Found 2811 hits with Last Name = 'di francesco' and Initial = 'e' 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 A2a
(Rattus norvegicus (rat)) | BDBM85208
(S-PHPNECA)Show SMILES CCNC(=O)[C@@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)C#CC(O)c1ccccc1 Show InChI InChI=1S/C21H22N6O5/c1-2-23-20(31)17-15(29)16(30)21(32-17)27-10-24-14-18(22)25-13(26-19(14)27)9-8-12(28)11-6-4-3-5-7-11/h3-7,10,12,15-17,21,28-30H,2H2,1H3,(H,23,31)(H2,22,25,26)/t12?,15-,16+,17+,21?/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Università di Camerino
Curated by PDSP Ki Database
| |
Bioorg Med Chem 5: 2267-75 (1997)
Article DOI: 10.1016/s0968-0896(97)00172-7
BindingDB Entry DOI: 10.7270/Q24Q7SJF |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50041905
(5-[6-Amino-2-(3-hydroxy-3-phenyl-prop-1-ynyl)-puri...)Show SMILES CCNC(=O)C1OC(C(O)C1O)n1cnc2c(N)nc(nc12)C#CC(O)c1ccccc1 Show InChI InChI=1S/C21H22N6O5/c1-2-23-20(31)17-15(29)16(30)21(32-17)27-10-24-14-18(22)25-13(26-19(14)27)9-8-12(28)11-6-4-3-5-7-11/h3-7,10,12,15-17,21,28-30H,2H2,1H3,(H,23,31)(H2,22,25,26) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.900 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Università di Camerino
Curated by PDSP Ki Database
| |
Bioorg Med Chem 5: 2267-75 (1997)
Article DOI: 10.1016/s0968-0896(97)00172-7
BindingDB Entry DOI: 10.7270/Q24Q7SJF |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Rattus norvegicus (rat)) | BDBM50454421
(CHEMBL2113529)Show SMILES CCCCCCc1nc(N)c2ncn([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC)c2n1 |r| Show InChI InChI=1S/C18H28N6O4/c1-3-5-6-7-8-10-22-15(19)11-16(23-10)24(9-21-11)18-13(26)12(25)14(28-18)17(27)20-4-2/h9,12-14,18,25-26H,3-8H2,1-2H3,(H,20,27)(H2,19,22,23)/t12-,13+,14-,18+/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Camerino
Curated by ChEMBL
| Assay Description
Displacement of [3H]CHA from Adenosine A1 receptor of rat brain |
J Med Chem 39: 4211-7 (1996)
Article DOI: 10.1021/jm960376g
BindingDB Entry DOI: 10.7270/Q2542P7Q |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Rattus norvegicus (rat)) | BDBM50454422
(CHEMBL2113525)Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(\C=C/CCCc3ccccc3)nc12 |r| Show InChI InChI=1S/C23H28N6O4/c1-2-25-22(32)19-17(30)18(31)23(33-19)29-13-26-16-20(24)27-15(28-21(16)29)12-8-4-7-11-14-9-5-3-6-10-14/h3,5-6,8-10,12-13,17-19,23,30-31H,2,4,7,11H2,1H3,(H,25,32)(H2,24,27,28)/b12-8-/t17-,18+,19-,23+/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Camerino
Curated by ChEMBL
| Assay Description
Displacement of [3H]CHA from Adenosine A1 receptor of rat brain |
J Med Chem 39: 4211-7 (1996)
Article DOI: 10.1021/jm960376g
BindingDB Entry DOI: 10.7270/Q2542P7Q |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50369168
(CHEMBL608918)Show SMILES CCCCCCc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 |r| Show InChI InChI=1S/C16H25N5O4/c1-2-3-4-5-6-10-19-14(17)11-15(20-10)21(8-18-11)16-13(24)12(23)9(7-22)25-16/h8-9,12-13,16,22-24H,2-7H2,1H3,(H2,17,19,20)/t9-,12-,13-,16?/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Camerino
Curated by ChEMBL
| Assay Description
Displacement of [3H]-CGS- 51680 from Adenosine A2A receptor of rat striatum. |
J Med Chem 39: 4211-7 (1996)
Article DOI: 10.1021/jm960376g
BindingDB Entry DOI: 10.7270/Q2542P7Q |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Rattus norvegicus (rat)) | BDBM50369168
(CHEMBL608918)Show SMILES CCCCCCc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 |r| Show InChI InChI=1S/C16H25N5O4/c1-2-3-4-5-6-10-19-14(17)11-15(20-10)21(8-18-11)16-13(24)12(23)9(7-22)25-16/h8-9,12-13,16,22-24H,2-7H2,1H3,(H2,17,19,20)/t9-,12-,13-,16?/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Camerino
Curated by ChEMBL
| Assay Description
Displacement of [3H]CHA from Adenosine A1 receptor of rat brain |
J Med Chem 39: 4211-7 (1996)
Article DOI: 10.1021/jm960376g
BindingDB Entry DOI: 10.7270/Q2542P7Q |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50454091
(CHEMBL2113450)Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)C#CCCCc1ccccc1 |r| Show InChI InChI=1S/C23H26N6O4/c1-2-25-22(32)19-17(30)18(31)23(33-19)29-13-26-16-20(24)27-15(28-21(16)29)12-8-4-7-11-14-9-5-3-6-10-14/h3,5-6,9-10,13,17-19,23,30-31H,2,4,7,11H2,1H3,(H,25,32)(H2,24,27,28)/t17-,18+,19-,23+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Camerino
Curated by ChEMBL
| Assay Description
Displacement of [3H]-CGS- 51680 from Adenosine A2A receptor of rat striatum. |
J Med Chem 39: 4211-7 (1996)
Article DOI: 10.1021/jm960376g
BindingDB Entry DOI: 10.7270/Q2542P7Q |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50454423
