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Compile Data Set for Download or QSAR

Found 216 hits with Last Name = 'ouyang' 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
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50406868
PNG
(BIBW2992 | CHEMBL2347958)
Show SMILES CN(C)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@@H]1CCOC1 |r|
Show InChI InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Jiangxi Science & Technology Normal University

Curated by ChEMBL


Assay Description
Inhibition of EGFR (unknown origin)

Eur J Med Chem 154: 29-43 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.006
BindingDB Entry DOI: 10.7270/Q2S46VJX
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))		BDBM50464538
PNG
(CHEMBL4289577)
Show SMILES Fc1ccc(cc1)-n1c2ncccc2cc(C(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)c1=O
Show InChI InChI=1S/C28H17F2N5O3/c29-17-3-6-19(7-4-17)35-26-16(2-1-11-33-26)14-21(28(35)37)27(36)34-18-5-8-24(22(30)15-18)38-23-10-13-32-25-20(23)9-12-31-25/h1-15H,(H,31,32)(H,34,36)
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n/an/a 1.20n/an/an/an/an/an/a



Jiangxi Science & Technology Normal University

Curated by ChEMBL


Assay Description
Inhibition of Flt-3 (unknown origin) using poly(Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay

Eur J Med Chem 143: 266-275 (2018)


Article DOI: 10.1016/j.ejmech.2017.11.034
BindingDB Entry DOI: 10.7270/Q2JW8HJZ
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))		BDBM50399540
PNG
(FORETINIB | US10464902, Foretinib | US10882853, Co...)
Show SMILES COc1cc2c(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc4ccc(F)cc4)cc3F)ccnc2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C34H34F2N4O6/c1-43-30-20-25-27(21-31(30)45-16-2-13-40-14-17-44-18-15-40)37-12-9-28(25)46-29-8-7-24(19-26(29)36)39-33(42)34(10-11-34)32(41)38-23-5-3-22(35)4-6-23/h3-9,12,19-21H,2,10-11,13-18H2,1H3,(H,38,41)(H,39,42)
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n/an/a 1.60n/an/an/an/an/an/a



Jiangxi Science & Technology Normal University

Curated by ChEMBL


Assay Description
Inhibition of cMET (unknown origin) using poly(Glu,Tyr) 4:1 substrate after 30 mins by HTFR analysis

Eur J Med Chem 143: 266-275 (2018)


Article DOI: 10.1016/j.ejmech.2017.11.034
BindingDB Entry DOI: 10.7270/Q2JW8HJZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50322823
PNG
((S)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahy...)
Show SMILES CN(C)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 |r|
Show InChI InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Jiangxi Science& Technology Normal University

Curated by ChEMBL


Assay Description
Inhibition of EGFR (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by addition of substrate by mobility shi...

Bioorg Med Chem 24: 1495-503 (2016)


Article DOI: 10.1016/j.bmc.2016.02.017
BindingDB Entry DOI: 10.7270/Q2KS6TCZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))		BDBM50464538
PNG
(CHEMBL4289577)
Show SMILES Fc1ccc(cc1)-n1c2ncccc2cc(C(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)c1=O
Show InChI InChI=1S/C28H17F2N5O3/c29-17-3-6-19(7-4-17)35-26-16(2-1-11-33-26)14-21(28(35)37)27(36)34-18-5-8-24(22(30)15-18)38-23-10-13-32-25-20(23)9-12-31-25/h1-15H,(H,31,32)(H,34,36)
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n/an/a 1.80n/an/an/an/an/an/a



Jiangxi Science & Technology Normal University

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta (unknown origin) using poly(Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay

Eur J Med Chem 143: 266-275 (2018)


Article DOI: 10.1016/j.ejmech.2017.11.034
BindingDB Entry DOI: 10.7270/Q2JW8HJZ
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))		BDBM50464538
PNG
(CHEMBL4289577)
Show SMILES Fc1ccc(cc1)-n1c2ncccc2cc(C(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)c1=O
Show InChI InChI=1S/C28H17F2N5O3/c29-17-3-6-19(7-4-17)35-26-16(2-1-11-33-26)14-21(28(35)37)27(36)34-18-5-8-24(22(30)15-18)38-23-10-13-32-25-20(23)9-12-31-25/h1-15H,(H,31,32)(H,34,36)
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n/an/a 1.90n/an/an/an/an/an/a



