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Compile Data Set for Download or QSAR

Found 21 hits Enz. Inhib. hit(s) with all data for entry = 50010855   
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
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50264567
PNG
(CHEMBL4063074)
Show SMILES Cc1cc(C)cc(c1)C1CCCN1Cc1ccc(Oc2ccc(cc2F)C(N)=O)cc1
Show InChI InChI=1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)
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14n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]-U69593 from human kappa opiod receptor expressed in CHO cells incubated for 60 mins by liquid scintillation counting method


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127236
BindingDB Entry DOI: 10.7270/Q2C82DVQ
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50264567
PNG
(CHEMBL4063074)
Show SMILES Cc1cc(C)cc(c1)C1CCCN1Cc1ccc(Oc2ccc(cc2F)C(N)=O)cc1
Show InChI InChI=1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)
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94n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAMGO from human mu opiod receptor expressed in CHO cells incubated for 60 mins by liquid scintillation counting method


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127236
BindingDB Entry DOI: 10.7270/Q2C82DVQ
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50264567
PNG
(CHEMBL4063074)
Show SMILES Cc1cc(C)cc(c1)C1CCCN1Cc1ccc(Oc2ccc(cc2F)C(N)=O)cc1
Show InChI InChI=1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)
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105n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]-DPDPE from human delta opiod receptor expressed in human HEK293 cells incubated for 60 mins by liquid scintillation counting met...


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127236
BindingDB Entry DOI: 10.7270/Q2C82DVQ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50542605
PNG
(CHEMBL4648915)
Show SMILES COc1ccc(cc1)C1CCCN1Cc1ccc(Oc2ccc(cc2)C(=O)NO)cc1
Show InChI InChI=1S/C25H26N2O4/c1-30-21-12-6-19(7-13-21)24-3-2-16-27(24)17-18-4-10-22(11-5-18)31-23-14-8-20(9-15-23)25(28)26-29/h4-15,24,29H,2-3,16-17H2,1H3,(H,26,28)
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180n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]-U69593 from human kappa opiod receptor expressed in CHO cells incubated for 60 mins by liquid scintillation counting method


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127236
BindingDB Entry DOI: 10.7270/Q2C82DVQ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50542606
PNG
(CHEMBL4636535)
Show SMILES ONC(=O)c1ccc(Oc2ccc(CN3CCCC3c3cccc(F)c3)cc2)c(F)c1
Show InChI InChI=1S/C24H22F2N2O3/c25-19-4-1-3-17(13-19)22-5-2-12-28(22)15-16-6-9-20(10-7-16)31-23-11-8-18(14-21(23)26)24(29)27-30/h1,3-4,6-11,13-14,22,30H,2,5,12,15H2,(H,27,29)
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498n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]-U69593 from human kappa opiod receptor expressed in CHO cells incubated for 60 mins by liquid scintillation counting method


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127236
BindingDB Entry DOI: 10.7270/Q2C82DVQ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50542608
PNG
(CHEMBL4638966)
Show SMILES Cc1cc(C)cc(c1)C1CCCN1Cc1ccc(Oc2ccc3c(c2)o[nH]c3=O)cc1
Show InChI InChI=1S/C26H26N2O3/c1-17-12-18(2)14-20(13-17)24-4-3-11-28(24)16-19-5-7-21(8-6-19)30-22-9-10-23-25(15-22)31-27-26(23)29/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H,27,29)
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1.41E+3n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]-U69593 from human kappa opiod receptor expressed in CHO cells incubated for 60 mins by liquid scintillation counting method


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127236
BindingDB Entry DOI: 10.7270/Q2C82DVQ
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50542608
PNG
(CHEMBL4638966)
Show SMILES Cc1cc(C)cc(c1)C1CCCN1Cc1ccc(Oc2ccc3c(c2)o[nH]c3=O)cc1
Show InChI InChI=1S/C26H26N2O3/c1-17-12-18(2)14-20(13-17)24-4-3-11-28(24)16-19-5-7-21(8-6-19)30-22-9-10-23-25(15-22)31-27-26(23)29/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H,27,29)
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1.48E+3n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAMGO from human mu opiod receptor expressed in CHO cells incubated for 60 mins by liquid scintillation counting method


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127236
BindingDB Entry DOI: 10.7270/Q2C82DVQ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50542607
PNG
(CHEMBL4644052)
Show SMILES COc1cccc(c1)C1CCCN1Cc1ccc(Oc2ccc(cc2F)C(=O)NO)cc1
Show InChI InChI=1S/C25H25FN2O4/c1-31-21-5-2-4-18(14-21)23-6-3-13-28(23)16-17-7-10-20(11-8-17)32-24-12-9-19(15-22(24)26)25(29)27-30/h2,4-5,7-12,14-15,23,30H,3,6,13,16H2,1H3,(H,27,29)
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2.15E+3n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]-U69593 from human kappa opiod receptor expressed in CHO cells incubated for 60 mins by liquid scintillation counting method


