS)-11-amino-6-carbamoyl-2...)
Show SMILES [H][C@@]12C[C@@H](O)CN1C(=O)CNC(=O)[C@H](Cc1ccc(O)c(c1)[N+]([O-])=O)NC(=O)CNC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@@]([H])(NC2=O)[C@@H](C)O)C(N)=O |r|
Show InChI InChI=1S/C32H44N10O15S2/c1-13(43)26-32(55)39-19(27(34)50)12-59-58-11-16(33)28(51)38-18(7-25(48)49)30(53)35-8-23(46)37-17(4-14-2-3-22(45)20(5-14)42(56)57)29(52)36-9-24(47)41-10-15(44)6-21(41)31(54)40-26/h2-3,5,13,15-19,21,26,43-45H,4,6-12,33H2,1H3,(H2,34,50)(H,35,53)(H,36,52)(H,37,46)(H,38,51)(H,39,55)(H,40,54)(H,48,49)/t13-,15?,16+,17+,18-,19+,21+,26+/m1/s1
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n/an/a 68n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha3 (unknown origin) expressed in human MDA-MB-231 cells by flow cytometry

J Med Chem 52: 126-33 (2009)


Article DOI: 10.1021/jm801062d
BindingDB Entry DOI: 10.7270/Q2VM4C4F
More data for this
Ligand-Target Pair
Egl nine homolog 1


(Homo sapiens (Human))		BDBM50543053
PNG
(CHEMBL4649343)
Show SMILES OC(=O)c1cnn(c1)-c1nc2scc(Cc3ccccc3)c2c(=O)[nH]1
Show InChI InChI=1S/C17H12N4O3S/c22-14-13-11(6-10-4-2-1-3-5-10)9-25-15(13)20-17(19-14)21-8-12(7-18-21)16(23)24/h1-5,7-9H,6H2,(H,23,24)(H,19,20,22)
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n/an/a 78n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of HIF-PHD2 (unknown origin) using FAM-HIF2alpha peptide incubated for 20 to 40 mins by fluorescence polarization assay

ACS Med Chem Lett 11: 1416-1420 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00108
BindingDB Entry DOI: 10.7270/Q25H7KTS
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 1


(Homo sapiens (Human))		BDBM50285779
PNG
(CHEMBL4165205)
Show SMILES COc1cc(cc(OC)c1C)[C@@H](O)[C@@H](CC1Cc2ccccc2C1)Cn1ccc(CCC(O)=O)c1 |r|
Show InChI InChI=1S/C29H35NO5/c1-19-26(34-2)15-24(16-27(19)35-3)29(33)25(14-21-12-22-6-4-5-7-23(22)13-21)18-30-11-10-20(17-30)8-9-28(31)32/h4-7,10-11,15-17,21,25,29,33H,8-9,12-14,18H2,1-3H3,(H,31,32)/t25-,29+/m0/s1
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n/an/a 86n/an/an/an/an/an/a



ONO Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human LPA1 expressed in CHO cells assessed as reduction in LPA-induced intracellular calcium level pretreated foll...

ACS Med Chem Lett 8: 1281-1286 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00383
BindingDB Entry DOI: 10.7270/Q2PG1V8Z
More data for this
Ligand-Target Pair
Alpha-ketoglutarate-dependent dioxygenase FTO


(Homo sapiens (Human))		BDBM50596052
PNG
(CHEMBL5196484)
Show SMILES Cc1c(Nc2ccncc2C(=O)NNC(=O)\C=C\C(O)=O)cc(Cl)c(Nc2ccccc2[N+]([O-])=O)c1Cl
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n/an/a 87n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01107
BindingDB Entry DOI: 10.7270/Q2QF8XWG
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 1


(Homo sapiens (Human))		BDBM50285782
PNG
(CHEMBL4177410)
Show SMILES COc1cc(cc(OC)c1C)[C@@H](O)[C@@H](CCCc1ccccc1)Cn1ccc(c1)C(O)=O |r|
Show InChI InChI=1S/C26H31NO5/c1-18-23(31-2)14-22(15-24(18)32-3)25(28)20(11-7-10-19-8-5-4-6-9-19)16-27-13-12-21(17-27)26(29)30/h4-6,8-9,12-15,17,20,25,28H,7,10-11,16H2,1-3H3,(H,29,30)/t20-,25-/m0/s1
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n/an/a 120n/an/an/an/an/an/a



ONO Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human LPA1 expressed in CHO cells assessed as reduction in LPA-induced intracellular calcium level pretreated foll...

