Found 843 hits with Last Name = 'scannevin' and Initial = 'r' 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 |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM20926
(5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-N-ethyl-4-...)Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(C(C)C)c(O)cc1O Show InChI InChI=1S/C26H31N3O5/c1-4-27-26(32)24-23(18-7-5-17(6-8-18)15-29-9-11-33-12-10-29)25(34-28-24)20-13-19(16(2)3)21(30)14-22(20)31/h5-8,13-14,16,30-31H,4,9-12,15H2,1-3H3,(H,27,32) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
MCE MMDB PC cid PC sid PDB UniChem
Patents
Similars
| MMDB PDB Article PubMed
| 0.0640 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Binding affinity to HSP90 under reducing conditions in presence of TECP |
J Med Chem 53: 3-17 (2010)
Article DOI: 10.1021/jm9004708 BindingDB Entry DOI: 10.7270/Q2GM889J |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM20926
(5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-N-ethyl-4-...)Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(C(C)C)c(O)cc1O Show InChI InChI=1S/C26H31N3O5/c1-4-27-26(32)24-23(18-7-5-17(6-8-18)15-29-9-11-33-12-10-29)25(34-28-24)20-13-19(16(2)3)21(30)14-22(20)31/h5-8,13-14,16,30-31H,4,9-12,15H2,1-3H3,(H,27,32) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
MCE MMDB PC cid PC sid PDB UniChem
Patents
Similars
| MMDB PDB Article PubMed
| 0.0690 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Binding affinity to HSP90 under non-reducing conditions in absence of TECP |
J Med Chem 53: 3-17 (2010)
Article DOI: 10.1021/jm9004708 BindingDB Entry DOI: 10.7270/Q2GM889J |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50317007
(2-amino-4-(furan-2-yl)-5H-indeno[1,2-d]pyrimidin-5...)Show InChI InChI=1S/C15H9N3O2/c16-15-17-12-8-4-1-2-5-9(8)14(19)11(12)13(18-15)10-6-3-7-20-10/h1-7H,(H2,16,17,18) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| 0.100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson& Johnson Pharmaceutical Research and Development
Curated by ChEMBL
| Assay Description Antagonist activity at adenosine A2A receptor |
Bioorg Med Chem Lett 20: 2864-7 (2010)
Article DOI: 10.1016/j.bmcl.2010.03.042 BindingDB Entry DOI: 10.7270/Q2GB246H |
More data for this Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50161342
(2-Amino-4-phenyl-indeno[1,2-d]pyrimidin-5-one | 2-...)Show InChI InChI=1S/C17H11N3O/c18-17-19-14(10-6-2-1-3-7-10)13-15(20-17)11-8-4-5-9-12(11)16(13)21/h1-9H,(H2,18,19,20) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| 0.100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson& Johnson Pharmaceutical Research and Development
Curated by ChEMBL
| Assay Description Antagonist activity at adenosine A2A receptor |
Bioorg Med Chem Lett 20: 2864-7 (2010)
Article DOI: 10.1016/j.bmcl.2010.03.042 BindingDB Entry DOI: 10.7270/Q2GB246H |
More data for this Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50394718
(CHEMBL2165801)Show SMILES Nc1nc2-c3cc(Cc4cnccc4Cl)ccc3C(=O)c2c(n1)-c1ccccc1 Show InChI InChI=1S/C23H15ClN4O/c24-18-8-9-26-12-15(18)10-13-6-7-16-17(11-13)21-19(22(16)29)20(27-23(25)28-21)14-4-2-1-3-5-14/h1-9,11-12H,10H2,(H2,25,27,28) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 0.100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Janssen Research and Development, L.L.C.
