Found 27 hits with Last Name = 'weng' and Initial = 'w' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Adenosine receptor A1
(Oryctolagus cuniculus (Rabbit)) | BDBM25400
((2R,3R,4S,5R)-2-[6-(cyclopentylamino)-9H-purin-9-y...)Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12 Show InChI InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1 | PDB
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Pfizer Inc.
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 280: 122-8 (1997)
BindingDB Entry DOI: 10.7270/Q2J67FFH |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Oryctolagus cuniculus (Rabbit)) | BDBM21173
(1,3-dipropyl-8-cyclopentylxanthine | 8-cyclopentyl...)Show InChI InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18) | PDB
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Pfizer Inc.
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 280: 122-8 (1997)
BindingDB Entry DOI: 10.7270/Q2J67FFH |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Oryctolagus cuniculus (Rabbit)) | BDBM50006730
((R)-2-Hydroxymethyl-5-[6-(1-methyl-2-phenyl-ethyla...)Show SMILES CC(Cc1ccccc1)Nc1ncnc2n(cnc12)C1OC(CO)C(O)C1O Show InChI InChI=1S/C19H23N5O4/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h2-6,9-11,13,15-16,19,25-27H,7-8H2,1H3,(H,20,21,23) | PDB
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Pfizer Inc.
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 280: 122-8 (1997)
BindingDB Entry DOI: 10.7270/Q2J67FFH |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Oryctolagus cuniculus (Rabbit)) | BDBM21220
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1 | PDB
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Pfizer Inc.
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 280: 122-8 (1997)
BindingDB Entry DOI: 10.7270/Q2J67FFH |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Oryctolagus cuniculus (rabbit)) | BDBM50034171
(3,4-Dihydroxy-5-[6-(3-iodo-benzylamino)-purin-9-yl...)Show SMILES CNC(=O)C1OC(C(O)C1O)n1cnc2c(NCc3cccc(I)c3)ncnc12 Show InChI InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23) | UniProtKB/SwissProt
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Pfizer Inc.
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 280: 122-8 (1997)
BindingDB Entry DOI: 10.7270/Q2J67FFH |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Oryctolagus cuniculus (Rabbit)) | BDBM85036
(BW-A1433 | BWA1433 | CAS_129447 | NSC_129447)Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(C=CC(O)=O)cc1 |w:21.22| Show InChI InChI=1S/C20H22N4O4/c1-3-11-23-18-16(19(27)24(12-4-2)20(23)28)21-17(22-18)14-8-5-13(6-9-14)7-10-15(25)26/h5-10H,3-4,11-12H2,1-2H3,(H,21,22)(H,25,26)/b10-7+ | PDB
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Pfizer Inc.
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 280: 122-8 (1997)
BindingDB Entry DOI: 10.7270/Q2J67FFH |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Oryctolagus cuniculus (Rabbit)) | BDBM82557
(I-ABA | IABA | N(6)-(4-Amino-3-iodobenzyl)adenosin...)Show SMILES Nc1ccc(CNc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1I Show InChI InChI=1S/C17H19IN6O4/c18-9-3-8(1-2-10(9)19)4-20-15-12-16(22-6-21-15)24(7-23-12)17-14(27)13(26)11(5-25)28-17/h1-3,6-7,11,13-14,17,25-27H,4-5,19H2,(H,20,21,22)/t11-,13-,14-,17-/m1/s1 | PDB
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Pfizer Inc.
Curated by PDSP Ki Database
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J Pharmacol Exp Ther 280: 122-8 (1997)
BindingDB Entry DOI: 10.7270/Q2J67FFH |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Oryctolagus cuniculus (rabbit)) | BDBM82557
(I-ABA | IABA | N(6)-(4-Amino-3-iodobenzyl)adenosin...)Show SMILES Nc1ccc(CNc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1I Show InChI InChI=1S/C17H19IN6O4/c18-9-3-8(1-2-10(9)19)4-20-15-12-16(22-6-21-15)24(7-23-12)17-14(27)13(26)11(5-25)28-17/h1-3,6-7,11,13-14,17,25-27H,4-5,19H2,(H,20,21,22)/t11-,13-,14-,17-/m1/s1 | UniProtKB/SwissProt
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Pfizer Inc.
Curated by PDSP Ki Database
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J Pharmacol Exp Ther 280: 122-8 (1997)
BindingDB Entry DOI: 10.7270/Q2J67FFH |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Oryctolagus cuniculus (Rabbit)) | BDBM50207816
(CHEMBL273094 | N-(2-Amino-ethyl)-2-[4-(2,6-dioxo-1...)Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)NCCN)cc1 Show InChI InChI=1S/C21H28N6O4/c1-3-11-26-19-17(20(29)27(12-4-2)21(26)30)24-18(25-19)14-5-7-15(8-6-14)31-13-16(28)23-10-9-22/h5-8H,3-4,9-13,22H2,1-2H3,(H,23,28)(H,24,25) | PDB
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Pfizer Inc.