Jiangxi Science & Technology Normal University

Curated by ChEMBL


Assay Description
Inhibition of cMET (unknown origin) using poly(Glu,Tyr) 4:1 substrate after 30 mins by HTFR analysis

Eur J Med Chem 143: 266-275 (2018)


Article DOI: 10.1016/j.ejmech.2017.11.034
BindingDB Entry DOI: 10.7270/Q2JW8HJZ
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))		BDBM50464544
PNG
(CHEMBL4281698)
Show SMILES Fc1cc(NC(=O)c2cc3cccnc3n(-c3ccc(Cl)cc3)c2=O)ccc1Oc1ccnc2[nH]ccc12
Show InChI InChI=1S/C28H17ClFN5O3/c29-17-3-6-19(7-4-17)35-26-16(2-1-11-33-26)14-21(28(35)37)27(36)34-18-5-8-24(22(30)15-18)38-23-10-13-32-25-20(23)9-12-31-25/h1-15H,(H,31,32)(H,34,36)
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Jiangxi Science & Technology Normal University

Curated by ChEMBL


Assay Description
Inhibition of cMET (unknown origin) using poly(Glu,Tyr) 4:1 substrate after 30 mins by HTFR analysis

Eur J Med Chem 143: 266-275 (2018)


Article DOI: 10.1016/j.ejmech.2017.11.034
BindingDB Entry DOI: 10.7270/Q2JW8HJZ
More data for this
Ligand-Target Pair
Programmed cell death 1 ligand/protein 1


(Homo sapiens-Homo sapiens (Human))		BDBM50581093
PNG
(CHEMBL5077644)
Show SMILES C[C@@H](O)[C@H](NCc1cc(c(OCc2cccc(c2C)-c2ccccc2)cc1OCc1cccc(c1)C#N)[N+]([O-])=O)C(O)=O |r|
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n/an/a 2.70n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based H...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00370
BindingDB Entry DOI: 10.7270/Q2K93CD2
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM25028
PNG
(4-[2-(1H-indazol-4-yl)-6-[(4-methanesulfonylpipera...)
Show SMILES CS(=O)(=O)N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc3[nH]ncc23)CC1
Show InChI InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27)
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n/an/a 3n/an/an/an/an/an/a



Jiangxi Science& Technology Normal University

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol as substrate incubated for 60 mins by Kinase-Glo luminescent kinase assay

Eur J Med Chem 116: 27-35 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.033
BindingDB Entry DOI: 10.7270/Q2V40X38
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)		BDBM50485254
PNG
(CHEMBL2041783)
Show SMILES Cc1cc(C)cc(Cc2c(I)c(=O)[nH]c(=O)n2COCc2ccccc2)c1
Show InChI InChI=1S/C21H21IN2O3/c1-14-8-15(2)10-17(9-14)11-18-19(22)20(25)23-21(26)24(18)13-27-12-16-6-4-3-5-7-16/h3-10H,11-13H2,1-2H3,(H,23,25,26)
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n/an/a 3n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase using poly(ra)/oligo(dT)15 homopolymer template as substrate after 1 hr

J Med Chem 55: 2242-50 (2012)


Article DOI: 10.1021/jm201506e
BindingDB Entry DOI: 10.7270/Q22N554J
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)		BDBM50490787
PNG
(CHEMBL2337416)
Show SMILES CC(C)c1c(O[C@H]2CCCC[C@@H]2C)cc(CCc2ccccc2)[nH]c1=O |r|
Show InChI InChI=1S/C23H31NO2/c1-16(2)22-21(26-20-12-8-7-9-17(20)3)15-19(24-23(22)25)14-13-18-10-5-4-6-11-18/h4-6,10-11,15-17,20H,7-9,12-14H2,1-3H3,(H,24,25)/t17-,20-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase after 1 hr by colorimetric assay

