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Compile Data Set for Download or QSAR

Found 29 hits of kd for UniProtKB: P29275   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50229885
PNG
(CHEMBL260331 | CHEMBL506685 | N-(benzo[d][1,3]diox...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cc(OCC(=O)Nc2ccc3OCOc3c2)nn1C
Show InChI InChI=1S/C24H27N7O6/c1-4-8-30-22-20(23(33)31(9-5-2)24(30)34)26-21(27-22)15-11-19(28-29(15)3)35-12-18(32)25-14-6-7-16-17(10-14)37-13-36-16/h6-7,10-11H,4-5,8-9,12-13H2,1-3H3,(H,25,32)(H,26,27)
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n/an/an/a 1.70n/an/an/an/an/a



University of Isfahan

Curated by ChEMBL


Assay Description
Binding affinity of [3H]-MRE 2029-F20 towards human adenosine A2b receptor expressed in CHO cells


Bioorg Med Chem Lett 14: 3611-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.110
BindingDB Entry DOI: 10.7270/Q2QF8SBN
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50275499
PNG
(2-(4-fluorophenyl)-3-(4-pyridinyl)pyrazolo-[1,5-a]...)
Show SMILES Fc1ccc(cc1)-c1nn2ccccc2c1-c1ccncc1
Show InChI InChI=1S/C18H12FN3/c19-15-6-4-14(5-7-15)18-17(13-8-10-20-11-9-13)16-3-1-2-12-22(16)21-18/h1-12H
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n/an/an/a 280n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00099
BindingDB Entry DOI: 10.7270/Q23200WW
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50268232
PNG
(8-(4-(4-(4-Chlorophenyl)piperazine-1-sulfonyl)phen...)
Show SMILES CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(=O)(=O)N1CCN(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C24H25ClN6O4S/c1-2-11-31-23(32)20-22(28-24(31)33)27-21(26-20)16-3-9-19(10-4-16)36(34,35)30-14-12-29(13-15-30)18-7-5-17(25)6-8-18/h3-10H,2,11-15H2,1H3,(H,26,27)(H,28,33)
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n/an/an/a 0.403n/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant adenosine A2B receptor expressed in CHO cells by saturation experiment


J Med Chem 52: 3994-4006 (2009)


Article DOI: 10.1021/jm900413e
BindingDB Entry DOI: 10.7270/Q24J0G1M
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50086170
PNG
((4-Cyano-phenyl)-carbamic acid 4-(2,6-dioxo-1,3-di...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)Nc2ccc(cc2)C#N)cc1
Show InChI InChI=1S/C26H26N6O4/c1-3-13-31-24-22(25(34)32(14-4-2)26(31)35)29-23(30-24)18-7-11-20(12-8-18)36-16-21(33)28-19-9-5-17(15-27)6-10-19/h5-12H,3-4,13-14,16H2,1-2H3,(H,28,33)(H,29,30)
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n/an/an/a 1.13n/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2B receptor


J Med Chem 52: 3994-4006 (2009)


Article DOI: 10.1021/jm900413e
BindingDB Entry DOI: 10.7270/Q24J0G1M
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50229885
PNG
(CHEMBL260331 | CHEMBL506685 | N-(benzo[d][1,3]diox...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cc(OCC(=O)Nc2ccc3OCOc3c2)nn1C
Show InChI InChI=1S/C24H27N7O6/c1-4-8-30-22-20(23(33)31(9-5-2)24(30)34)26-21(27-22)15-11-19(28-29(15)3)35-12-18(32)25-14-6-7-16-17(10-14)37-13-36-16/h6-7,10-11H,4-5,8-9,12-13H2,1-3H3,(H,25,32)(H,26,27)
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n/an/an/a 1.65n/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2B receptor


J Med Chem 52: 3994-4006 (2009)


Article DOI: 10.1021/jm900413e
BindingDB Entry DOI: 10.7270/Q24J0G1M
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50268107
PNG
(CHEMBL485862 | CHEMBL500634 | N-(2-(2-phenyl-6-(4-...)
Show SMILES CC(=O)NCCNc1nc(nc2[nH]c(cc12)C(=O)N1CCN(CCCc2ccccc2)CC1)-c1ccccc1
Show InChI InChI=1S/C30H35N7O2/c1-22(38)31-14-15-32-28-25-21-26(33-29(25)35-27(34-28)24-12-6-3-7-13-24)30(39)37-19-17-36(18-20-37)16-8-11-23-9-4-2-5-10-23/h2-7,9-10,12-13,21H,8,11,14-20H2,1H3,(H,31,38)(H2,32,33,34,35)
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n/an/an/a 0.170n/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2B receptor


J Med Chem 52: 3994-4006 (2009)


Article DOI: 10.1021/jm900413e
BindingDB Entry DOI: 10.7270/Q24J0G1M
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50268085
PNG
(CHEMBL490262 | CHEMBL521280 | N-(2-hydroxyethyl)-2...)
Show SMILES CCCn1c(=O)n(C)c2cc([nH]c2c1=O)-c1ccc(OCC(=O)NCCO)cc1
Show InChI InChI=1S/C20H24N4O5/c1-3-9-24-19(27)18-16(23(2)20(24)28)11-15(22-18)13-4-6-14(7-5-13)29-12-17(26)21-8-10-25/h4-7,11,22,25H,3,8-10,12H2,1-2H3,(H,21,26)
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n/an/an/a 60n/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2B receptor