Curated by ChEMBL
| Assay Description Antagonist activity at human Adenosine receptor A2a assessed as inhibition of cAMP production |
J Med Chem 55: 1402-17 (2012)
Article DOI: 10.1021/jm201640m BindingDB Entry DOI: 10.7270/Q2CZ388Q |
More data for this Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50317008
(2-amino-4-(5-chlorofuran-2-yl)-5H-indeno[1,2-d]pyr...)Show InChI InChI=1S/C15H8ClN3O2/c16-10-6-5-9(21-10)13-11-12(18-15(17)19-13)7-3-1-2-4-8(7)14(11)20/h1-6H,(H2,17,18,19) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson& Johnson Pharmaceutical Research and Development
Curated by ChEMBL
| Assay Description Antagonist activity at adenosine A2A receptor |
Bioorg Med Chem Lett 20: 2864-7 (2010)
Article DOI: 10.1016/j.bmcl.2010.03.042 BindingDB Entry DOI: 10.7270/Q2GB246H |
More data for this Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 5
(Homo sapiens (Human)) | BDBM50559603
(CHEMBL4787458)Show SMILES Cc1cc(OC2CCC3(CCCC3)CC2)c(CN2CCC(CC2)C(O)=O)c2ccccc12 | PDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Binding affinity to recombinant human S1P5 receptor expressed in Chem-1 cell membrane by 33P-SIP binding assay |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00631 BindingDB Entry DOI: 10.7270/Q2D79G4R |
More data for this Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50394722
(CHEMBL2165807)Show SMILES Nc1nc2-c3cc(Cc4cccnc4)ccc3C(=O)c2c(n1)-c1ccccc1 Show InChI InChI=1S/C23H16N4O/c24-23-26-20(16-6-2-1-3-7-16)19-21(27-23)18-12-14(8-9-17(18)22(19)28)11-15-5-4-10-25-13-15/h1-10,12-13H,11H2,(H2,24,26,27) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Janssen Research and Development, L.L.C.
Curated by ChEMBL
| Assay Description Antagonist activity at human Adenosine receptor A2a assessed as inhibition of cAMP production |
J Med Chem 55: 1402-17 (2012)
Article DOI: 10.1021/jm201640m BindingDB Entry DOI: 10.7270/Q2CZ388Q |
More data for this Ligand-Target Pair | |
72 kDa type IV collagenase
(Homo sapiens (Human)) | BDBM11551
((3R)-N-hydroxy-2-[(4-methoxy-1,1-biphenyl-4-yl)met...)Show SMILES COc1ccc(cc1)-c1ccc(CN2[C@H](CCCS2(=O)=O)C(=O)NO)cc1 |r| Show InChI InChI=1S/C19H22N2O5S/c1-26-17-10-8-16(9-11-17)15-6-4-14(5-7-15)13-21-18(19(22)20-23)3-2-12-27(21,24)25/h4-11,18,23H,2-3,12-13H2,1H3,(H,20,22)/t18-/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 0.400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development
Curated by ChEMBL
| Assay Description Inhibition of MMP2 |
Bioorg Med Chem Lett 18: 1140-5 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.129 BindingDB Entry DOI: 10.7270/Q2BP02JM |
More data for this Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50317007
(2-amino-4-(furan-2-yl)-5H-indeno[1,2-d]pyrimidin-5...)Show InChI InChI=1S/C15H9N3O2/c16-15-17-12-8-4-1-2-5-9(8)14(19)11(12)13(18-15)10-6-3-7-20-10/h1-7H,(H2,16,17,18) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| 0.400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson& Johnson Pharmaceutical Research and Development
Curated by ChEMBL
| Assay Description Antagonist activity at adenosine A1 receptor |
Bioorg Med Chem Lett 20: 2864-7 (2010)
Article DOI: 10.1016/j.bmcl.2010.03.042 BindingDB Entry DOI: 10.7270/Q2GB246H |
More data for this Ligand-Target Pair | |
72 kDa type IV collagenase
(Homo sapiens (Human)) | BDBM50160855
(1-[4-(4-chloro-phenoxy)-phenyl]-1,7,9-triaza-spiro...)Show SMILES Clc1ccc(Oc2ccc(cc2)N2C(=O)CCC22C(=O)NC(=O)NC2=O)cc1 Show InChI InChI=1S/C19H14ClN3O5/c20-11-1-5-13(6-2-11)28-14-7-3-12(4-8-14)23-15(24)9-10-19(23)16(25)21-18(27)22-17(19)26/h1-8H,9-10H2,(H2,21,22,25,26,27) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 0.400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development
Curated by ChEMBL
| Assay Description Inhibition of MMP2 |
Bioorg Med Chem Lett 18: 1140-5 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.129 BindingDB Entry DOI: 10.7270/Q2BP02JM |
More data for this Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50394718
(CHEMBL2165801)Show SMILES Nc1nc2-c3cc(Cc4cnccc4Cl)ccc3C(=O)c2c(n1)-c1ccccc1 Show InChI InChI=1S/C23H15ClN4O/c24-18-8-9-26-12-15(18)10-13-6-7-16-17(11-13)21-19(22(16)29)20(27-23(25)28-21)14-4-2-1-3-5-14/h1-9,11-12H,10H2,(H2,25,27,28) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL 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 |
Janssen Research and Development, L.L.C.