(CHEMBL2113528)Show SMILES CCCC\C=C\c1nc(N)c2ncn([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC)c2n1 |r| Show InChI InChI=1S/C18H26N6O4/c1-3-5-6-7-8-10-22-15(19)11-16(23-10)24(9-21-11)18-13(26)12(25)14(28-18)17(27)20-4-2/h7-9,12-14,18,25-26H,3-6H2,1-2H3,(H,20,27)(H2,19,22,23)/b8-7+/t12-,13+,14-,18+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Camerino
Curated by ChEMBL
| Assay Description
Displacement of [3H]-CGS- 51680 from Adenosine A2A receptor of rat striatum. |
J Med Chem 39: 4211-7 (1996)
Article DOI: 10.1021/jm960376g
BindingDB Entry DOI: 10.7270/Q2542P7Q |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50453224
(2-(l-hexyn-l-yl)-adenosine-5'-N-methyluronamide (1...)Show SMILES CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC)c2n1 Show InChI InChI=1S/C18H24N6O4/c1-3-5-6-7-8-10-22-15(19)11-16(23-10)24(9-21-11)18-13(26)12(25)14(28-18)17(27)20-4-2/h9,12-14,18,25-26H,3-6H2,1-2H3,(H,20,27)(H2,19,22,23)/t12-,13+,14-,18+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Camerino
Curated by ChEMBL
| Assay Description
Displacement of [3H]-CGS- 51680 from Adenosine A2A receptor of rat striatum. |
J Med Chem 39: 4211-7 (1996)
Article DOI: 10.1021/jm960376g
BindingDB Entry DOI: 10.7270/Q2542P7Q |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50119168
((2R,3R,4S,5R)-2-(6-Amino-2-hex-1-ynyl-purin-9-yl)-...)Show SMILES CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 Show InChI InChI=1S/C16H21N5O4/c1-2-3-4-5-6-10-19-14(17)11-15(20-10)21(8-18-11)16-13(24)12(23)9(7-22)25-16/h8-9,12-13,16,22-24H,2-4,7H2,1H3,(H2,17,19,20)/t9-,12-,13-,16-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Camerino
Curated by ChEMBL
| Assay Description
Displacement of [3H]-CGS- 51680 from Adenosine A2A receptor of rat striatum. |
J Med Chem 39: 4211-7 (1996)
Article DOI: 10.1021/jm960376g
BindingDB Entry DOI: 10.7270/Q2542P7Q |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50004461
((2S,3R,5R)-5-[6-amino-2-(hex-1-yn-1-yl)-9H-purin-9...)Show SMILES CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@@H]([C@H](O)C3O)C(=O)NCC)c2n1 Show InChI InChI=1S/C18H24N6O4/c1-3-5-6-7-8-10-22-15(19)11-16(23-10)24(9-21-11)18-13(26)12(25)14(28-18)17(27)20-4-2/h9,12-14,18,25-26H,3-6H2,1-2H3,(H,20,27)(H2,19,22,23)/t12-,13?,14+,18-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| Purchase
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Università di Camerino
Curated by PDSP Ki Database
| |
Bioorg Med Chem 5: 2267-75 (1997)
Article DOI: 10.1016/s0968-0896(97)00172-7
BindingDB Entry DOI: 10.7270/Q24Q7SJF |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Rattus norvegicus (rat)) | BDBM50041905
(5-[6-Amino-2-(3-hydroxy-3-phenyl-prop-1-ynyl)-puri...)Show SMILES CCNC(=O)C1OC(C(O)C1O)n1cnc2c(N)nc(nc12)C#CC(O)c1ccccc1 Show InChI InChI=1S/C21H22N6O5/c1-2-23-20(31)17-15(29)16(30)21(32-17)27-10-24-14-18(22)25-13(26-19(14)27)9-8-12(28)11-6-4-3-5-7-11/h3-7,10,12,15-17,21,28-30H,2H2,1H3,(H,23,31)(H2,22,25,26) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Università di Camerino
Curated by PDSP Ki Database
| |
Bioorg Med Chem 5: 2267-75 (1997)
Article DOI: 10.1016/s0968-0896(97)00172-7
BindingDB Entry DOI: 10.7270/Q24Q7SJF |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50115630
((2S,3R,4S)-5-[6-amino-2-(3-hydroxy-3-phenylprop-1-...)Show SMILES CCNC(=O)[C@H]1OC([C@@H](O)[C@H]1O)n1cnc2c(N)nc(nc12)C#CC(O)c1ccccc1 Show InChI InChI=1S/C21H22N6O5/c1-2-23-20(31)17-15(29)16(30)21(32-17)27-10-24-14-18(22)25-13(26-19(14)27)9-8-12(28)11-6-4-3-5-7-11/h3-7,10,12,15-17,21,28-30H,2H2,1H3,(H,23,31)(H2,22,25,26)/t12?,15-,16+,17+,21?/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Università di Camerino
Curated by PDSP Ki Database
| |
Bioorg Med Chem 5: 2267-75 (1997)
Article DOI: 10.1016/s0968-0896(97)00172-7
BindingDB Entry DOI: 10.7270/Q24Q7SJF |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50454426
(CHEMBL2304158)Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(\C=C\CCCc3ccccc3)nc12 Show InChI InChI=1S/C23H28N6O4/c1-2-25-22(32)19-17(30)18(31)23(33-19)29-13-26-16-20(24)27-15(28-21(16)29)12-8-4-7-11-14-9-5-3-6-10-14/h3,5-6,8-10,12-13,17-19,23,30-31H,2,4,7,11H2,1H3,(H,25,32)(H2,24,27,28)/b12-8+/t17-,18+,19-,23+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 3.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Camerino
Curated by ChEMBL
| Assay Description
Displacement of [3H]-CGS- 51680 from Adenosine A2A receptor of rat striatum. |
J Med Chem 39: 4211-7 (1996)
Article DOI: 10.1021/jm960376g
BindingDB Entry DOI: 10.7270/Q2542P7Q |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Rattus norvegicus (rat)) | BDBM85208