J Med Chem 56: 3593-608 (2013)


Article DOI: 10.1021/jm400102x
BindingDB Entry DOI: 10.7270/Q2N019FF
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50406869
PNG
(CHEMBL4165894)
Show SMILES COc1cc2ncnc(N3CCc4ccccc34)c2cc1NC(=O)\C=C\CN1CCCC1
Show InChI InChI=1S/C25H27N5O2/c1-32-23-16-20-19(15-21(23)28-24(31)9-6-13-29-11-4-5-12-29)25(27-17-26-20)30-14-10-18-7-2-3-8-22(18)30/h2-3,6-9,15-17H,4-5,10-14H2,1H3,(H,28,31)/b9-6+
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n/an/a 3n/an/an/an/an/an/a



Jiangxi Science & Technology Normal University

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR (unknown origin) using FAM-labeled peptide substrate after 10 mins by mobility shift assay

Eur J Med Chem 154: 29-43 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.006
BindingDB Entry DOI: 10.7270/Q2S46VJX
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50148026
PNG
(CHEMBL3763790)
Show SMILES COc1ccc(\C=C\C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2O[C@H]2CCOC2)c(OC)c1OC |r|
Show InChI InChI=1S/C30H28ClFN4O6/c1-38-25-8-4-17(28(39-2)29(25)40-3)5-9-27(37)36-24-13-20-23(14-26(24)42-19-10-11-41-15-19)33-16-34-30(20)35-18-6-7-22(32)21(31)12-18/h4-9,12-14,16,19H,10-11,15H2,1-3H3,(H,36,37)(H,33,34,35)/b9-5+/t19-/m0/s1
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n/an/a 3.60n/an/an/an/an/an/a



Jiangxi Science& Technology Normal University

Curated by ChEMBL


Assay Description
Inhibition of EGFR (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by addition of substrate by mobility shi...

Bioorg Med Chem 24: 1495-503 (2016)


Article DOI: 10.1016/j.bmc.2016.02.017
BindingDB Entry DOI: 10.7270/Q2KS6TCZ
More data for this
Ligand-Target Pair
Programmed cell death 1 ligand/protein 1


(Homo sapiens-Homo sapiens (Human))		BDBM50581098
PNG
(CHEMBL5075026)
Show SMILES Cc1c(COc2cc(OCc3cccc(c3)C#N)c(CNCCO)cc2[N+]([O-])=O)cccc1-c1ccccc1
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n/an/a 3.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based H...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00370
BindingDB Entry DOI: 10.7270/Q2K93CD2
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))		BDBM50464541
PNG
(CHEMBL4278233)
Show SMILES Fc1cc(NC(=O)c2cc3cccnc3n(-c3ccccc3)c2=O)ccc1Oc1ccnc2[nH]ccc12
Show InChI InChI=1S/C28H18FN5O3/c29-22-16-18(8-9-24(22)37-23-11-14-31-25-20(23)10-13-30-25)33-27(35)21-15-17-5-4-12-32-26(17)34(28(21)36)19-6-2-1-3-7-19/h1-16H,(H,30,31)(H,33,35)
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n/an/a 3.60n/an/an/an/an/an/a



Jiangxi Science & Technology Normal University

Curated by ChEMBL


Assay Description
Inhibition of cMET (unknown origin) using poly(Glu,Tyr) 4:1 substrate after 30 mins by HTFR analysis

Eur J Med Chem 143: 266-275 (2018)


Article DOI: 10.1016/j.ejmech.2017.11.034
BindingDB Entry DOI: 10.7270/Q2JW8HJZ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50406874
PNG
(CHEMBL4172718)
Show SMILES COc1cc2ncnc(N3CCc4ccccc34)c2cc1NC(=O)\C=C\CN1CCC(CO)CC1
Show InChI InChI=1S/C27H31N5O3/c1-35-25-16-22-21(27(29-18-28-22)32-14-10-20-5-2-3-6-24(20)32)15-23(25)30-26(34)7-4-11-31-12-8-19(17-33)9-13-31/h2-7,15-16,18-19,33H,8-14,17H2,1H3,(H,30,34)/b7-4+
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n/an/a 4n/an/an/an/an/an/a