ACS Med Chem Lett 8: 1281-1286 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00383
BindingDB Entry DOI: 10.7270/Q2PG1V8Z
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))		BDBM50595758
PNG
(CHEMBL5207682)
Show SMILES CNC(=O)c1cccc(c1)-c1ccc(cc1)C1CC1N(C)CCN(C)C(=O)Oc1ccc(CONC(=O)CCCCCCC(=O)Nc2ccccc2)cc1
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n/an/a 126n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00126
BindingDB Entry DOI: 10.7270/Q2BC43JF
More data for this
Ligand-Target Pair
Egl nine homolog 1


(Homo sapiens (Human))		BDBM50543051
PNG
(CHEMBL4638096)
Show SMILES OC(=O)c1cnn(c1)-c1nc2scc(CC3CCCCC3)c2c(=O)[nH]1
Show InChI InChI=1S/C17H18N4O3S/c22-14-13-11(6-10-4-2-1-3-5-10)9-25-15(13)20-17(19-14)21-8-12(7-18-21)16(23)24/h7-10H,1-6H2,(H,23,24)(H,19,20,22)
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n/an/a 140n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of HIF-PHD2 (unknown origin) using FAM-HIF2alpha peptide incubated for 20 to 40 mins by fluorescence polarization assay

ACS Med Chem Lett 11: 1416-1420 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00108
BindingDB Entry DOI: 10.7270/Q25H7KTS
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 1


(Homo sapiens (Human))		BDBM50195695
PNG
(CHEMBL3941037)
Show SMILES COc1cc(cc(OC)c1C)C(=O)N(CCCc1ccccc1)Cc1ccc(CC(O)=O)cc1
Show InChI InChI=1S/C28H31NO5/c1-20-25(33-2)17-24(18-26(20)34-3)28(32)29(15-7-10-21-8-5-4-6-9-21)19-23-13-11-22(12-14-23)16-27(30)31/h4-6,8-9,11-14,17-18H,7,10,15-16,19H2,1-3H3,(H,30,31)
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n/an/a 160n/an/an/an/an/an/a



ONO Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human LPA1 expressed in CHO cells assessed as reduction in LPA-induced intracellular calcium level pretreated foll...

ACS Med Chem Lett 8: 1281-1286 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00383
BindingDB Entry DOI: 10.7270/Q2PG1V8Z
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 1


(Homo sapiens (Human))		BDBM50285937
PNG
(CHEMBL4176330)
Show SMILES COc1cc(cc(OC)c1C)[C@@H](O)[C@@H](CCCc1ccccc1)Cn1cnc(CC(O)=O)c1 |r|
Show InChI InChI=1S/C26H32N2O5/c1-18-23(32-2)12-21(13-24(18)33-3)26(31)20(11-7-10-19-8-5-4-6-9-19)15-28-16-22(27-17-28)14-25(29)30/h4-6,8-9,12-13,16-17,20,26,31H,7,10-11,14-15H2,1-3H3,(H,29,30)/t20-,26-/m0/s1
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n/an/a 180n/an/an/an/an/an/a



ONO Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human LPA1 expressed in CHO cells assessed as reduction in LPA-induced intracellular calcium level pretreated foll...

ACS Med Chem Lett 8: 1281-1286 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00383
BindingDB Entry DOI: 10.7270/Q2PG1V8Z
More data for this
Ligand-Target Pair
Integrin alpha-3