(S-PHPNECA)Show SMILES CCNC(=O)[C@@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)C#CC(O)c1ccccc1 Show InChI InChI=1S/C21H22N6O5/c1-2-23-20(31)17-15(29)16(30)21(32-17)27-10-24-14-18(22)25-13(26-19(14)27)9-8-12(28)11-6-4-3-5-7-11/h3-7,10,12,15-17,21,28-30H,2H2,1H3,(H,23,31)(H2,22,25,26)/t12?,15-,16+,17+,21?/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Università di Camerino
Curated by PDSP Ki Database
| |
Bioorg Med Chem 5: 2267-75 (1997)
Article DOI: 10.1016/s0968-0896(97)00172-7
BindingDB Entry DOI: 10.7270/Q24Q7SJF |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Rattus norvegicus (rat)) | BDBM50115630
((2S,3R,4S)-5-[6-amino-2-(3-hydroxy-3-phenylprop-1-...)Show SMILES CCNC(=O)[C@H]1OC([C@@H](O)[C@H]1O)n1cnc2c(N)nc(nc12)C#CC(O)c1ccccc1 Show InChI InChI=1S/C21H22N6O5/c1-2-23-20(31)17-15(29)16(30)21(32-17)27-10-24-14-18(22)25-13(26-19(14)27)9-8-12(28)11-6-4-3-5-7-11/h3-7,10,12,15-17,21,28-30H,2H2,1H3,(H,23,31)(H2,22,25,26)/t12?,15-,16+,17+,21?/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 5.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Università di Camerino
Curated by PDSP Ki Database
| |
Bioorg Med Chem 5: 2267-75 (1997)
Article DOI: 10.1016/s0968-0896(97)00172-7
BindingDB Entry DOI: 10.7270/Q24Q7SJF |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | 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
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| 7.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Camerino
Curated by ChEMBL
| Assay Description
Displacement of [3H]-CGS- 51680 from Adenosine A2A receptor of rat striatum. |
J Med Chem 39: 4211-7 (1996)
Article DOI: 10.1021/jm960376g
BindingDB Entry DOI: 10.7270/Q2542P7Q |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Adenosine receptor A1
(Rattus norvegicus (rat)) | 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
Reactome pathway
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PubMed
| 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Camerino
Curated by ChEMBL
| Assay Description
Displacement of [3H]CHA from Adenosine A1 receptor of rat brain |
J Med Chem 39: 4211-7 (1996)
Article DOI: 10.1021/jm960376g
BindingDB Entry DOI: 10.7270/Q2542P7Q |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50119153
((2R,3R,4S,5R)-2-[6-Amino-2-((E)-hex-1-enyl)-purin-...)Show SMILES CCCC\C=C\c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 Show InChI InChI=1S/C16H23N5O4/c1-2-3-4-5-6-10-19-14(17)11-15(20-10)21(8-18-11)16-13(24)12(23)9(7-22)25-16/h5-6,8-9,12-13,16,22-24H,2-4,7H2,1H3,(H2,17,19,20)/b6-5+/t9-,12-,13-,16-/m1/s1 | PDB
MMDB
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PubMed
| 14 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Camerino
Curated by ChEMBL
| Assay Description
Displacement of [3H]-CGS- 51680 from Adenosine A2A receptor of rat striatum. |
J Med Chem 39: 4211-7 (1996)
Article DOI: 10.1021/jm960376g
BindingDB Entry DOI: 10.7270/Q2542P7Q |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50454422
(CHEMBL2113525)Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(\C=C/CCCc3ccccc3)nc12 |r| Show InChI InChI=1S/C23H28N6O4/c1-2-25-22(32)19-17(30)18(31)23(33-19)29-13-26-16-20(24)27-15(28-21(16)29)12-8-4-7-11-14-9-5-3-6-10-14/h3,5-6,8-10,12-13,17-19,23,30-31H,2,4,7,11H2,1H3,(H,25,32)(H2,24,27,28)/b12-8-/t17-,18+,19-,23+/m0/s1 | PDB
MMDB
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UniChem
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PubMed
| 51 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Camerino
Curated by ChEMBL
| Assay Description
Displacement of [3H]-CGS- 51680 from Adenosine A2A receptor of rat striatum. |
J Med Chem 39: 4211-7 (1996)
Article DOI: 10.1021/jm960376g
BindingDB Entry DOI: 10.7270/Q2542P7Q |
More data for this
Ligand-Target Pair | |
Falcipain 2
(Plasmodium falciparum) | BDBM50371561
(CHEMBL405741)Show SMILES COc1ccc(cc1)S(=O)(=O)C=C[C@H](CCc1ccccc1)NC(=O)CN1c2ccccc2C(=N[C@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C1=O)c1ccccc1 |w:11.11,c:36| Show InChI InChI=1S/C44H38ClF3N4O7S/c1-58-33-19-21-34(22-20-33)60(56,57)25-24-32(18-16-29-10-4-2-5-11-29)49-40(53)27-52-39-15-9-8-14-35(39)41(30-12-6-3-7-13-30)50-38(42(52)54)28-59-43(55)51-37-23-17-31(45)26-36(37)44(46,47)48/h2-15,17,19-26,32,38H,16,18,27-28H2,1H3,(H,49,53)(H,51,55)/t32-,38+/m0/s1 | PDB
MMDB
UniProtKB/TrEMBL
B.MOAD
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| CHEMBL
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PC sid
UniChem
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| Article
PubMed
| 53 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Messina
Curated by ChEMBL
| Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 |
J Med Chem 51: 988-96 (2008)
Article DOI: 10.1021/jm701141u
BindingDB Entry DOI: 10.7270/Q2SX6F2M |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50369167