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127236
BindingDB Entry DOI: 10.7270/Q2C82DVQ
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50542605
PNG
(CHEMBL4648915)
Show SMILES COc1ccc(cc1)C1CCCN1Cc1ccc(Oc2ccc(cc2)C(=O)NO)cc1
Show InChI InChI=1S/C25H26N2O4/c1-30-21-12-6-19(7-13-21)24-3-2-16-27(24)17-18-4-10-22(11-5-18)31-23-14-8-20(9-15-23)25(28)26-29/h4-15,24,29H,2-3,16-17H2,1H3,(H,26,28)
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2.31E+3n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAMGO from human mu opiod receptor expressed in CHO cells incubated for 60 mins by liquid scintillation counting method


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127236
BindingDB Entry DOI: 10.7270/Q2C82DVQ
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50542606
PNG
(CHEMBL4636535)
Show SMILES ONC(=O)c1ccc(Oc2ccc(CN3CCCC3c3cccc(F)c3)cc2)c(F)c1
Show InChI InChI=1S/C24H22F2N2O3/c25-19-4-1-3-17(13-19)22-5-2-12-28(22)15-16-6-9-20(10-7-16)31-23-11-8-18(14-21(23)26)24(29)27-30/h1,3-4,6-11,13-14,22,30H,2,5,12,15H2,(H,27,29)
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2.80E+3n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAMGO from human mu opiod receptor expressed in CHO cells incubated for 60 mins by liquid scintillation counting method


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127236
BindingDB Entry DOI: 10.7270/Q2C82DVQ
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50542607
PNG
(CHEMBL4644052)
Show SMILES COc1cccc(c1)C1CCCN1Cc1ccc(Oc2ccc(cc2F)C(=O)NO)cc1
Show InChI InChI=1S/C25H25FN2O4/c1-31-21-5-2-4-18(14-21)23-6-3-13-28(23)16-17-7-10-20(11-8-17)32-24-12-9-19(15-22(24)26)25(29)27-30/h2,4-5,7-12,14-15,23,30H,3,6,13,16H2,1H3,(H,27,29)
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4.76E+3n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAMGO from human mu opiod receptor expressed in CHO cells incubated for 60 mins by liquid scintillation counting method


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127236
BindingDB Entry DOI: 10.7270/Q2C82DVQ
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50542608
PNG
(CHEMBL4638966)
Show SMILES Cc1cc(C)cc(c1)C1CCCN1Cc1ccc(Oc2ccc3c(c2)o[nH]c3=O)cc1
Show InChI InChI=1S/C26H26N2O3/c1-17-12-18(2)14-20(13-17)24-4-3-11-28(24)16-19-5-7-21(8-6-19)30-22-9-10-23-25(15-22)31-27-26(23)29/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H,27,29)
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5.01E+3n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]-DPDPE from human delta opiod receptor expressed in human HEK293 cells incubated for 60 mins by liquid scintillation counting met...


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127236
BindingDB Entry DOI: 10.7270/Q2C82DVQ
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50542607
PNG
(CHEMBL4644052)
Show SMILES COc1cccc(c1)C1CCCN1Cc1ccc(Oc2ccc(cc2F)C(=O)NO)cc1
Show InChI InChI=1S/C25H25FN2O4/c1-31-21-5-2-4-18(14-21)23-6-3-13-28(23)16-17-7-10-20(11-8-17)32-24-12-9-19(15-22(24)26)25(29)27-30/h2,4-5,7-12,14-15,23,30H,3,6,13,16H2,1H3,(H,27,29)
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>1.00E+4n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]-DPDPE from human delta opiod receptor expressed in human HEK293 cells incubated for 60 mins by liquid scintillation counting met...


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127236
BindingDB Entry DOI: 10.7270/Q2C82DVQ
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50542606
PNG
(CHEMBL4636535)
Show SMILES ONC(=O)c1ccc(Oc2ccc(CN3CCCC3c3cccc(F)c3)cc2)c(F)c1
Show InChI InChI=1S/C24H22F2N2O3/c25-19-4-1-3-17(13-19)22-5-2-12-28(22)15-16-6-9-20(10-7-16)31-23-11-8-18(14-21(23)26)24(29)27-30/h1,3-4,6-11,13-14,22,30H,2,5,12,15H2,(H,27,29)
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>1.00E+4n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]-DPDPE from human delta opiod receptor expressed in human HEK293 cells incubated for 60 mins by liquid scintillation counting met...