(Homo sapiens (Human))		BDBM50254204
PNG
(2-((3S,6R,11R,14R,20S,28aS)-11-amino-6-carbamoyl-2...)
Show SMILES [H][C@@]12C[C@@H](O)CN1C(=O)CNC(=O)[C@H](Cc1ccc(O)c(c1)[N+]([O-])=O)NC(=O)CNC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CCO)NC2=O)C(N)=O |r|
Show InChI InChI=1S/C32H44N10O15S2/c33-16-12-58-59-13-20(27(34)50)40-31(54)17(3-4-43)38-32(55)22-7-15(44)11-41(22)25(47)10-36-29(52)18(5-14-1-2-23(45)21(6-14)42(56)57)37-24(46)9-35-30(53)19(8-26(48)49)39-28(16)51/h1-2,6,15-20,22,43-45H,3-5,7-13,33H2,(H2,34,50)(H,35,53)(H,36,52)(H,37,46)(H,38,55)(H,39,51)(H,40,54)(H,48,49)/t15?,16-,17-,18-,19+,20-,22-/m0/s1
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n/an/a 190n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha3 (unknown origin) expressed in human MDA-MB-231 cells by flow cytometry

J Med Chem 52: 126-33 (2009)


Article DOI: 10.1021/jm801062d
BindingDB Entry DOI: 10.7270/Q2VM4C4F
More data for this
Ligand-Target Pair
Integrin alpha-3


(Homo sapiens (Human))		BDBM50254206
PNG
(2-((3S,6R,11R,14R,20S,28aS)-11-amino-6-carbamoyl-2...)
Show SMILES [H][C@@]12C[C@@H](O)CN1C(=O)CNC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)CNC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@@]([H])(NC2=O)[C@@H](C)O)C(N)=O |r|
Show InChI InChI=1S/C32H44ClN9O12S2/c1-14(43)26-32(54)40-21(27(35)49)13-56-55-12-18(34)28(50)39-20(8-25(47)48)30(52)36-9-23(45)38-19(6-15-3-2-4-16(33)5-15)29(51)37-10-24(46)42-11-17(44)7-22(42)31(53)41-26/h2-5,14,17-22,26,43-44H,6-13,34H2,1H3,(H2,35,49)(H,36,52)(H,37,51)(H,38,45)(H,39,50)(H,40,54)(H,41,53)(H,47,48)/t14-,17?,18+,19+,20-,21+,22+,26+/m1/s1
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n/an/a 220n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha3 (unknown origin) expressed in human MDA-MB-231 cells by flow cytometry

J Med Chem 52: 126-33 (2009)


Article DOI: 10.1021/jm801062d
BindingDB Entry DOI: 10.7270/Q2VM4C4F
More data for this
Ligand-Target Pair
Integrin alpha-3


(Homo sapiens (Human))		BDBM50254208
PNG
(2-((3S,6R,11R,14R,20S,28aS)-11-amino-6-carbamoyl-2...)
Show SMILES C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CC2CCCCC2)NC(=O)CNC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](N)CSSC[C@H](NC1=O)C(N)=O |r|
Show InChI InChI=1S/C31H49N9O10S2/c1-16-27(46)39-21(26(33)45)15-52-51-14-18(32)28(47)38-20(11-25(43)44)30(49)34-12-23(41)37-19(10-17-6-3-2-4-7-17)29(48)35-13-24(42)40-9-5-8-22(40)31(50)36-16/h16-22H,2-15,32H2,1H3,(H2,33,45)(H,34,49)(H,35,48)(H,36,50)(H,37,41)(H,38,47)(H,39,46)(H,43,44)/t16-,18-,19-,20+,21-,22-/m0/s1
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n/an/a 290n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha3 (unknown origin) expressed in human MDA-MB-231 cells by flow cytometry

J Med Chem 52: 126-33 (2009)


Article DOI: 10.1021/jm801062d
BindingDB Entry DOI: 10.7270/Q2VM4C4F
More data for this
Ligand-Target Pair
Egl nine homolog 1


(Homo sapiens (Human))		BDBM50543052
PNG
(CHEMBL4644023)
Show SMILES Cc1csc2nc([nH]c(=O)c12)-n1cc(cn1)C(O)=O
Show InChI InChI=1S/C11H8N4O3S/c1-5-4-19-9-7(5)8(16)13-11(14-9)15-3-6(2-12-15)10(17)18/h2-4H,1H3,(H,17,18)(H,13,14,16)
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Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of HIF-PHD2 (unknown origin) using FAM-HIF2alpha peptide incubated for 20 to 40 mins by fluorescence polarization assay