Jiangxi Science & Technology Normal University

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR (unknown origin) using FAM-labeled peptide substrate after 10 mins by mobility shift assay

Eur J Med Chem 154: 29-43 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.006
BindingDB Entry DOI: 10.7270/Q2S46VJX
More data for this
Ligand-Target Pair
Programmed cell death 1 ligand/protein 1


(Homo sapiens-Homo sapiens (Human))		BDBM50581108
PNG
(CHEMBL5088674)
Show SMILES Cc1c(COc2cc(OCc3cccc(c3)C#N)c(CN3CCCC[C@H]3C(=O)N3CCC[C@H]3C(O)=O)cc2[N+]([O-])=O)cccc1-c1ccccc1 |r|
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n/an/a 4.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based H...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00370
BindingDB Entry DOI: 10.7270/Q2K93CD2
More data for this
Ligand-Target Pair
Programmed cell death 1 ligand/protein 1


(Homo sapiens-Homo sapiens (Human))		BDBM50581106
PNG
(CHEMBL5082629)
Show SMILES Cc1c(COc2cc(OCc3cccc(c3)C#N)c(CN3CCCC[C@H]3C(=O)NCC(C)(C)O)cc2[N+]([O-])=O)cccc1-c1ccccc1 |r|
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n/an/a 4.80n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based H...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00370
BindingDB Entry DOI: 10.7270/Q2K93CD2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50406868
PNG
(BIBW2992 | CHEMBL2347958)
Show SMILES CN(C)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@@H]1CCOC1 |r|
Show InChI InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Jiangxi Science & Technology Normal University

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR (unknown origin) using FAM-labeled peptide substrate after 10 mins by mobility shift assay

Eur J Med Chem 154: 29-43 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.006
BindingDB Entry DOI: 10.7270/Q2S46VJX
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50406870
PNG
(CHEMBL4168254)
Show SMILES CN(C)C\C=C\C(=O)Nc1cc2c(ncnc2cc1O[C@@H]1CCOC1)N1CCc2ccccc12 |r|
Show InChI InChI=1S/C26H29N5O3/c1-30(2)11-5-8-25(32)29-22-14-20-21(15-24(22)34-19-10-13-33-16-19)27-17-28-26(20)31-12-9-18-6-3-4-7-23(18)31/h3-8,14-15,17,19H,9-13,16H2,1-2H3,(H,29,32)/b8-5+/t19-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Jiangxi Science & Technology Normal University

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR (unknown origin) using FAM-labeled peptide substrate after 10 mins by mobility shift assay

Eur J Med Chem 154: 29-43 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.006
BindingDB Entry DOI: 10.7270/Q2S46VJX
More data for this
Ligand-Target Pair
Programmed cell death 1 ligand/protein 1


(Homo sapiens-Homo sapiens (Human))		BDBM50581095
PNG
(CHEMBL5078895)
Show SMILES Cc1c(COc2cc(OCc3cccc(c3)C#N)c(CN3CCCC[C@H]3C(O)=O)cc2[N+]([O-])=O)cccc1-c1ccccc1 |r|
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n/an/a 5.70n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based H...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00370
BindingDB Entry DOI: 10.7270/Q2K93CD2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50406868
PNG
(BIBW2992 | CHEMBL2347958)
Show SMILES CN(C)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@@H]1CCOC1 |r|
Show InChI InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Jiangxi Science & Technology Normal University

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR T790M mutant (unknown origin) using FAM-labeled peptide substrate after 10 mins by mobility shift assay

Eur J Med Chem 154: 29-43 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.006
BindingDB Entry DOI: 10.7270/Q2S46VJX
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM4779
PNG
(CHEMBL31965 | CHEMBL545315 | CI-1033 | Canertinib ...)
Show SMILES Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl
Show InChI InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)
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n/an/a 7.40n/an/an/an/an/an/a



Jiangxi Science & Technology Normal University

Curated by ChEMBL


Assay Description
Inhibition of EGFR (unknown origin)