Curated by PDSP Ki Database
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J Pharmacol Exp Ther 280: 122-8 (1997)
BindingDB Entry DOI: 10.7270/Q2J67FFH |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Oryctolagus cuniculus (Rabbit)) | BDBM50037785
(2-(6-{[2-(4-aminophenyl)ethyl]amino}-9H-purin-9-yl...)Show SMILES Nc1ccc(CCNc2ncnc3n(cnc23)C2OC(CO)C(O)C2O)cc1 Show InChI InChI=1S/C18H22N6O4/c19-11-3-1-10(2-4-11)5-6-20-16-13-17(22-8-21-16)24(9-23-13)18-15(27)14(26)12(7-25)28-18/h1-4,8-9,12,14-15,18,25-27H,5-7,19H2,(H,20,21,22) | PDB
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Pfizer Inc.
Curated by PDSP Ki Database
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J Pharmacol Exp Ther 280: 122-8 (1997)
BindingDB Entry DOI: 10.7270/Q2J67FFH |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Sheep) | BDBM85036
(BW-A1433 | BWA1433 | CAS_129447 | NSC_129447)Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(C=CC(O)=O)cc1 |w:21.22| Show InChI InChI=1S/C20H22N4O4/c1-3-11-23-18-16(19(27)24(12-4-2)20(23)28)21-17(22-18)14-8-5-13(6-9-14)7-10-15(25)26/h5-10H,3-4,11-12H2,1-2H3,(H,21,22)(H,25,26)/b10-7+ | KEGG
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Pfizer Inc.
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 280: 122-8 (1997)
BindingDB Entry DOI: 10.7270/Q2J67FFH |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Oryctolagus cuniculus (rabbit)) | BDBM21220
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1 | UniProtKB/SwissProt
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Pfizer Inc.
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 280: 122-8 (1997)
BindingDB Entry DOI: 10.7270/Q2J67FFH |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Oryctolagus cuniculus (Rabbit)) | BDBM50034171
(3,4-Dihydroxy-5-[6-(3-iodo-benzylamino)-purin-9-yl...)Show SMILES CNC(=O)C1OC(C(O)C1O)n1cnc2c(NCc3cccc(I)c3)ncnc12 Show InChI InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23) | PDB
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Pfizer Inc.
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 280: 122-8 (1997)
BindingDB Entry DOI: 10.7270/Q2J67FFH |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Oryctolagus cuniculus (Rabbit)) | BDBM85037
(ABA | CAS_14375-45-2)Show SMILES CC(C=C[C@@]1(O)C(C)=CC(=O)CC1(C)C)=CC(O)=O |r,w:2.1,15.16,c:7| Show InChI InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/t15-/m1/s1 | PDB
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Pfizer Inc.
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 280: 122-8 (1997)
BindingDB Entry DOI: 10.7270/Q2J67FFH |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Homo sapiens (Human)) | BDBM85036
(BW-A1433 | BWA1433 | CAS_129447 | NSC_129447)Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(C=CC(O)=O)cc1 |w:21.22| Show InChI InChI=1S/C20H22N4O4/c1-3-11-23-18-16(19(27)24(12-4-2)20(23)28)21-17(22-18)14-8-5-13(6-9-14)7-10-15(25)26/h5-10H,3-4,11-12H2,1-2H3,(H,21,22)(H,25,26)/b10-7+ | PDB
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Pfizer Inc.
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 280: 122-8 (1997)
BindingDB Entry DOI: 10.7270/Q2J67FFH |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Oryctolagus cuniculus (rabbit)) | BDBM50037785
(2-(6-{[2-(4-aminophenyl)ethyl]amino}-9H-purin-9-yl...)Show SMILES Nc1ccc(CCNc2ncnc3n(cnc23)C2OC(CO)C(O)C2O)cc1 Show InChI InChI=1S/C18H22N6O4/c19-11-3-1-10(2-4-11)5-6-20-16-13-17(22-8-21-16)24(9-23-13)18-15(27)14(26)12(7-25)28-18/h1-4,8-9,12,14-15,18,25-27H,5-7,19H2,(H,20,21,22) | UniProtKB/SwissProt
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Pfizer Inc.
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 280: 122-8 (1997)
BindingDB Entry DOI: 10.7270/Q2J67FFH |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Oryctolagus cuniculus (rabbit)) | BDBM50006730
((R)-2-Hydroxymethyl-5-[6-(1-methyl-2-phenyl-ethyla...)Show SMILES CC(Cc1ccccc1)Nc1ncnc2n(cnc12)C1OC(CO)C(O)C1O Show InChI InChI=1S/C19H23N5O4/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h2-6,9-11,13,15-16,19,25-27H,7-8H2,1H3,(H,20,21,23) | UniProtKB/SwissProt
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Pfizer Inc.