(CHEMBL611256)Show SMILES CCCC\C=C/c1nc(N)c2ncn(C3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC)c2n1 |r| Show InChI InChI=1S/C18H26N6O4/c1-3-5-6-7-8-10-22-15(19)11-16(23-10)24(9-21-11)18-13(26)12(25)14(28-18)17(27)20-4-2/h7-9,12-14,18,25-26H,3-6H2,1-2H3,(H,20,27)(H2,19,22,23)/b8-7-/t12-,13+,14-,18?/m0/s1 | PDB
MMDB
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UniChem
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PubMed
| 70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Camerino
Curated by ChEMBL
| Assay Description
Displacement of [3H]-CGS- 51680 from Adenosine A2A receptor of rat striatum. |
J Med Chem 39: 4211-7 (1996)
Article DOI: 10.1021/jm960376g
BindingDB Entry DOI: 10.7270/Q2542P7Q |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Rattus norvegicus (rat)) | BDBM50119168
((2R,3R,4S,5R)-2-(6-Amino-2-hex-1-ynyl-purin-9-yl)-...)Show SMILES CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 Show InChI InChI=1S/C16H21N5O4/c1-2-3-4-5-6-10-19-14(17)11-15(20-10)21(8-18-11)16-13(24)12(23)9(7-22)25-16/h8-9,12-13,16,22-24H,2-4,7H2,1H3,(H2,17,19,20)/t9-,12-,13-,16-/m1/s1 | PDB
Reactome pathway
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PC sid
UniChem
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PubMed
| 98 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Camerino
Curated by ChEMBL
| Assay Description
Displacement of [3H]CHA from Adenosine A1 receptor of rat brain |
J Med Chem 39: 4211-7 (1996)
Article DOI: 10.1021/jm960376g
BindingDB Entry DOI: 10.7270/Q2542P7Q |
More data for this
Ligand-Target Pair | |
Falcipain 2
(Plasmodium falciparum) | BDBM50371567
(CHEMBL270278)Show SMILES CCS(=O)(=O)C=CCNC(=O)CN1c2ccccc2C(=N[C@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C1=O)c1ccccc1 |w:6.6,c:20| Show InChI InChI=1S/C31H28ClF3N4O6S/c1-2-46(43,44)16-8-15-36-27(40)18-39-26-12-7-6-11-22(26)28(20-9-4-3-5-10-20)37-25(29(39)41)19-45-30(42)38-24-14-13-21(32)17-23(24)31(33,34)35/h3-14,16-17,25H,2,15,18-19H2,1H3,(H,36,40)(H,38,42)/t25-/m1/s1 | PDB
MMDB
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| CHEMBL
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PC sid
UniChem
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| Article
PubMed
| 110 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Messina
Curated by ChEMBL
| Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 |
J Med Chem 51: 988-96 (2008)
Article DOI: 10.1021/jm701141u
BindingDB Entry DOI: 10.7270/Q2SX6F2M |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Rattus norvegicus (rat)) | BDBM50454425
(CHEMBL2113526)Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(\C=C\c3ccccc3)nc12 |r| Show InChI InChI=1S/C20H22N6O4/c1-2-22-19(29)16-14(27)15(28)20(30-16)26-10-23-13-17(21)24-12(25-18(13)26)9-8-11-6-4-3-5-7-11/h3-10,14-16,20,27-28H,2H2,1H3,(H,22,29)(H2,21,24,25)/b9-8+/t14-,15+,16-,20+/m0/s1 | PDB
Reactome pathway
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PC sid
UniChem
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| Article
PubMed
| 117 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Camerino
Curated by ChEMBL
| Assay Description
Displacement of [3H]CHA from Adenosine A1 receptor of rat brain |
J Med Chem 39: 4211-7 (1996)
Article DOI: 10.1021/jm960376g
BindingDB Entry DOI: 10.7270/Q2542P7Q |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50205705
((2S,3S,4R)-5-((R)-6-amino-2-phenylethynyl-9H-purin...)Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)C#Cc1ccccc1 Show InChI InChI=1S/C20H20N6O4/c1-2-22-19(29)16-14(27)15(28)20(30-16)26-10-23-13-17(21)24-12(25-18(13)26)9-8-11-6-4-3-5-7-11/h3-7,10,14-16,20,27-28H,2H2,1H3,(H,22,29)(H2,21,24,25)/t14-,15+,16-,20+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
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| CHEMBL
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PC sid
UniChem
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| Article
PubMed
| 120 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Camerino
Curated by ChEMBL
| Assay Description
Displacement of [3H]-CGS- 51680 from Adenosine A2A receptor of rat striatum. |
J Med Chem 39: 4211-7 (1996)
Article DOI: 10.1021/jm960376g
BindingDB Entry DOI: 10.7270/Q2542P7Q |
More data for this
Ligand-Target Pair | |
Falcipain 2
(Plasmodium falciparum) | BDBM50371562
(CHEMBL271992)Show SMILES COc1ccc(cc1)S(=O)(=O)C=CCNC(=O)CN1c2ccccc2C(=NC(COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C1=O)c1ccccc1 |w:12.13,c:27| Show InChI InChI=1S/C36H30ClF3N4O7S/c1-50-25-13-15-26(16-14-25)52(48,49)19-7-18-41-32(45)21-44-31-11-6-5-10-27(31)33(23-8-3-2-4-9-23)42-30(34(44)46)22-51-35(47)43-29-17-12-24(37)20-28(29)36(38,39)40/h2-17,19-20,30H,18,21-22H2,1H3,(H,41,45)(H,43,47) | PDB