Eur J Med Chem 154: 29-43 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.006
BindingDB Entry DOI: 10.7270/Q2S46VJX
More data for this
Ligand-Target Pair
Programmed cell death 1 ligand/protein 1


(Homo sapiens-Homo sapiens (Human))		BDBM50581099
PNG
(CHEMBL5093703)
Show SMILES CN(CC(O)=O)Cc1cc(c(OCc2cccc(c2C)-c2ccccc2)cc1OCc1cccc(c1)C#N)[N+]([O-])=O
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n/an/a 7.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based H...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00370
BindingDB Entry DOI: 10.7270/Q2K93CD2
More data for this
Ligand-Target Pair
Programmed cell death 1 ligand/protein 1


(Homo sapiens-Homo sapiens (Human))		BDBM50581097
PNG
(CHEMBL5070574)
Show SMILES Cc1c(COc2cc(OCc3cccc(c3)C#N)c(CNC(CO)CO)cc2[N+]([O-])=O)cccc1-c1ccccc1
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n/an/a 7.80n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based H...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00370
BindingDB Entry DOI: 10.7270/Q2K93CD2
More data for this
Ligand-Target Pair
Programmed cell death 1 ligand/protein 1


(Homo sapiens-Homo sapiens (Human))		BDBM50581107
PNG
(CHEMBL5093193)
Show SMILES Cc1c(COc2cc(OCc3cccc(c3)C#N)c(CN3CCCC[C@H]3C(=O)N[C@@H](CO)C(O)=O)cc2[N+]([O-])=O)cccc1-c1ccccc1 |r|
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n/an/a 8n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based H...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00370
BindingDB Entry DOI: 10.7270/Q2K93CD2
More data for this
Ligand-Target Pair
Programmed cell death 1 ligand/protein 1


(Homo sapiens-Homo sapiens (Human))		BDBM50581096
PNG
(CHEMBL5078627)
Show SMILES CC(=O)NCCNCc1cc(c(OCc2cccc(c2C)-c2ccccc2)cc1OCc1cccc(c1)C#N)[N+]([O-])=O
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n/an/a 8.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based H...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00370
BindingDB Entry DOI: 10.7270/Q2K93CD2
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))		BDBM50464542
PNG
(CHEMBL4280004)
Show SMILES Fc1ccc(cc1)-n1c2ncccc2cc(C(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)cc2)c1=O
Show InChI InChI=1S/C28H18FN5O3/c29-18-3-7-20(8-4-18)34-26-17(2-1-13-32-26)16-23(28(34)36)27(35)33-19-5-9-21(10-6-19)37-24-12-15-31-25-22(24)11-14-30-25/h1-16H,(H,30,31)(H,33,35)
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n/an/a 8.5n/an/an/an/an/an/a



Jiangxi Science & Technology Normal University

Curated by ChEMBL


Assay Description
Inhibition of cMET (unknown origin) using poly(Glu,Tyr) 4:1 substrate after 30 mins by HTFR analysis

Eur J Med Chem 143: 266-275 (2018)


Article DOI: 10.1016/j.ejmech.2017.11.034
BindingDB Entry DOI: 10.7270/Q2JW8HJZ
More data for this
Ligand-Target Pair
Programmed cell death 1 ligand/protein 1


(Homo sapiens-Homo sapiens (Human))		BDBM50581102
PNG
(CHEMBL5090961)
Show SMILES Cc1c(COc2cc(OCc3cccnc3)c(CN3CCCC[C@H]3C(O)=O)cc2[N+]([O-])=O)cccc1-c1ccccc1 |r|
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n/an/a 8.80n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based H...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00370
BindingDB Entry DOI: 10.7270/Q2K93CD2
More data for this
Ligand-Target Pair
Programmed cell death 1 ligand/protein 1


