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Compile Data Set for Download or QSAR

Found 18 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50009489   
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
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50073179
PNG
(8-Chloro-11-piperidin-4-ylidene-6,11-dihydro-5H-be...)
Show SMILES Clc1ccc2c(-[#6]-[#6]-c3cccnc3\[#6]-2=[#6]-2/[#6]-[#6]-[#7]-[#6]-[#6]-2)c1
Show InChI InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2
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n/an/a 1.80n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Antagonist activity at histamine H1 receptor (unknown origin)


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126712
BindingDB Entry DOI: 10.7270/Q2736VDT
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50529278
PNG
(CHEMBL4446961)
Show SMILES [#6]-[#8]-c1ccccc1-[#8]-[#6]-[#6](-[#8])-[#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1\c2ccc(Cl)cc2-[#6]-[#6]-c2cccnc-12
Show InChI InChI=1S/C29H31ClN2O3/c1-34-26-6-2-3-7-27(26)35-19-24(33)18-32-15-12-20(13-16-32)28-25-11-10-23(30)17-22(25)9-8-21-5-4-14-31-29(21)28/h2-7,10-11,14,17,24,33H,8-9,12-13,15-16,18-19H2,1H3
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n/an/a 3n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Antagonist activity at histamine H1 receptor (unknown origin)


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126712
BindingDB Entry DOI: 10.7270/Q2736VDT
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50529267
PNG
(CHEMBL4591702)
Show SMILES [#6]-[#8]-c1ccccc1-[#8]-[#6]-[#6@H](-[#8])-[#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1\c2ccc(Cl)cc2-[#6]-[#6]-c2cccnc-12 |r|
Show InChI InChI=1S/C29H31ClN2O3/c1-34-26-6-2-3-7-27(26)35-19-24(33)18-32-15-12-20(13-16-32)28-25-11-10-23(30)17-22(25)9-8-21-5-4-14-31-29(21)28/h2-7,10-11,14,17,24,33H,8-9,12-13,15-16,18-19H2,1H3/t24-/m1/s1
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n/an/a 3.70n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Antagonist activity at histamine H1 receptor (unknown origin)


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126712
BindingDB Entry DOI: 10.7270/Q2736VDT
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50529266
PNG
(CHEMBL4467816)
Show SMILES [#6]-[#8]-c1ccccc1-[#8]-[#6]-[#6@@H](-[#8])-[#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1\c2ccc(Cl)cc2-[#6]-[#6]-c2cccnc-12 |r|
Show InChI InChI=1S/C29H31ClN2O3/c1-34-26-6-2-3-7-27(26)35-19-24(33)18-32-15-12-20(13-16-32)28-25-11-10-23(30)17-22(25)9-8-21-5-4-14-31-29(21)28/h2-7,10-11,14,17,24,33H,8-9,12-13,15-16,18-19H2,1H3/t24-/m0/s1
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n/an/a 4.60n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Antagonist activity at histamine H1 receptor (unknown origin)


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126712
BindingDB Entry DOI: 10.7270/Q2736VDT
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50529273
PNG
(CHEMBL4556553)
Show SMILES [#8]-[#6](-[#6]-[#8]-c1ccccc1F)-[#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1\c2ccc(Cl)cc2-[#6]-[#6]-c2cccnc-12
Show InChI InChI=1S/C28H28ClFN2O2/c29-22-9-10-24-21(16-22)8-7-20-4-3-13-31-28(20)27(24)19-11-14-32(15-12-19)17-23(33)18-34-26-6-2-1-5-25(26)30/h1-6,9-10,13,16,23,33H,7-8,11-12,14-15,17-18H2
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n/an/a 4.70n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Antagonist activity at histamine H1 receptor (unknown origin)


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126712
BindingDB Entry DOI: 10.7270/Q2736VDT
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50529276
PNG
(CHEMBL4587694)
Show SMILES [#8]-[#6](-[#6]-[#8]-c1ccccc1)-[#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1\c2ccc(Cl)cc2-[#6]-[#6]-c2cccnc-12
Show InChI InChI=1S/C28H29ClN2O2/c29-23-10-11-26-22(17-23)9-8-21-5-4-14-30-28(21)27(26)20-12-15-31(16-13-20)18-24(32)19-33-25-6-2-1-3-7-25/h1-7,10-11,14,17,24,32H,8-9,12-13,15-16,18-19H2
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n/an/a 6.20n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Antagonist activity at histamine H1 receptor (unknown origin)