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| CHEMBL
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PC sid
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| Article
PubMed
| 120 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Messina
Curated by ChEMBL
| Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 |
J Med Chem 51: 988-96 (2008)
Article DOI: 10.1021/jm701141u
BindingDB Entry DOI: 10.7270/Q2SX6F2M |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Rattus norvegicus (rat)) | BDBM50004461
((2S,3R,5R)-5-[6-amino-2-(hex-1-yn-1-yl)-9H-purin-9...)Show SMILES CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@@H]([C@H](O)C3O)C(=O)NCC)c2n1 Show InChI InChI=1S/C18H24N6O4/c1-3-5-6-7-8-10-22-15(19)11-16(23-10)24(9-21-11)18-13(26)12(25)14(28-18)17(27)20-4-2/h9,12-14,18,25-26H,3-6H2,1-2H3,(H,20,27)(H2,19,22,23)/t12-,13?,14+,18-/m1/s1 | PDB
Reactome pathway
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| 130 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Università di Camerino
Curated by PDSP Ki Database
| |
Bioorg Med Chem 5: 2267-75 (1997)
Article DOI: 10.1016/s0968-0896(97)00172-7
BindingDB Entry DOI: 10.7270/Q24Q7SJF |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Rattus norvegicus (rat)) | BDBM50453224
(2-(l-hexyn-l-yl)-adenosine-5'-N-methyluronamide (1...)Show SMILES CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC)c2n1 Show InChI InChI=1S/C18H24N6O4/c1-3-5-6-7-8-10-22-15(19)11-16(23-10)24(9-21-11)18-13(26)12(25)14(28-18)17(27)20-4-2/h9,12-14,18,25-26H,3-6H2,1-2H3,(H,20,27)(H2,19,22,23)/t12-,13+,14-,18+/m0/s1 | PDB
Reactome pathway
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| 130 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Camerino
Curated by ChEMBL
| Assay Description
Displacement of [3H]CHA from Adenosine A1 receptor of rat brain |
J Med Chem 39: 4211-7 (1996)
Article DOI: 10.1021/jm960376g
BindingDB Entry DOI: 10.7270/Q2542P7Q |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50454421
(CHEMBL2113529)Show SMILES CCCCCCc1nc(N)c2ncn([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC)c2n1 |r| Show InChI InChI=1S/C18H28N6O4/c1-3-5-6-7-8-10-22-15(19)11-16(23-10)24(9-21-11)18-13(26)12(25)14(28-18)17(27)20-4-2/h9,12-14,18,25-26H,3-8H2,1-2H3,(H,20,27)(H2,19,22,23)/t12-,13+,14-,18+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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| CHEMBL
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PC sid
UniChem
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| Article
PubMed
| 136 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Camerino
Curated by ChEMBL
| Assay Description
Displacement of [3H]-CGS- 51680 from Adenosine A2A receptor of rat striatum. |
J Med Chem 39: 4211-7 (1996)
Article DOI: 10.1021/jm960376g
BindingDB Entry DOI: 10.7270/Q2542P7Q |
More data for this
Ligand-Target Pair | |
Falcipain 2
(Plasmodium falciparum) | BDBM50371568
(CHEMBL408071)Show SMILES FC(F)(F)c1cc(Cl)ccc1NC(=O)OC[C@H]1N=C(c2ccccc2)c2ccccc2N(CC(=O)NCC=CS(=O)(=O)c2ccccc2)C1=O |w:37.39,t:18| Show InChI InChI=1S/C35H28ClF3N4O6S/c36-24-16-17-28(27(20-24)35(37,38)39)42-34(46)49-22-29-33(45)43(21-31(44)40-18-9-19-50(47,48)25-12-5-2-6-13-25)30-15-8-7-14-26(30)32(41-29)23-10-3-1-4-11-23/h1-17,19-20,29H,18,21-22H2,(H,40,44)(H,42,46)/t29-/m1/s1 | PDB
MMDB
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| CHEMBL
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PC sid
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| Article
PubMed
| 140 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Messina
Curated by ChEMBL
| Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 |
J Med Chem 51: 988-96 (2008)
Article DOI: 10.1021/jm701141u
BindingDB Entry DOI: 10.7270/Q2SX6F2M |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Rattus norvegicus (rat)) | BDBM50454091
(CHEMBL2113450)Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)C#CCCCc1ccccc1 |r| Show InChI InChI=1S/C23H26N6O4/c1-2-25-22(32)19-17(30)18(31)23(33-19)29-13-26-16-20(24)27-15(28-21(16)29)12-8-4-7-11-14-9-5-3-6-10-14/h3,5-6,9-10,13,17-19,23,30-31H,2,4,7,11H2,1H3,(H,25,32)(H2,24,27,28)/t17-,18+,19-,23+/m0/s1 | PDB
Reactome pathway
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PC sid
UniChem
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| Article
PubMed
| 209 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Camerino
Curated by ChEMBL
| Assay Description
Displacement of [3H]CHA from Adenosine A1 receptor of rat brain |
J Med Chem 39: 4211-7 (1996)
Article DOI: 10.1021/jm960376g
BindingDB Entry DOI: 10.7270/Q2542P7Q |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50454425