(Homo sapiens-Homo sapiens (Human))		BDBM50581073
PNG
(CHEMBL5086947)
Show SMILES Cc1c(COc2ccc(CN3CCCC[C@H]3C(O)=O)cc2[N+]([O-])=O)cccc1-c1ccccc1 |r|
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n/an/a 8.80n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based H...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00370
BindingDB Entry DOI: 10.7270/Q2K93CD2
More data for this
Ligand-Target Pair
Programmed cell death 1 ligand/protein 1


(Homo sapiens-Homo sapiens (Human))		BDBM50581064
PNG
(CHEMBL5088877)
Show SMILES Cc1c(COc2ccc(CNC(CO)CO)cc2[N+]([O-])=O)cccc1-c1ccccc1
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n/an/a 8.90n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based H...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00370
BindingDB Entry DOI: 10.7270/Q2K93CD2
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50148025
PNG
(CHEMBL3763360)
Show SMILES COc1ccc(\C=C\C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2O[C@H]2CCOC2)cc1 |r|
Show InChI InChI=1S/C28H24ClFN4O4/c1-36-19-6-2-17(3-7-19)4-9-27(35)34-25-13-21-24(14-26(25)38-20-10-11-37-15-20)31-16-32-28(21)33-18-5-8-23(30)22(29)12-18/h2-9,12-14,16,20H,10-11,15H2,1H3,(H,34,35)(H,31,32,33)/b9-4+/t20-/m0/s1
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n/an/a 9.10n/an/an/an/an/an/a



Jiangxi Science& Technology Normal University

Curated by ChEMBL


Assay Description
Inhibition of EGFR (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by addition of substrate by mobility shi...

Bioorg Med Chem 24: 1495-503 (2016)


Article DOI: 10.1016/j.bmc.2016.02.017
BindingDB Entry DOI: 10.7270/Q2KS6TCZ
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))		BDBM50464543
PNG
(CHEMBL4287907)
Show SMILES Clc1ccc(cc1)-n1c2ncccc2cc(C(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)cc2)c1=O
Show InChI InChI=1S/C28H18ClN5O3/c29-18-3-7-20(8-4-18)34-26-17(2-1-13-32-26)16-23(28(34)36)27(35)33-19-5-9-21(10-6-19)37-24-12-15-31-25-22(24)11-14-30-25/h1-16H,(H,30,31)(H,33,35)
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n/an/a 9.30n/an/an/an/an/an/a



Jiangxi Science & Technology Normal University

Curated by ChEMBL


Assay Description
Inhibition of cMET (unknown origin) using poly(Glu,Tyr) 4:1 substrate after 30 mins by HTFR analysis

Eur J Med Chem 143: 266-275 (2018)


Article DOI: 10.1016/j.ejmech.2017.11.034
BindingDB Entry DOI: 10.7270/Q2JW8HJZ
More data for this
Ligand-Target Pair
Programmed cell death 1 ligand/protein 1


(Homo sapiens-Homo sapiens (Human))		BDBM50581103
PNG
(CHEMBL5086842)
Show SMILES Cc1c(COc2cc(OCc3ccnc(c3)C#N)c(CN[C@@H](CO)C(O)=O)cc2[N+]([O-])=O)cccc1-c1ccccc1 |r|
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n/an/a 9.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based H...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00370
BindingDB Entry DOI: 10.7270/Q2K93CD2
More data for this
Ligand-Target Pair
Programmed cell death 1 ligand/protein 1


(Homo sapiens-Homo sapiens (Human))		BDBM50581104
PNG
(CHEMBL5090423)
Show SMILES C[C@@H](O)[C@H](NCc1cc(c(OCc2cccc(c2C)-c2ccccc2)cc1OCc1ccnc(c1)C#N)[N+]([O-])=O)C(O)=O |r|
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n/an/a 10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based H...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00370
BindingDB Entry DOI: 10.7270/Q2K93CD2
More data for this
Ligand-Target Pair
Programmed cell death 1 ligand/protein 1


(Homo sapiens-Homo sapiens (Human))		BDBM50581105
PNG
(CHEMBL5085480)
Show SMILES Cc1c(COc2cc(OCc3ccnc(c3)C#N)c(CN3CCCC[C@H]3C(O)=O)cc2[N+]([O-])=O)cccc1-c1ccccc1 |r|
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n/an/a 10n/an/an/an/an/an/a