Curated by ChEMBL
| Assay Description Antagonist activity at human Adenosine receptor A1 assessed as inhibition of cAMP production |
J Med Chem 55: 1402-17 (2012)
Article DOI: 10.1021/jm201640m BindingDB Entry DOI: 10.7270/Q2CZ388Q |
More data for this Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50394717
(CHEMBL2165802)Show SMILES Nc1nc2-c3cc(ccc3C(=O)c2c(n1)-c1ccccc1)C(=O)c1cccnc1 Show InChI InChI=1S/C23H14N4O2/c24-23-26-19(13-5-2-1-3-6-13)18-20(27-23)17-11-14(8-9-16(17)22(18)29)21(28)15-7-4-10-25-12-15/h1-12H,(H2,24,26,27) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL 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 |
Janssen Research and Development, L.L.C.
Curated by ChEMBL
| Assay Description Antagonist activity at human Adenosine receptor A2a assessed as inhibition of cAMP production |
J Med Chem 55: 1402-17 (2012)
Article DOI: 10.1021/jm201640m BindingDB Entry DOI: 10.7270/Q2CZ388Q |
More data for this Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50317011
(2-amino-4-(thiazol-2-yl)-5H-indeno[1,2-d]pyrimidin...)Show InChI InChI=1S/C14H8N4OS/c15-14-17-10-7-3-1-2-4-8(7)12(19)9(10)11(18-14)13-16-5-6-20-13/h1-6H,(H2,15,17,18) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
| Article PubMed
| 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson& Johnson Pharmaceutical Research and Development
Curated by ChEMBL
| Assay Description Antagonist activity at adenosine A2A receptor |
Bioorg Med Chem Lett 20: 2864-7 (2010)
Article DOI: 10.1016/j.bmcl.2010.03.042 BindingDB Entry DOI: 10.7270/Q2GB246H |
More data for this Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50317008
(2-amino-4-(5-chlorofuran-2-yl)-5H-indeno[1,2-d]pyr...)Show InChI InChI=1S/C15H8ClN3O2/c16-10-6-5-9(21-10)13-11-12(18-15(17)19-13)7-3-1-2-4-8(7)14(11)20/h1-6H,(H2,17,18,19) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL 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 |
Johnson& Johnson Pharmaceutical Research and Development
Curated by ChEMBL
| Assay Description Antagonist activity at adenosine A1 receptor |
Bioorg Med Chem Lett 20: 2864-7 (2010)
Article DOI: 10.1016/j.bmcl.2010.03.042 BindingDB Entry DOI: 10.7270/Q2GB246H |
More data for this Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50317010
(2-amino-4-(thiophen-2-yl)-5H-indeno[1,2-d]pyrimidi...)Show InChI InChI=1S/C15H9N3OS/c16-15-17-12-8-4-1-2-5-9(8)14(19)11(12)13(18-15)10-6-3-7-20-10/h1-7H,(H2,16,17,18) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
| Article PubMed
| 0.600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson& Johnson Pharmaceutical Research and Development
Curated by ChEMBL
| Assay Description Antagonist activity at adenosine A2A receptor |
Bioorg Med Chem Lett 20: 2864-7 (2010)
Article DOI: 10.1016/j.bmcl.2010.03.042 BindingDB Entry DOI: 10.7270/Q2GB246H |
More data for this Ligand-Target Pair | |
Matrix metalloproteinase-9
(Homo sapiens (Human)) | BDBM50160855