(CHEMBL2113526)Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(\C=C\c3ccccc3)nc12 |r| Show InChI InChI=1S/C20H22N6O4/c1-2-22-19(29)16-14(27)15(28)20(30-16)26-10-23-13-17(21)24-12(25-18(13)26)9-8-11-6-4-3-5-7-11/h3-10,14-16,20,27-28H,2H2,1H3,(H,22,29)(H2,21,24,25)/b9-8+/t14-,15+,16-,20+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 234 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Camerino
Curated by ChEMBL
| Assay Description
Displacement of [3H]-CGS- 51680 from Adenosine A2A receptor of rat striatum. |
J Med Chem 39: 4211-7 (1996)
Article DOI: 10.1021/jm960376g
BindingDB Entry DOI: 10.7270/Q2542P7Q |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Rattus norvegicus (rat)) | BDBM50454423
(CHEMBL2113528)Show SMILES CCCC\C=C\c1nc(N)c2ncn([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC)c2n1 |r| Show InChI InChI=1S/C18H26N6O4/c1-3-5-6-7-8-10-22-15(19)11-16(23-10)24(9-21-11)18-13(26)12(25)14(28-18)17(27)20-4-2/h7-9,12-14,18,25-26H,3-6H2,1-2H3,(H,20,27)(H2,19,22,23)/b8-7+/t12-,13+,14-,18+/m0/s1 | PDB
Reactome pathway
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| 251 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Camerino
Curated by ChEMBL
| Assay Description
Displacement of [3H]CHA from Adenosine A1 receptor of rat brain |
J Med Chem 39: 4211-7 (1996)
Article DOI: 10.1021/jm960376g
BindingDB Entry DOI: 10.7270/Q2542P7Q |
More data for this
Ligand-Target Pair | |
Falcipain 2
(Plasmodium falciparum) | BDBM50157741
(CHEMBL374508 | E-64 | E64)Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H]-1-[#8]-[#6@@H]-1-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7] |r| Show InChI InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10-,11-/m0/s1 | PDB
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PubMed
| 290 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Messina
Curated by ChEMBL
| Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 |
J Med Chem 51: 988-96 (2008)
Article DOI: 10.1021/jm701141u
BindingDB Entry DOI: 10.7270/Q2SX6F2M |
More data for this
Ligand-Target Pair | |
Falcipain 2
(Plasmodium falciparum) | BDBM50371564
(CHEMBL403991)Show SMILES CCS(=O)(=O)C=C[C@H](CCc1ccccc1)NC(=O)CN1c2ccccc2C(=N[C@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C1=O)c1ccccc1 |w:5.4,c:29| Show InChI InChI=1S/C39H36ClF3N4O6S/c1-2-54(51,52)22-21-29(19-17-26-11-5-3-6-12-26)44-35(48)24-47-34-16-10-9-15-30(34)36(27-13-7-4-8-14-27)45-33(37(47)49)25-53-38(50)46-32-20-18-28(40)23-31(32)39(41,42)43/h3-16,18,20-23,29,33H,2,17,19,24-25H2,1H3,(H,44,48)(H,46,50)/t29-,33+/m0/s1 | PDB
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PubMed
| 320 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Messina
Curated by ChEMBL
| Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 |
J Med Chem 51: 988-96 (2008)
Article DOI: 10.1021/jm701141u
BindingDB Entry DOI: 10.7270/Q2SX6F2M |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Rattus norvegicus (rat)) | BDBM50119153
((2R,3R,4S,5R)-2-[6-Amino-2-((E)-hex-1-enyl)-purin-...)Show SMILES CCCC\C=C\c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 Show InChI InChI=1S/C16H23N5O4/c1-2-3-4-5-6-10-19-14(17)11-15(20-10)21(8-18-11)16-13(24)12(23)9(7-22)25-16/h5-6,8-9,12-13,16,22-24H,2-4,7H2,1H3,(H2,17,19,20)/b6-5+/t9-,12-,13-,16-/m1/s1 | PDB
Reactome pathway
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| 332 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Camerino
Curated by ChEMBL
| Assay Description
Displacement of [3H]CHA from Adenosine A1 receptor of rat brain |
J Med Chem 39: 4211-7 (1996)
Article DOI: 10.1021/jm960376g
BindingDB Entry DOI: 10.7270/Q2542P7Q |
More data for this
Ligand-Target Pair | |
Falcipain 2
(Plasmodium falciparum) | BDBM50371566
(CHEMBL407354)Show SMILES CS(=O)(=O)C=CCNC(=O)CN1c2ccccc2C(=N[C@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C1=O)c1ccccc1 |w:5.5,c:19| Show InChI InChI=1S/C30H26ClF3N4O6S/c1-45(42,43)15-7-14-35-26(39)17-38-25-11-6-5-10-21(25)27(19-8-3-2-4-9-19)36-24(28(38)40)18-44-29(41)37-23-13-12-20(31)16-22(23)30(32,33)34/h2-13,15-16,24H,14,17-18H2,1H3,(H,35,39)(H,37,41)/t24-/m1/s1 | PDB
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| CHEMBL
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PubMed
| 370 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Messina
Curated by ChEMBL
| Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 |
J Med Chem 51: 988-96 (2008)
Article DOI: 10.1021/jm701141u
BindingDB Entry DOI: 10.7270/Q2SX6F2M |
More data for this
Ligand-Target Pair | |
Falcipain 2
(Plasmodium falciparum) | BDBM50371563
(CHEMBL272015)Show SMILES CS(=O)(=O)C=C[C@H](CCc1ccccc1)NC(=O)CN1c2ccccc2C(=N[C@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C1=O)c1ccccc1 |w:4.3,c:28| Show InChI InChI=1S/C38H34ClF3N4O6S/c1-53(50,51)21-20-28(18-16-25-10-4-2-5-11-25)43-34(47)23-46-33-15-9-8-14-29(33)35(26-12-6-3-7-13-26)44-32(36(46)48)24-52-37(49)45-31-19-17-27(39)22-30(31)38(40,41)42/h2-15,17,19-22,28,32H,16,18,23-24H2,1H3,(H,43,47)(H,45,49)/t28-,32+/m0/s1 | PDB