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Assay Description
Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based H...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00370
BindingDB Entry DOI: 10.7270/Q2K93CD2
More data for this
Ligand-Target Pair
Programmed cell death 1 ligand/protein 1


(Homo sapiens-Homo sapiens (Human))		BDBM50581084
PNG
(CHEMBL5091096)
Show SMILES CN(CC(O)CO)C(=O)[C@@H]1CCCN1Cc1ccc(OCc2cccc(c2C)-c2ccccc2)c(c1)[N+]([O-])=O |r|
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n/an/a 10n/an/an/an/an/an/a


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Assay Description
Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based H...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00370
BindingDB Entry DOI: 10.7270/Q2K93CD2
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)		BDBM50490782
PNG
(CHEMBL2337437)
Show SMILES CC(C)c1c(OC2CCCCC2C)cc(CCc2ccccc2)[nH]c1=O
Show InChI InChI=1S/C23H31NO2/c1-16(2)22-21(26-20-12-8-7-9-17(20)3)15-19(24-23(22)25)14-13-18-10-5-4-6-11-18/h4-6,10-11,15-17,20H,7-9,12-14H2,1-3H3,(H,24,25)
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n/an/a 10n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase after 1 hr by colorimetric assay

J Med Chem 56: 3593-608 (2013)


Article DOI: 10.1021/jm400102x
BindingDB Entry DOI: 10.7270/Q2N019FF
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)		BDBM50485259
PNG
(CHEMBL2041782)
Show SMILES Ic1c(Cc2ccccc2)n(COCc2ccccc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C19H17IN2O3/c20-17-16(11-14-7-3-1-4-8-14)22(19(24)21-18(17)23)13-25-12-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,21,23,24)
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n/an/a 10n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase using poly(ra)/oligo(dT)15 homopolymer template as substrate after 1 hr

J Med Chem 55: 2242-50 (2012)


Article DOI: 10.1021/jm201506e
BindingDB Entry DOI: 10.7270/Q22N554J
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM25045
PNG
(3-(4-morpholin-4-ylpyrido[2,3]furo[2,4-b]pyrimidin...)
Show SMILES Oc1cccc(c1)-c1nc(N2CCOCC2)c2oc3ncccc3c2n1
Show InChI InChI=1S/C19H16N4O3/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23/h1-6,11,24H,7-10H2
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n/an/a 11n/an/an/an/an/an/a



Jiangxi Science& Technology Normal University

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol as substrate incubated for 60 mins by Kinase-Glo luminescent kinase assay

Eur J Med Chem 116: 27-35 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.033
BindingDB Entry DOI: 10.7270/Q2V40X38
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Programmed cell death 1 ligand/protein 1


(Homo sapiens-Homo sapiens (Human))		BDBM50581062
PNG
(CHEMBL5070280)
Show SMILES Cc1c(COc2ccc(CNCCO)cc2[N+]([O-])=O)cccc1-c1ccccc1
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n/an/a 12n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based H...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00370
BindingDB Entry DOI: 10.7270/Q2K93CD2
More data for this
Ligand-Target Pair
Programmed cell death 1 ligand/protein 1


(Homo sapiens-Homo sapiens (Human))		BDBM50581087
PNG
(CHEMBL5079965)
Show SMILES Cc1c(COc2ccc(CN3CCCC[C@H]3C(=O)NCC(C)(C)O)cc2[N+]([O-])=O)cccc1-c1ccccc1 |r|
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n/an/a 12n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based H...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00370
BindingDB Entry DOI: 10.7270/Q2K93CD2
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)		BDBM50485255
PNG
(CHEMBL2041791)
Show SMILES CN(C)c1c(Cc2ccccc2)n(COCc2ccccc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C21H23N3O3/c1-23(2)19-18(13-16-9-5-3-6-10-16)24(21(26)22-20(19)25)15-27-14-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3,(H,22,25,26)
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UniChem
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n/an/a 12n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase using poly(ra)/oligo(dT)15 homopolymer template as substrate after 1 hr