ACS Med Chem Lett 11: 1416-1420 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00108
BindingDB Entry DOI: 10.7270/Q25H7KTS
More data for this
Ligand-Target Pair
Integrin alpha-3


(Homo sapiens (Human))		BDBM50254207
PNG
(2-((3S,6R,11R,14R,20S,28aS)-11-amino-6-carbamoyl-2...)
Show SMILES [H][C@@]12C[C@@H](O)CN1C(=O)CNC(=O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CCc1ccccc1)NC2=O)C(N)=O |r|
Show InChI InChI=1S/C38H55N9O11S2/c39-24-19-59-60-20-28(33(40)53)46-37(57)25(12-11-21-7-3-1-4-8-21)44-38(58)29-14-23(48)18-47(29)31(50)17-42-35(55)26(13-22-9-5-2-6-10-22)43-30(49)16-41-36(56)27(15-32(51)52)45-34(24)54/h1,3-4,7-8,22-29,48H,2,5-6,9-20,39H2,(H2,40,53)(H,41,56)(H,42,55)(H,43,49)(H,44,58)(H,45,54)(H,46,57)(H,51,52)/t23?,24-,25-,26-,27+,28-,29-/m0/s1
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n/an/a 340n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha3 (unknown origin) expressed in human MDA-MB-231 cells by flow cytometry

J Med Chem 52: 126-33 (2009)


Article DOI: 10.1021/jm801062d
BindingDB Entry DOI: 10.7270/Q2VM4C4F
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))		BDBM50595759
PNG
(CHEMBL5175995)
Show SMILES CNC(=O)c1cccc(c1)-c1ccc(cc1)[C@@H]1C[C@H]1N(C)CCN(C)C(=O)Oc1ccc(CONC(=O)CCCCCCC(=O)Nc2ccccc2)cc1 |r|
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Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00126
BindingDB Entry DOI: 10.7270/Q2BC43JF
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))		BDBM50595760
PNG
(CHEMBL5177373)
Show SMILES CNC(=O)c1cccc(c1)-c1ccc(cc1)[C@H]1C[C@@H]1N(C)CCN(C)C(=O)Oc1ccc(CONC(=O)CCCCCCC(=O)Nc2ccccc2)cc1 |r|
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n/an/a 457n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00126
BindingDB Entry DOI: 10.7270/Q2BC43JF
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 1


(Homo sapiens (Human))		BDBM50285785
PNG
(CHEMBL4167471)
Show SMILES COc1cc(cc(OC)c1C)C(=O)C(CCCc1ccccc1)Cc1ccc(CC(O)=O)cc1
Show InChI InChI=1S/C29H32O5/c1-20-26(33-2)18-25(19-27(20)34-3)29(32)24(11-7-10-21-8-5-4-6-9-21)16-22-12-14-23(15-13-22)17-28(30)31/h4-6,8-9,12-15,18-19,24H,7,10-11,16-17H2,1-3H3,(H,30,31)
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n/an/a 460n/an/an/an/an/an/a



ONO Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human LPA1 expressed in CHO cells assessed as reduction in LPA-induced intracellular calcium level pretreated foll...

ACS Med Chem Lett 8: 1281-1286 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00383
BindingDB Entry DOI: 10.7270/Q2PG1V8Z
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 1


(Homo sapiens (Human))		BDBM50285830
PNG
(CHEMBL4161219)
Show SMILES COc1cc(cc(OC)c1C)[C@@H](O)[C@@H](CCCc1ccccc1)Cn1nc(C)c(CC(O)=O)c1C |r|
Show InChI InChI=1S/C28H36N2O5/c1-18-25(34-4)14-23(15-26(18)35-5)28(33)22(13-9-12-21-10-7-6-8-11-21)17-30-20(3)24(16-27(31)32)19(2)29-30/h6-8,10-11,14-15,22,28,33H,9,12-13,16-17H2,1-5H3,(H,31,32)/t22-,28-/m0/s1
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n/an/a 520n/an/an/an/an/an/a



ONO Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human LPA1 expressed in CHO cells assessed as reduction in LPA-induced intracellular calcium level pretreated foll...

ACS Med Chem Lett 8: 1281-1286 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00383
BindingDB Entry DOI: 10.7270/Q2PG1V8Z
More data for this
Ligand-Target Pair
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