(1-[4-(4-chloro-phenoxy)-phenyl]-1,7,9-triaza-spiro...)Show SMILES Clc1ccc(Oc2ccc(cc2)N2C(=O)CCC22C(=O)NC(=O)NC2=O)cc1 Show InChI InChI=1S/C19H14ClN3O5/c20-11-1-5-13(6-2-11)28-14-7-3-12(4-8-14)23-15(24)9-10-19(23)16(25)21-18(27)22-17(19)26/h1-8H,9-10H2,(H2,21,22,25,26,27) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 0.700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson & Johnson Pharmaceutical Research and Development
Curated by ChEMBL
| Assay Description Inhibition of MMP9 |
Bioorg Med Chem Lett 18: 1140-5 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.129 BindingDB Entry DOI: 10.7270/Q2BP02JM |
More data for this Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50394719
(CHEMBL2165800)Show SMILES Nc1nc2-c3cc(Cc4ccncc4F)ccc3C(=O)c2c(n1)-c1ccccc1 Show InChI InChI=1S/C23H15FN4O/c24-18-12-26-9-8-15(18)10-13-6-7-16-17(11-13)21-19(22(16)29)20(27-23(25)28-21)14-4-2-1-3-5-14/h1-9,11-12H,10H2,(H2,25,27,28) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 0.700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Janssen Research and Development, L.L.C.
Curated by ChEMBL
| Assay Description Antagonist activity at human Adenosine receptor A2a assessed as inhibition of cAMP production |
J Med Chem 55: 1402-17 (2012)
Article DOI: 10.1021/jm201640m BindingDB Entry DOI: 10.7270/Q2CZ388Q |
More data for this Ligand-Target Pair | |
Matrix metalloproteinase-9
(Homo sapiens (Human)) | BDBM11551
((3R)-N-hydroxy-2-[(4-methoxy-1,1-biphenyl-4-yl)met...)Show SMILES COc1ccc(cc1)-c1ccc(CN2[C@H](CCCS2(=O)=O)C(=O)NO)cc1 |r| Show InChI InChI=1S/C19H22N2O5S/c1-26-17-10-8-16(9-11-17)15-6-4-14(5-7-15)13-21-18(19(22)20-23)3-2-12-27(21,24)25/h4-11,18,23H,2-3,12-13H2,1H3,(H,20,22)/t18-/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL 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 |
Johnson & Johnson Pharmaceutical Research and Development
Curated by ChEMBL
| Assay Description Inhibition of MMP9 |
Bioorg Med Chem Lett 18: 1140-5 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.129 BindingDB Entry DOI: 10.7270/Q2BP02JM |
More data for this Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50316892
(2-amino-4-phenyl-8-(2-(pyridin-4-yl)ethylamino)-5H...)Show SMILES Nc1nc2-c3cc(NCCc4ccncc4)ccc3C(=O)c2c(n1)-c1ccccc1 Show InChI InChI=1S/C24H19N5O/c25-24-28-21(16-4-2-1-3-5-16)20-22(29-24)19-14-17(6-7-18(19)23(20)30)27-13-10-15-8-11-26-12-9-15/h1-9,11-12,14,27H,10,13H2,(H2,25,28,29) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL 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 |
Johnson& Johnson Pharmaceutical Research and Development
Curated by ChEMBL
| Assay Description Antagonistic activity at adenosine A2A receptor |
Bioorg Med Chem Lett 20: 2868-71 (2010)
Article DOI: 10.1016/j.bmcl.2010.03.024 BindingDB Entry DOI: 10.7270/Q27S7NXB |
More data for this Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50316893