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127236
BindingDB Entry DOI: 10.7270/Q2C82DVQ
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50542605
PNG
(CHEMBL4648915)
Show SMILES COc1ccc(cc1)C1CCCN1Cc1ccc(Oc2ccc(cc2)C(=O)NO)cc1
Show InChI InChI=1S/C25H26N2O4/c1-30-21-12-6-19(7-13-21)24-3-2-16-27(24)17-18-4-10-22(11-5-18)31-23-14-8-20(9-15-23)25(28)26-29/h4-15,24,29H,2-3,16-17H2,1H3,(H,26,28)
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>1.00E+4n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]-DPDPE from human delta opiod receptor expressed in human HEK293 cells incubated for 60 mins by liquid scintillation counting met...


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127236
BindingDB Entry DOI: 10.7270/Q2C82DVQ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50264567
PNG
(CHEMBL4063074)
Show SMILES Cc1cc(C)cc(c1)C1CCCN1Cc1ccc(Oc2ccc(cc2F)C(N)=O)cc1
Show InChI InChI=1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)
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n/an/a 7.70n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Antagonist activity at human kappa opiod receptor expressed in CHO cells assessed as inhibition of U69593-induced [35S]GTPgammaS binding incubated fo...


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127236
BindingDB Entry DOI: 10.7270/Q2C82DVQ
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50264567
PNG
(CHEMBL4063074)
Show SMILES Cc1cc(C)cc(c1)C1CCCN1Cc1ccc(Oc2ccc(cc2F)C(N)=O)cc1
Show InChI InChI=1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)
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n/an/a 29n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Antagonist activity at human mu opiod receptor expressed in CHO cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding incubated for 4 ...


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127236
BindingDB Entry DOI: 10.7270/Q2C82DVQ
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50264567
PNG
(CHEMBL4063074)
Show SMILES Cc1cc(C)cc(c1)C1CCCN1Cc1ccc(Oc2ccc(cc2F)C(N)=O)cc1
Show InChI InChI=1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)
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n/an/a 109n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Antagonist activity at human delta opiod receptor expressed in human HEK293 cells assessed as inhibition of DPDPE-induced [35S]GTPgammaS binding incu...


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127236
BindingDB Entry DOI: 10.7270/Q2C82DVQ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50542605
PNG
(CHEMBL4648915)
Show SMILES COc1ccc(cc1)C1CCCN1Cc1ccc(Oc2ccc(cc2)C(=O)NO)cc1
Show InChI InChI=1S/C25H26N2O4/c1-30-21-12-6-19(7-13-21)24-3-2-16-27(24)17-18-4-10-22(11-5-18)31-23-14-8-20(9-15-23)25(28)26-29/h4-15,24,29H,2-3,16-17H2,1H3,(H,26,28)
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n/an/a 178n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Antagonist activity at human kappa opiod receptor expressed in CHO cells assessed as inhibition of U69593-induced [35S]GTPgammaS binding incubated fo...


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127236
BindingDB Entry DOI: 10.7270/Q2C82DVQ
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50542605
PNG
(CHEMBL4648915)
Show SMILES COc1ccc(cc1)C1CCCN1Cc1ccc(Oc2ccc(cc2)C(=O)NO)cc1
Show InChI InChI=1S/C25H26N2O4/c1-30-21-12-6-19(7-13-21)24-3-2-16-27(24)17-18-4-10-22(11-5-18)31-23-14-8-20(9-15-23)25(28)26-29/h4-15,24,29H,2-3,16-17H2,1H3,(H,26,28)
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n/an/a 202n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Antagonist activity at human mu opiod receptor expressed in CHO cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding incubated for 4 ...


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127236
BindingDB Entry DOI: 10.7270/Q2C82DVQ
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50542605
PNG
(CHEMBL4648915)
Show SMILES COc1ccc(cc1)C1CCCN1Cc1ccc(Oc2ccc(cc2)C(=O)NO)cc1
Show InChI InChI=1S/C25H26N2O4/c1-30-21-12-6-19(7-13-21)24-3-2-16-27(24)17-18-4-10-22(11-5-18)31-23-14-8-20(9-15-23)25(28)26-29/h4-15,24,29H,2-3,16-17H2,1H3,(H,26,28)
PDB

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KEGG

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UniChem
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n/an/a>5.00E+3n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Antagonist activity at human delta opiod receptor expressed in human HEK293 cells assessed as inhibition of DPDPE-induced [35S]GTPgammaS binding incu...


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2020.127236
BindingDB Entry DOI: 10.7270/Q2C82DVQ
More data for this
Ligand-Target Pair