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 280: 122-8 (1997)
BindingDB Entry DOI: 10.7270/Q2J67FFH |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Oryctolagus cuniculus (rabbit)) | BDBM25400
((2R,3R,4S,5R)-2-[6-(cyclopentylamino)-9H-purin-9-y...)Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12 Show InChI InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1 | UniProtKB/SwissProt
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Pfizer Inc.
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 280: 122-8 (1997)
BindingDB Entry DOI: 10.7270/Q2J67FFH |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM85036
(BW-A1433 | BWA1433 | CAS_129447 | NSC_129447)Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(C=CC(O)=O)cc1 |w:21.22| Show InChI InChI=1S/C20H22N4O4/c1-3-11-23-18-16(19(27)24(12-4-2)20(23)28)21-17(22-18)14-8-5-13(6-9-14)7-10-15(25)26/h5-10H,3-4,11-12H2,1-2H3,(H,21,22)(H,25,26)/b10-7+ | PDB
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Pfizer Inc.
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 280: 122-8 (1997)
BindingDB Entry DOI: 10.7270/Q2J67FFH |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Oryctolagus cuniculus (rabbit)) | BDBM85037
(ABA | CAS_14375-45-2)Show SMILES CC(C=C[C@@]1(O)C(C)=CC(=O)CC1(C)C)=CC(O)=O |r,w:2.1,15.16,c:7| Show InChI InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/t15-/m1/s1 | UniProtKB/SwissProt
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Pfizer Inc.
Curated by PDSP Ki Database
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J Pharmacol Exp Ther 280: 122-8 (1997)
BindingDB Entry DOI: 10.7270/Q2J67FFH |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Oryctolagus cuniculus (rabbit)) | BDBM50207816
(CHEMBL273094 | N-(2-Amino-ethyl)-2-[4-(2,6-dioxo-1...)Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)NCCN)cc1 Show InChI InChI=1S/C21H28N6O4/c1-3-11-26-19-17(20(29)27(12-4-2)21(26)30)24-18(25-19)14-5-7-15(8-6-14)31-13-16(28)23-10-9-22/h5-8H,3-4,9-13,22H2,1-2H3,(H,23,28)(H,24,25) | UniProtKB/SwissProt
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| 329 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 280: 122-8 (1997)
BindingDB Entry DOI: 10.7270/Q2J67FFH |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Oryctolagus cuniculus (rabbit)) | BDBM85036
(BW-A1433 | BWA1433 | CAS_129447 | NSC_129447)Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(C=CC(O)=O)cc1 |w:21.22| Show InChI InChI=1S/C20H22N4O4/c1-3-11-23-18-16(19(27)24(12-4-2)20(23)28)21-17(22-18)14-8-5-13(6-9-14)7-10-15(25)26/h5-10H,3-4,11-12H2,1-2H3,(H,21,22)(H,25,26)/b10-7+ | UniProtKB/SwissProt
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Pfizer Inc.
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 280: 122-8 (1997)
BindingDB Entry DOI: 10.7270/Q2J67FFH |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Oryctolagus cuniculus (rabbit)) | BDBM21173
(1,3-dipropyl-8-cyclopentylxanthine | 8-cyclopentyl...)Show InChI InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18) | UniProtKB/SwissProt
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| 1.12E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 280: 122-8 (1997)
BindingDB Entry DOI: 10.7270/Q2J67FFH |
More data for this
Ligand-Target Pair | |
Adenosine receptor A3
(Oryctolagus cuniculus (rabbit)) | BDBM82023
(4-(1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-pu...)Show SMILES Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1ccc(cc1)S(O)(=O)=O Show InChI InChI=1S/C13H12N4O5S/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)7-3-5-8(6-4-7)23(20,21)22/h3-6H,1-2H3,(H,14,15)(H,20,21,22) | UniProtKB/SwissProt
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| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 280: 122-8 (1997)
BindingDB Entry DOI: 10.7270/Q2J67FFH |
More data for this
Ligand-Target Pair | |
Tumor necrosis factor ligand superfamily member 11
(Homo sapiens) | BDBM50291910