(2-amino-4-phenyl-8-(2-(pyridin-2-yl)ethylamino)-5H...)Show SMILES Nc1nc2-c3cc(NCCc4ccccn4)ccc3C(=O)c2c(n1)-c1ccccc1 Show InChI InChI=1S/C24H19N5O/c25-24-28-21(15-6-2-1-3-7-15)20-22(29-24)19-14-17(9-10-18(19)23(20)30)27-13-11-16-8-4-5-12-26-16/h1-10,12,14,27H,11,13H2,(H2,25,28,29) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL 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 |
Johnson& Johnson Pharmaceutical Research and Development
Curated by ChEMBL
| Assay Description Antagonistic activity at adenosine A2A receptor |
Bioorg Med Chem Lett 20: 2868-71 (2010)
Article DOI: 10.1016/j.bmcl.2010.03.024 BindingDB Entry DOI: 10.7270/Q27S7NXB |
More data for this Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50317003
(2-amino-8-((morpholinoamino)methyl)-4-phenyl-5H-in...)Show SMILES Nc1nc2-c3cc(CNN4CCOCC4)ccc3C(=O)c2c(n1)-c1ccccc1 Show InChI InChI=1S/C22H21N5O2/c23-22-25-19(15-4-2-1-3-5-15)18-20(26-22)17-12-14(6-7-16(17)21(18)28)13-24-27-8-10-29-11-9-27/h1-7,12,24H,8-11,13H2,(H2,23,25,26) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia 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 |
Johnson& Johnson Pharmaceutical Research and Development
Curated by ChEMBL
| Assay Description Antagonist activity at adenosine A2A receptor |
Bioorg Med Chem Lett 20: 2864-7 (2010)
Article DOI: 10.1016/j.bmcl.2010.03.042 BindingDB Entry DOI: 10.7270/Q2GB246H |
More data for this Ligand-Target Pair | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50160855
(1-[4-(4-chloro-phenoxy)-phenyl]-1,7,9-triaza-spiro...)Show SMILES Clc1ccc(Oc2ccc(cc2)N2C(=O)CCC22C(=O)NC(=O)NC2=O)cc1 Show InChI InChI=1S/C19H14ClN3O5/c20-11-1-5-13(6-2-11)28-14-7-3-12(4-8-14)23-15(24)9-10-19(23)16(25)21-18(27)22-17(19)26/h1-8H,9-10H2,(H2,21,22,25,26,27) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia 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 |
Johnson & Johnson Pharmaceutical Research and Development
Curated by ChEMBL
| Assay Description Inhibition of MMP13 |
Bioorg Med Chem Lett 18: 1140-5 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.129 BindingDB Entry DOI: 10.7270/Q2BP02JM |
More data for this Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50161342
(2-Amino-4-phenyl-indeno[1,2-d]pyrimidin-5-one | 2-...)Show InChI InChI=1S/C17H11N3O/c18-17-19-14(10-6-2-1-3-7-10)13-15(20-17)11-8-4-5-9-12(11)16(13)21/h1-9H,(H2,18,19,20) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| 1.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson& Johnson Pharmaceutical Research and Development
Curated by ChEMBL
| Assay Description Antagonist activity at adenosine A1 receptor |
Bioorg Med Chem Lett 20: 2864-7 (2010)
Article DOI: 10.1016/j.bmcl.2010.03.042 BindingDB Entry DOI: 10.7270/Q2GB246H |
More data for this Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM50378702
(CHEMBL560895 | SNX-2112)Show SMILES CC1(C)Cc2c(c(nn2-c2ccc(C(N)=O)c(NC3CCC(O)CC3)c2)C(F)(F)F)C(=O)C1 Show InChI InChI=1S/C23H27F3N4O3/c1-22(2)10-17-19(18(32)11-22)20(23(24,25)26)29-30(17)13-5-8-15(21(27)33)16(9-13)28-12-3-6-14(31)7-4-12/h5,8-9,12,14,28,31H,3-4,6-7,10-11H2,1-2H3,(H2,27,33)/t12-,14- | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL MMDB PC cid PC sid UniChem