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126712
BindingDB Entry DOI: 10.7270/Q2736VDT
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50529269
PNG
(CHEMBL4451332)
Show SMILES [#6]-[#8]-c1cccc(-[#8]-[#6]-[#6](-[#8])-[#6]-[#7]-2-[#6]-[#6]\[#6](-[#6]-[#6]-2)=[#6]-2\c3ccc(Cl)cc3-[#6]-[#6]-c3cccnc-23)c1
Show InChI InChI=1S/C29H31ClN2O3/c1-34-25-5-2-6-26(17-25)35-19-24(33)18-32-14-11-20(12-15-32)28-27-10-9-23(30)16-22(27)8-7-21-4-3-13-31-29(21)28/h2-6,9-10,13,16-17,24,33H,7-8,11-12,14-15,18-19H2,1H3
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n/an/a 8.10n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Antagonist activity at histamine H1 receptor (unknown origin)


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126712
BindingDB Entry DOI: 10.7270/Q2736VDT
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50529275
PNG
(CHEMBL4539150)
Show SMILES [#6]-c1ccccc1-[#8]-[#6]-[#6](-[#8])-[#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1\c2ccc(Cl)cc2-[#6]-[#6]-c2cccnc-12
Show InChI InChI=1S/C29H31ClN2O2/c1-20-5-2-3-7-27(20)34-19-25(33)18-32-15-12-21(13-16-32)28-26-11-10-24(30)17-23(26)9-8-22-6-4-14-31-29(22)28/h2-7,10-11,14,17,25,33H,8-9,12-13,15-16,18-19H2,1H3
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n/an/a 8.90n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Antagonist activity at histamine H1 receptor (unknown origin)


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126712
BindingDB Entry DOI: 10.7270/Q2736VDT
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50529279
PNG
(CHEMBL4473466)
Show SMILES [#6]-[#8]-c1ccccc1-[#8]-[#6]-[#6]-[#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1\c2ccc(Cl)cc2-[#6]-[#6]-c2cccnc-12
Show InChI InChI=1S/C29H31ClN2O2/c1-33-26-7-2-3-8-27(26)34-19-5-16-32-17-13-21(14-18-32)28-25-12-11-24(30)20-23(25)10-9-22-6-4-15-31-29(22)28/h2-4,6-8,11-12,15,20H,5,9-10,13-14,16-19H2,1H3
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n/an/a 9.30n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Antagonist activity at histamine H1 receptor (unknown origin)


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126712
BindingDB Entry DOI: 10.7270/Q2736VDT
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50529280
PNG
(CHEMBL4581995)
Show SMILES [#6]-[#8]-c1ccc(-[#8]-[#6]-[#6](-[#8])-[#6]-[#7]-2-[#6]-[#6]\[#6](-[#6]-[#6]-2)=[#6]-2\c3ccc(Cl)cc3-[#6]-[#6]-c3cccnc-23)cc1
Show InChI InChI=1S/C29H31ClN2O3/c1-34-25-7-9-26(10-8-25)35-19-24(33)18-32-15-12-20(13-16-32)28-27-11-6-23(30)17-22(27)5-4-21-3-2-14-31-29(21)28/h2-3,6-11,14,17,24,33H,4-5,12-13,15-16,18-19H2,1H3
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n/an/a 12n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Antagonist activity at histamine H1 receptor (unknown origin)


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126712
BindingDB Entry DOI: 10.7270/Q2736VDT
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50529265
PNG
(CHEMBL4473399)
Show SMILES [#6]-[#6]-[#8]-c1ccccc1-[#8]-[#6]-[#6](-[#8])-[#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1\c2ccc(Cl)cc2-[#6]-[#6]-c2cccnc-12
Show InChI InChI=1S/C30H33ClN2O3/c1-2-35-27-7-3-4-8-28(27)36-20-25(34)19-33-16-13-21(14-17-33)29-26-12-11-24(31)18-23(26)10-9-22-6-5-15-32-30(22)29/h3-8,11-12,15,18,25,34H,2,9-10,13-14,16-17,19-20H2,1H3
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n/an/a 18n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Antagonist activity at histamine H1 receptor (unknown origin)


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126712
BindingDB Entry DOI: 10.7270/Q2736VDT
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50529270
PNG
(CHEMBL4518271)
Show SMILES [#6]-[#6](=O)-c1ccccc1-[#8]-[#6]-[#6](-[#8])-[#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1\c2ccc(Cl)cc2-[#6]-[#6]-c2cccnc-12
Show InChI InChI=1S/C30H31ClN2O3/c1-20(34)26-6-2-3-7-28(26)36-19-25(35)18-33-15-12-21(13-16-33)29-27-11-10-24(31)17-23(27)9-8-22-5-4-14-32-30(22)29/h2-7,10-11,14,17,25,35H,8-9,12-13,15-16,18-19H2,1H3
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n/an/a 21n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Antagonist activity at histamine H1 receptor (unknown origin)