J Med Chem 52: 3994-4006 (2009)


Article DOI: 10.1021/jm900413e
BindingDB Entry DOI: 10.7270/Q24J0G1M
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50583640
PNG
(CHEMBL5075285)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C12CCC(CC1)(CC2)C(=O)NCCNC(=O)CCNC(=O)CCNC(=O)CCCCCNC(=O)COc1ccc(\C=C\C2=[N+]3C(C=C2)=Cc2ccc(-c4cccs4)n2[B-]3(F)F)cc1 |c:66,68,t:63|
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n/an/an/a 7.80n/an/an/an/an/a


TBA

Assay Description
Binding affinity to NLuc human A2B adenosine receptor expressed in HEK293-A cells in presence of 1 uM PSB603 by NanoBRET binding assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02067
BindingDB Entry DOI: 10.7270/Q2CV4NM3
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50583641
PNG
(CHEMBL5086197)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C12CCC(CC1)(CC2)C(=O)NCCNC(=O)CCNC(=O)CCNC(=O)CCCCC[N+]1=C(\C=C\C=C\C=C2\N(C)c3ccc(cc3C2(C)C)S(O)(=O)=O)C(C)(C)c2cc(ccc12)S([O-])(=O)=O |c:52|
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n/an/an/a<1.00E+3n/an/an/an/an/a


TBA

Assay Description
Binding affinity to NLuc human A2B adenosine receptor expressed in HEK293-A cells in presence of 1 uM PSB603 by NanoBRET binding assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02067
BindingDB Entry DOI: 10.7270/Q2CV4NM3
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50583644
PNG
(CHEMBL5080679)
Show SMILES CCCn1c(=O)n(CCCNC(=O)c2ccc(cc2)C(=O)NCCNC(=O)CCNC(=O)CCCCCNC(=O)COc2ccc(\C=C\C3=[N+]4C(C=C3)=Cc3ccc(-c5cccs5)n3[B-]4(F)F)cc2)c2nc([nH]c2c1=O)C12CC3CC(CC(C3)C1)C2 |c:52,54,t:49,TLB:79:80:77.78.83:84,THB:81:80:77:83.82.84,81:82:77:85.79.80,79:78:84:85.80.81|
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n/an/an/a 55n/an/an/an/an/a