(CHEMBL4172400)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(O)=O)NC1=O)C(=O)N[C@@H](CC(C)C)C(N)=O)NC(C)=O |r| Show InChI InChI=1S/C73H112N18O21S2/c1-8-40(6)60-72(112)85-48(24-27-58(97)98)65(105)89-52(33-42-15-10-9-11-16-42)69(109)90-55(71(111)86-50(61(75)101)31-38(2)3)37-114-113-36-54(80-41(7)92)70(110)82-46(17-12-13-29-74)64(104)83-47(23-26-57(95)96)62(102)79-35-56(94)81-45(18-14-30-78-73(76)77)63(103)88-53(34-43-19-21-44(93)22-20-43)68(108)87-51(32-39(4)5)67(107)84-49(66(106)91-60)25-28-59(99)100/h9-11,15-16,19-22,38-40,45-55,60,93H,8,12-14,17-18,23-37,74H2,1-7H3,(H2,75,101)(H,79,102)(H,80,92)(H,81,94)(H,82,110)(H,83,104)(H,84,107)(H,85,112)(H,86,111)(H,87,108)(H,88,103)(H,89,105)(H,90,109)(H,91,106)(H,95,96)(H,97,98)(H,99,100)(H4,76,77,78)/t40-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,60-/m0/s1 | PDB
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Similars
| Article
PubMed
| n/a | n/a | n/a | 3.09E+4 | n/a | n/a | n/a | n/a | n/a |
Second Military Medical University
Curated by ChEMBL
| Assay Description
Binding affinity to recombinant human sRANKL expressed in Escherichia coli by SPR assay |
Eur J Med Chem 145: 661-672 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.022
BindingDB Entry DOI: 10.7270/Q2DN47MC |
More data for this
Ligand-Target Pair | |
Tumor necrosis factor ligand superfamily member 11
(Homo sapiens) | BDBM50291908
(CHEMBL4165601)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r| Show InChI InChI=1S/C67H96N14O18S2/c1-7-36(5)54-64(96)73-44(24-26-52(84)85)57(89)76-48(31-38-13-10-9-11-14-38)60(92)79-51(34-101-100-33-50(62(94)72-45(58(90)80-54)25-27-53(86)87)78-56(88)43(68)30-39-16-20-41(82)21-17-39)63(95)77-49(32-40-18-22-42(83)23-19-40)59(91)75-47(29-35(3)4)61(93)81-55(37(6)8-2)65(97)74-46(66(98)99)15-12-28-71-67(69)70/h9-11,13-14,16-23,35-37,43-51,54-55,82-83H,7-8,12,15,24-34,68H2,1-6H3,(H,72,94)(H,73,96)(H,74,97)(H,75,91)(H,76,89)(H,77,95)(H,78,88)(H,79,92)(H,80,90)(H,81,93)(H,84,85)(H,86,87)(H,98,99)(H4,69,70,71)/t36-,37-,43-,44-,45-,46-,47-,48-,49-,50-,51-,54-,55-/m0/s1 | PDB
UniProtKB/SwissProt
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PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 2.75E+3 | n/a | n/a | n/a | n/a | n/a |
Second Military Medical University
Curated by ChEMBL
| Assay Description
Binding affinity to recombinant human sRANKL expressed in Escherichia coli by SPR assay |
Eur J Med Chem 145: 661-672 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.022
BindingDB Entry DOI: 10.7270/Q2DN47MC |
More data for this
Ligand-Target Pair | |
Tumor necrosis factor ligand superfamily member 11
(Homo sapiens) | BDBM50291909
(CHEMBL4161101)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(O)=O)NC1=O)C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)NC(C)=O |r| Show InChI InChI=1S/C85H131N21O28S2/c1-9-43(6)67-83(133)98-52(25-28-65(115)116)75(125)102-56(34-46-16-11-10-12-17-46)79(129)103-60(82(132)99-54(71(87)121)32-41(2)3)40-136-135-39-59(104-80(130)58(92-44(7)108)36-62(111)105-84-68(93-45(8)109)70(120)69(119)61(38-107)134-84)81(131)95-50(18-13-14-30-86)74(124)96-51(24-27-64(113)114)72(122)91-37-63(112)94-49(19-15-31-90-85(88)89)73(123)101-57(35-47-20-22-48(110)23-21-47)78(128)100-55(33-42(4)5)77(127)97-53(76(126)106-67)26-29-66(117)118/h10-12,16-17,20-23,41-43,49-61,67-70,84,107,110,119-120H,9,13-15,18-19,24-40,86H2,1-8H3,(H2,87,121)(H,91,122)(H,92,108)(H,93,109)(H,94,112)(H,95,131)(H,96,124)(H,97,127)(H,98,133)(H,99,132)(H,100,128)(H,101,123)(H,102,125)(H,103,129)(H,104,130)(H,105,111)(H,106,126)(H,113,114)(H,115,116)(H,117,118)(H4,88,89,90)/t43-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61+,67-,68+,69+,70+,84+/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 4.54E+3 | n/a | n/a | n/a | n/a | n/a |
Second Military Medical University
Curated by ChEMBL
| Assay Description
Binding affinity to recombinant human sRANKL expressed in Escherichia coli by SPR assay |
Eur J Med Chem 145: 661-672 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.022
BindingDB Entry DOI: 10.7270/Q2DN47MC |
More data for this
Ligand-Target Pair | |
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