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PubMed
| 390 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Messina
Curated by ChEMBL
| Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 |
J Med Chem 51: 988-96 (2008)
Article DOI: 10.1021/jm701141u
BindingDB Entry DOI: 10.7270/Q2SX6F2M |
More data for this
Ligand-Target Pair | |
Falcipain 2
(Plasmodium falciparum) | BDBM50371565
(CHEMBL402455)Show SMILES FC(F)(F)c1cc(Cl)ccc1NC(=O)OC[C@H]1N=C(c2ccccc2)c2ccccc2N(CC(=O)N[C@@H](CCc2ccccc2)C=CS(=O)(=O)c2ccccc2)C1=O |w:46.50,t:18| Show InChI InChI=1S/C43H36ClF3N4O6S/c44-31-21-23-36(35(26-31)43(45,46)47)50-42(54)57-28-37-41(53)51(38-19-11-10-18-34(38)40(49-37)30-14-6-2-7-15-30)27-39(52)48-32(22-20-29-12-4-1-5-13-29)24-25-58(55,56)33-16-8-3-9-17-33/h1-19,21,23-26,32,37H,20,22,27-28H2,(H,48,52)(H,50,54)/t32-,37+/m0/s1 | PDB
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| CHEMBL
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| 600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Messina
Curated by ChEMBL
| Assay Description
Inhibition of Plasmodium falciparum recombinant falcipain-2 |
J Med Chem 51: 988-96 (2008)
Article DOI: 10.1021/jm701141u
BindingDB Entry DOI: 10.7270/Q2SX6F2M |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Rattus norvegicus (rat)) | BDBM50454424
(CHEMBL2113527)Show SMILES CCCC\C=C/c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 |r| Show InChI InChI=1S/C16H23N5O4/c1-2-3-4-5-6-10-19-14(17)11-15(20-10)21(8-18-11)16-13(24)12(23)9(7-22)25-16/h5-6,8-9,12-13,16,22-24H,2-4,7H2,1H3,(H2,17,19,20)/b6-5-/t9-,12-,13-,16-/m1/s1 | PDB
Reactome pathway
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| 618 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Camerino
Curated by ChEMBL
| Assay Description
Displacement of [3H]CHA from Adenosine A1 receptor of rat brain |
J Med Chem 39: 4211-7 (1996)
Article DOI: 10.1021/jm960376g
BindingDB Entry DOI: 10.7270/Q2542P7Q |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50008415
(2-(2-Chloro-6-cyclopentylamino-purin-9-yl)-5-hydro...)Show InChI InChI=1S/C15H20ClN5O4/c16-15-19-12(18-7-3-1-2-4-7)9-13(20-15)21(6-17-9)14-11(24)10(23)8(5-22)25-14/h6-8,10-11,14,22-24H,1-5H2,(H,18,19,20) | PDB
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| 650 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Università di Camerino
Curated by PDSP Ki Database
| |
Bioorg Med Chem 5: 2267-75 (1997)
Article DOI: 10.1016/s0968-0896(97)00172-7
BindingDB Entry DOI: 10.7270/Q24Q7SJF |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Rattus norvegicus (rat)) | BDBM50205705
((2S,3S,4R)-5-((R)-6-amino-2-phenylethynyl-9H-purin...)Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)C#Cc1ccccc1 Show InChI InChI=1S/C20H20N6O4/c1-2-22-19(29)16-14(27)15(28)20(30-16)26-10-23-13-17(21)24-12(25-18(13)26)9-8-11-6-4-3-5-7-11/h3-7,10,14-16,20,27-28H,2H2,1H3,(H,22,29)(H2,21,24,25)/t14-,15+,16-,20+/m0/s1 | PDB
Reactome pathway
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| 698 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Camerino
Curated by ChEMBL
| Assay Description
Displacement of [3H]CHA from Adenosine A1 receptor of rat brain |
J Med Chem 39: 4211-7 (1996)
Article DOI: 10.1021/jm960376g
BindingDB Entry DOI: 10.7270/Q2542P7Q |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50454424
(CHEMBL2113527)Show SMILES CCCC\C=C/c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 |r| Show InChI InChI=1S/C16H23N5O4/c1-2-3-4-5-6-10-19-14(17)11-15(20-10)21(8-18-11)16-13(24)12(23)9(7-22)25-16/h5-6,8-9,12-13,16,22-24H,2-4,7H2,1H3,(H2,17,19,20)/b6-5-/t9-,12-,13-,16-/m1/s1 | PDB
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| 757 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Camerino
Curated by ChEMBL
| Assay Description
Displacement of [3H]-CGS- 51680 from Adenosine A2A receptor of rat striatum. |
J Med Chem 39: 4211-7 (1996)
Article DOI: 10.1021/jm960376g
BindingDB Entry DOI: 10.7270/Q2542P7Q |
More data for this
Ligand-Target Pair | |
Cathepsin B
(Homo sapiens (Human)) | BDBM50257017
((4-Chloro-2-trifluoromethyl-phenyl)-carbamic acid ...)Show SMILES CN(C)C(=O)\C=C\CNC(=O)CN1c2ccccc2C(=N[C@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C1=O)c1ccccc1 |r,c:20| Show InChI InChI=1S/C32H29ClF3N5O5/c1-40(2)28(43)13-8-16-37-27(42)18-41-26-12-7-6-11-22(26)29(20-9-4-3-5-10-20)38-25(30(41)44)19-46-31(45)39-24-15-14-21(33)17-23(24)32(34,35)36/h3-15,17,25H,16,18-19H2,1-2H3,(H,37,42)(H,39,45)/b13-8+/t25-/m1/s1 | PDB