TBA

Assay Description
Binding affinity to NLuc human A2B adenosine receptor expressed in HEK293-A cells in presence of 1 uM PSB603 by NanoBRET binding assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02067
BindingDB Entry DOI: 10.7270/Q2CV4NM3
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50150074
PNG
(2-Amino-4-(4-hydroxy-phenyl)-6-(1H-imidazol-2-ylme...)
Show SMILES Nc1nc(SCc2ncc[nH]2)c(C#N)c(-c2ccc(O)cc2)c1C#N
Show InChI InChI=1S/C17H12N6OS/c18-7-12-15(10-1-3-11(24)4-2-10)13(8-19)17(23-16(12)20)25-9-14-21-5-6-22-14/h1-6,24H,9H2,(H2,20,23)(H,21,22)
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n/an/an/a 1.10n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00099
BindingDB Entry DOI: 10.7270/Q23200WW
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50275499
PNG
(2-(4-fluorophenyl)-3-(4-pyridinyl)pyrazolo-[1,5-a]...)
Show SMILES Fc1ccc(cc1)-c1nn2ccccc2c1-c1ccncc1
Show InChI InChI=1S/C18H12FN3/c19-15-6-4-14(5-7-15)18-17(13-8-10-20-11-9-13)16-3-1-2-12-22(16)21-18/h1-12H
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n/an/an/a 1.5n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00099
BindingDB Entry DOI: 10.7270/Q23200WW
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50275499
PNG
(2-(4-fluorophenyl)-3-(4-pyridinyl)pyrazolo-[1,5-a]...)
Show SMILES Fc1ccc(cc1)-c1nn2ccccc2c1-c1ccncc1
Show InChI InChI=1S/C18H12FN3/c19-15-6-4-14(5-7-15)18-17(13-8-10-20-11-9-13)16-3-1-2-12-22(16)21-18/h1-12H
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n/an/an/a 1.5n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00099
BindingDB Entry DOI: 10.7270/Q23200WW
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50150074
PNG
(2-Amino-4-(4-hydroxy-phenyl)-6-(1H-imidazol-2-ylme...)
Show SMILES Nc1nc(SCc2ncc[nH]2)c(C#N)c(-c2ccc(O)cc2)c1C#N
Show InChI InChI=1S/C17H12N6OS/c18-7-12-15(10-1-3-11(24)4-2-10)13(8-19)17(23-16(12)20)25-9-14-21-5-6-22-14/h1-6,24H,9H2,(H2,20,23)(H,21,22)
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n/an/an/a 3.07E+3n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00099
BindingDB Entry DOI: 10.7270/Q23200WW
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50595371
PNG
(CHEMBL5193006)
Show SMILES Nc1nsc(n1)-c1ccccc1
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n/an/an/a 1.08E+5n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00099
BindingDB Entry DOI: 10.7270/Q23200WW
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM152260
PNG
(US8993552, 1F4 Compound 44)
Show SMILES Cc1nn(nc1C(N)=O)-c1ccccc1
Show InChI InChI=1S/C10H10N4O/c1-7-9(10(11)15)13-14(12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H2,11,15)
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n/an/an/a 1.40E+5n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00099
BindingDB Entry DOI: 10.7270/Q23200WW
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50595372
PNG
(CHEMBL5195119)
Show SMILES O=C(NCc1ccccc1)c1ccc2nonc2c1
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n/an/an/a 2.20E+4n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00099
BindingDB Entry DOI: 10.7270/Q23200WW
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50520329
PNG
(CHEMBL4550896)
Show SMILES O=C(Nc1ccc2ccccc2n1)c1ccco1
Show InChI InChI=1S/C14H10N2O2/c17-14(12-6-3-9-18-12)16-13-8-7-10-4-1-2-5-11(10)15-13/h1-9H,(H,15,16,17)
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n/an/an/a 1.23E+5n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00099
BindingDB Entry DOI: 10.7270/Q23200WW
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50207720
PNG
(CHEMBL3954022)
Show SMILES Nc1ccc2nnc(-c3ccccc3)n2n1
Show InChI InChI=1S/C11H9N5/c12-9-6-7-10-13-14-11(16(10)15-9)8-4-2-1-3-5-8/h1-7H,(H2,12,15)
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n/an/an/a 1.20E+5n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00099
BindingDB Entry DOI: 10.7270/Q23200WW
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50595374
PNG
(CHEMBL5197070)
Show SMILES CC(C)n1ncc2cc(cnc12)C(=O)NCc1ccco1
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n/an/an/a 8.00E+4n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00099
BindingDB Entry DOI: 10.7270/Q23200WW
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50595375
PNG
(CHEMBL1573515)
Show SMILES O=c1cc(NCc2ccccc2)nc2ccccn12
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n/an/an/a 1.99E+5n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00099
BindingDB Entry DOI: 10.7270/Q23200WW
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50595376
PNG
(CHEMBL47633)
Show SMILES Nc1nc(ns1)-c1ccccc1
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n/an/an/a 6.07E+4n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00099
BindingDB Entry DOI: 10.7270/Q23200WW
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50595378
PNG
(CHEMBL5204663)
Show SMILES Cn1c(=O)[nH]c2ccccc2c1=O
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n/an/an/a 1.48E+5n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00099
BindingDB Entry DOI: 10.7270/Q23200WW
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50595379
PNG
(CHEMBL5193059)
Show SMILES CC(C)NC(=O)c1cc([nH]n1)-c1ccccc1
PDB

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n/an/an/a 1.96E+5n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00099
BindingDB Entry DOI: 10.7270/Q23200WW
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50595380
PNG
(BENZOGUANAMINE)
Show SMILES Nc1nc(N)nc(n1)-c1ccccc1
PDB

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n/an/an/a 1.07E+5n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00099
BindingDB Entry DOI: 10.7270/Q23200WW
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50595381
PNG
(CHEMBL5184937)
Show SMILES Nc1nsc(n1)-c1ccc(Cl)cc1
PDB

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n/an/an/a 4.50E+4n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00099
BindingDB Entry DOI: 10.7270/Q23200WW
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50595382
PNG
(CHEMBL5208068)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(=O)Nc1cccc(Cl)c1
PDB

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n/an/an/a 1.93E+4n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00099
BindingDB Entry DOI: 10.7270/Q23200WW
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM6659
PNG
(1-phenyl-3-pyridin-2-ylurea | Diarylurea deriv. 14...)
Show SMILES O=C(Nc1ccccc1)Nc1ccccn1
Show InChI InChI=1S/C12H11N3O/c16-12(14-10-6-2-1-3-7-10)15-11-8-4-5-9-13-11/h1-9H,(H2,13,14,15,16)
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n/an/an/a 4.33E+4n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00099
BindingDB Entry DOI: 10.7270/Q23200WW
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM50268232
PNG
(8-(4-(4-(4-Chlorophenyl)piperazine-1-sulfonyl)phen...)
Show SMILES CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(=O)(=O)N1CCN(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C24H25ClN6O4S/c1-2-11-31-23(32)20-22(28-24(31)33)27-21(26-20)16-3-9-19(10-4-16)36(34,35)30-14-12-29(13-15-30)18-7-5-17(25)6-8-18/h3-10H,2,11-15H2,1H3,(H,26,27)(H,28,33)
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n/an/an/a 0.652n/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant adenosine A2B receptor expressed in CHO cells by kinetic experiment


J Med Chem 52: 3994-4006 (2009)


Article DOI: 10.1021/jm900413e
BindingDB Entry DOI: 10.7270/Q24J0G1M
More data for this
Ligand-Target Pair