J Med Chem 55: 2242-50 (2012)


Article DOI: 10.1021/jm201506e
BindingDB Entry DOI: 10.7270/Q22N554J
More data for this
Ligand-Target Pair
Programmed cell death 1 ligand/protein 1


(Homo sapiens-Homo sapiens (Human))		BDBM50581089
PNG
(CHEMBL5079769)
Show SMILES Cc1c(COc2ccc(CN3CCCC[C@H]3C(=O)N[C@@H](CO)C(O)=O)cc2[N+]([O-])=O)cccc1-c1ccccc1 |r|
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Assay Description
Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based H...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00370
BindingDB Entry DOI: 10.7270/Q2K93CD2
More data for this
Ligand-Target Pair
Programmed cell death 1 ligand/protein 1


(Homo sapiens-Homo sapiens (Human))		BDBM50581092
PNG
(CHEMBL5076672)
Show SMILES Cc1c(COc2cc(OCc3cccc(c3)C#N)c(CN[C@@H](CO)C(O)=O)cc2[N+]([O-])=O)cccc1-c1ccccc1 |r|
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n/an/a 13n/an/an/an/an/an/a


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Assay Description
Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based H...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00370
BindingDB Entry DOI: 10.7270/Q2K93CD2
More data for this
Ligand-Target Pair
Programmed cell death 1 ligand/protein 1


(Homo sapiens-Homo sapiens (Human))		BDBM50581088
PNG
(CHEMBL5089603)
Show SMILES C[C@H](NC(=O)[C@@H]1CCCCN1Cc1ccc(OCc2cccc(c2C)-c2ccccc2)c(c1)[N+]([O-])=O)C(O)=O |r|
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Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based H...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00370
BindingDB Entry DOI: 10.7270/Q2K93CD2
More data for this
Ligand-Target Pair
Programmed cell death 1 ligand/protein 1


(Homo sapiens-Homo sapiens (Human))		BDBM50581061
PNG
(CHEMBL5088075)
Show SMILES CC(=O)NCCNCc1ccc(OCc2cccc(c2C)-c2ccccc2)c(c1)[N+]([O-])=O
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Assay Description
Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based H...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00370
BindingDB Entry DOI: 10.7270/Q2K93CD2
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)		BDBM50485250
PNG
(CHEMBL2041784)
Show SMILES Fc1cc(F)cc(Cc2c(I)c(=O)[nH]c(=O)n2COCc2ccccc2)c1
Show InChI InChI=1S/C19H15F2IN2O3/c20-14-6-13(7-15(21)9-14)8-16-17(22)18(25)23-19(26)24(16)11-27-10-12-4-2-1-3-5-12/h1-7,9H,8,10-11H2,(H,23,25,26)
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n/an/a 15n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase using poly(ra)/oligo(dT)15 homopolymer template as substrate after 1 hr

J Med Chem 55: 2242-50 (2012)


Article DOI: 10.1021/jm201506e
BindingDB Entry DOI: 10.7270/Q22N554J
More data for this
Ligand-Target Pair
Programmed cell death 1 ligand/protein 1


(Homo sapiens-Homo sapiens (Human))		BDBM50581091
PNG
(CHEMBL5075125)
Show SMILES Cc1c(COc2ccc(CN3CCCC[C@H]3C(=O)N3CCC[C@H]3C(O)=O)cc2[N+]([O-])=O)cccc1-c1ccccc1 |r|
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n/an/a 15n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based H...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00370
BindingDB Entry DOI: 10.7270/Q2K93CD2
More data for this
Ligand-Target Pair
Programmed cell death 1 ligand/protein 1


(Homo sapiens-Homo sapiens (Human))		BDBM50581101
PNG
(CHEMBL5078434)
Show SMILES C[C@@H](O)[C@H](NCc1cc(c(OCc2cccc(c2C)-c2ccccc2)cc1OCc1cccnc1)[N+]([O-])=O)C(O)=O |r|
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n/an/a 16n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based H...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00370
BindingDB Entry DOI: 10.7270/Q2K93CD2
More data for this
Ligand-Target Pair
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