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PubMed
| 850 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Messina
Curated by ChEMBL
| Assay Description
Inhibition of cathepsin B (unknown origin) |
J Med Chem 52: 2157-60 (2009)
Article DOI: 10.1021/jm900047j
BindingDB Entry DOI: 10.7270/Q2BG2NX8 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Rattus norvegicus (rat)) | BDBM50369167
(CHEMBL611256)Show SMILES CCCC\C=C/c1nc(N)c2ncn(C3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC)c2n1 |r| Show InChI InChI=1S/C18H26N6O4/c1-3-5-6-7-8-10-22-15(19)11-16(23-10)24(9-21-11)18-13(26)12(25)14(28-18)17(27)20-4-2/h7-9,12-14,18,25-26H,3-6H2,1-2H3,(H,20,27)(H2,19,22,23)/b8-7-/t12-,13+,14-,18?/m0/s1 | PDB
Reactome pathway
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PubMed
| 951 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Camerino
Curated by ChEMBL
| Assay Description
Displacement of [3H]CHA from Adenosine A1 receptor of rat brain |
J Med Chem 39: 4211-7 (1996)
Article DOI: 10.1021/jm960376g
BindingDB Entry DOI: 10.7270/Q2542P7Q |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Rattus norvegicus (rat)) | BDBM50454426
(CHEMBL2304158)Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(\C=C\CCCc3ccccc3)nc12 Show InChI InChI=1S/C23H28N6O4/c1-2-25-22(32)19-17(30)18(31)23(33-19)29-13-26-16-20(24)27-15(28-21(16)29)12-8-4-7-11-14-9-5-3-6-10-14/h3,5-6,8-10,12-13,17-19,23,30-31H,2,4,7,11H2,1H3,(H,25,32)(H2,24,27,28)/b12-8+/t17-,18+,19-,23+/m0/s1 | PDB
Reactome pathway
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| CHEMBL
PC cid
PC sid
UniChem
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PubMed
| 1.02E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Camerino
Curated by ChEMBL
| Assay Description
Displacement of [3H]CHA from Adenosine A1 receptor of rat brain |
J Med Chem 39: 4211-7 (1996)
Article DOI: 10.1021/jm960376g
BindingDB Entry DOI: 10.7270/Q2542P7Q |
More data for this
Ligand-Target Pair | |
Procathepsin L
(Homo sapiens (Human)) | BDBM50257017
((4-Chloro-2-trifluoromethyl-phenyl)-carbamic acid ...)Show SMILES CN(C)C(=O)\C=C\CNC(=O)CN1c2ccccc2C(=N[C@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C1=O)c1ccccc1 |r,c:20| Show InChI InChI=1S/C32H29ClF3N5O5/c1-40(2)28(43)13-8-16-37-27(42)18-41-26-12-7-6-11-22(26)29(20-9-4-3-5-10-20)38-25(30(41)44)19-46-31(45)39-24-15-14-21(33)17-23(24)32(34,35)36/h3-15,17,25H,16,18-19H2,1-2H3,(H,37,42)(H,39,45)/b13-8+/t25-/m1/s1 | PDB
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UniChem
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PubMed
| 1.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Messina
Curated by ChEMBL
| Assay Description
Inhibition of cathepsin L (unknown origin) |
J Med Chem 52: 2157-60 (2009)
Article DOI: 10.1021/jm900047j
BindingDB Entry DOI: 10.7270/Q2BG2NX8 |
More data for this
Ligand-Target Pair | |
Procathepsin L
(Homo sapiens (Human)) | BDBM50257015
((4S)-4-{2-[3-(4-Chloro-2-trifluoromethyl-phenylcar...)Show SMILES COC(=O)\C=C\[C@H](CCc1ccccc1)NC(=O)CN1c2ccccc2C(=N[C@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C1=O)c1ccccc1 |r,c:28| Show InChI InChI=1S/C39H34ClF3N4O6/c1-52-35(49)21-19-28(18-16-25-10-4-2-5-11-25)44-34(48)23-47-33-15-9-8-14-29(33)36(26-12-6-3-7-13-26)45-32(37(47)50)24-53-38(51)46-31-20-17-27(40)22-30(31)39(41,42)43/h2-15,17,19-22,28,32H,16,18,23-24H2,1H3,(H,44,48)(H,46,51)/b21-19+/t28-,32+/m0/s1 | PDB
MMDB
Reactome pathway
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| CHEMBL
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UniChem
Similars
| Article
PubMed
| 2.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Messina
Curated by ChEMBL
| Assay Description
Inhibition of cathepsin L (unknown origin) |
J Med Chem 52: 2157-60 (2009)
Article DOI: 10.1021/jm900047j
BindingDB Entry DOI: 10.7270/Q2BG2NX8 |
More data for this
Ligand-Target Pair | |
Cathepsin B
(Homo sapiens (Human)) | BDBM50371565
(CHEMBL402455)Show SMILES FC(F)(F)c1cc(Cl)ccc1NC(=O)OC[C@H]1N=C(c2ccccc2)c2ccccc2N(CC(=O)N[C@@H](CCc2ccccc2)C=CS(=O)(=O)c2ccccc2)C1=O |w:46.50,t:18| Show InChI InChI=1S/C43H36ClF3N4O6S/c44-31-21-23-36(35(26-31)43(45,46)47)50-42(54)57-28-37-41(53)51(38-19-11-10-18-34(38)40(49-37)30-14-6-2-7-15-30)27-39(52)48-32(22-20-29-12-4-1-5-13-29)24-25-58(55,56)33-16-8-3-9-17-33/h1-19,21,23-26,32,37H,20,22,27-28H2,(H,48,52)(H,50,54)/t32-,37+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 3.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Messina
Curated by ChEMBL
| Assay Description
Inhibition of human cathepsin B |
J Med Chem 51: 988-96 (2008)
Article DOI: 10.1021/jm701141u
BindingDB Entry DOI: 10.7270/Q2SX6F2M |
More data for this
Ligand-Target Pair | |
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