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126712
BindingDB Entry DOI: 10.7270/Q2736VDT
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50529277
PNG
(CHEMBL4539056)
Show SMILES [#8]-[#6](-[#6]-[#8]-c1ccccc1Cl)-[#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1\c2ccc(Cl)cc2-[#6]-[#6]-c2cccnc-12
Show InChI InChI=1S/C28H28Cl2N2O2/c29-22-9-10-24-21(16-22)8-7-20-4-3-13-31-28(20)27(24)19-11-14-32(15-12-19)17-23(33)18-34-26-6-2-1-5-25(26)30/h1-6,9-10,13,16,23,33H,7-8,11-12,14-15,17-18H2
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n/an/a 28n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Antagonist activity at histamine H1 receptor (unknown origin)


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126712
BindingDB Entry DOI: 10.7270/Q2736VDT
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50529268
PNG
(CHEMBL4529928)
Show SMILES [#6]-[#8]-c1c(F)c(F)ccc1-[#8]-[#6]-[#6](-[#8])-[#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1\c2ccc(Cl)cc2-[#6]-[#6]-c2cccnc-12
Show InChI InChI=1S/C29H29ClF2N2O3/c1-36-29-25(9-8-24(31)27(29)32)37-17-22(35)16-34-13-10-18(11-14-34)26-23-7-6-21(30)15-20(23)5-4-19-3-2-12-33-28(19)26/h2-3,6-9,12,15,22,35H,4-5,10-11,13-14,16-17H2,1H3
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n/an/a 28n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Antagonist activity at histamine H1 receptor (unknown origin)


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126712
BindingDB Entry DOI: 10.7270/Q2736VDT
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50529274
PNG
(CHEMBL4557928)
Show SMILES [#8]-[#6](-[#6]-[#8]-c1ccccc1-[#8]C(F)(F)F)-[#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1\c2ccc(Cl)cc2-[#6]-[#6]-c2cccnc-12
Show InChI InChI=1S/C29H28ClF3N2O3/c30-22-9-10-24-21(16-22)8-7-20-4-3-13-34-28(20)27(24)19-11-14-35(15-12-19)17-23(36)18-37-25-5-1-2-6-26(25)38-29(31,32)33/h1-6,9-10,13,16,23,36H,7-8,11-12,14-15,17-18H2
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n/an/a 37n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Antagonist activity at histamine H1 receptor (unknown origin)


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126712
BindingDB Entry DOI: 10.7270/Q2736VDT
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50529272
PNG
(CHEMBL4458953)
Show SMILES [#8]-[#6](-[#6]-[#8]-c1ccccc1Br)-[#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1\c2ccc(Cl)cc2-[#6]-[#6]-c2cccnc-12
Show InChI InChI=1S/C28H28BrClN2O2/c29-25-5-1-2-6-26(25)34-18-23(33)17-32-14-11-19(12-15-32)27-24-10-9-22(30)16-21(24)8-7-20-4-3-13-31-28(20)27/h1-6,9-10,13,16,23,33H,7-8,11-12,14-15,17-18H2
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n/an/a 40n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Antagonist activity at histamine H1 receptor (unknown origin)


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126712
BindingDB Entry DOI: 10.7270/Q2736VDT
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50529271
PNG
(CHEMBL4445636)
Show SMILES [#8]-[#6](-[#6]-[#8]-c1ccccc1-[#7+](-[#8-])=O)-[#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1\c2ccc(Cl)cc2-[#6]-[#6]-c2cccnc-12
Show InChI InChI=1S/C28H28ClN3O4/c29-22-9-10-24-21(16-22)8-7-20-4-3-13-30-28(20)27(24)19-11-14-31(15-12-19)17-23(33)18-36-26-6-2-1-5-25(26)32(34)35/h1-6,9-10,13,16,23,33H,7-8,11-12,14-15,17-18H2
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n/an/a 53n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Antagonist activity at histamine H1 receptor (unknown origin)


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126712
BindingDB Entry DOI: 10.7270/Q2736VDT
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50529281
PNG
(CHEMBL4565774)
Show SMILES [#8]-[#6](-[#6]-[#8]-c1ccccc1C(F)(F)F)-[#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1\c2ccc(Cl)cc2-[#6]-[#6]-c2cccnc-12
Show InChI InChI=1S/C29H28ClF3N2O2/c30-22-9-10-24-21(16-22)8-7-20-4-3-13-34-28(20)27(24)19-11-14-35(15-12-19)17-23(36)18-37-26-6-2-1-5-25(26)29(31,32)33/h1-6,9-10,13,16,23,36H,7-8,11-12,14-15,17-18H2
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n/an/a 82n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Antagonist activity at histamine H1 receptor (unknown origin)


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126712
BindingDB Entry DOI: 10.7270/Q2736VDT
More data for this
Ligand-Target Pair