Similars
| Article PubMed
| 1.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Binding affinity to HSP90 under reducing conditions in presence of TECP |
J Med Chem 53: 3-17 (2010)
Article DOI: 10.1021/jm9004708 BindingDB Entry DOI: 10.7270/Q2GM889J |
More data for this Ligand-Target Pair | |
Collagenase 3
(Homo sapiens (Human)) | BDBM11551
((3R)-N-hydroxy-2-[(4-methoxy-1,1-biphenyl-4-yl)met...)Show SMILES COc1ccc(cc1)-c1ccc(CN2[C@H](CCCS2(=O)=O)C(=O)NO)cc1 |r| Show InChI InChI=1S/C19H22N2O5S/c1-26-17-10-8-16(9-11-17)15-6-4-14(5-7-15)13-21-18(19(22)20-23)3-2-12-27(21,24)25/h4-11,18,23H,2-3,12-13H2,1H3,(H,20,22)/t18-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia 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 |
Johnson & Johnson Pharmaceutical Research and Development
Curated by ChEMBL
| Assay Description Inhibition of MMP13 |
Bioorg Med Chem Lett 18: 1140-5 (2008)
Article DOI: 10.1016/j.bmcl.2007.11.129 BindingDB Entry DOI: 10.7270/Q2BP02JM |
More data for this Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50394720
(CHEMBL2165799)Show SMILES Nc1nc2-c3cc(Cc4cncc(F)c4)ccc3C(=O)c2c(n1)-c1ccccc1 Show InChI InChI=1S/C23H15FN4O/c24-16-9-14(11-26-12-16)8-13-6-7-17-18(10-13)21-19(22(17)29)20(27-23(25)28-21)15-4-2-1-3-5-15/h1-7,9-12H,8H2,(H2,25,27,28) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 1.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Janssen Research and Development, L.L.C.
Curated by ChEMBL
| Assay Description Antagonist activity at human Adenosine receptor A2a assessed as inhibition of cAMP production |
J Med Chem 55: 1402-17 (2012)
Article DOI: 10.1021/jm201640m BindingDB Entry DOI: 10.7270/Q2CZ388Q |
More data for this Ligand-Target Pair | |
Sphingosine 1-phosphate receptor 5
(Homo sapiens (Human)) | BDBM50559628
(CHEMBL4798593)Show SMILES Cc1cc(O[C@H]2CC[C@@H](CC2)C(C)(C)C)c(CNCCC(O)=O)c2ccccc12 |r,wU:5.4,wD:8.11,(15.03,-5.2,;15.04,-6.74,;13.71,-7.51,;13.71,-9.06,;12.37,-9.83,;11.04,-9.06,;9.71,-9.82,;8.38,-9.04,;8.38,-7.5,;9.72,-6.74,;11.05,-7.51,;7.05,-6.72,;7.06,-5.18,;5.72,-7.49,;5.71,-5.95,;15.04,-9.83,;15.04,-11.37,;16.38,-12.14,;17.71,-11.36,;19.05,-12.13,;20.38,-11.36,;21.72,-12.12,;20.38,-9.82,;16.37,-9.05,;17.71,-9.82,;19.04,-9.04,;19.04,-7.49,;17.7,-6.73,;16.37,-7.51,)| | PDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 1.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Binding affinity to recombinant human S1P5 receptor expressed in Chem-1 cell membrane by 33P-SIP binding assay |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00631 BindingDB Entry DOI: 10.7270/Q2D79G4R |
More data for this Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50491094
(CHEMBL2377092)Show SMILES Nc1nc(nc2sc(Cc3ccccc3Cl)cc12)-c1cccc(c1)C#N Show InChI InChI=1S/C20H13ClN4S/c21-17-7-2-1-5-13(17)9-15-10-16-18(23)24-19(25-20(16)26-15)14-6-3-4-12(8-14)11-22/h1-8,10H,9H2,(H2,23,24,25) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 1.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Janssen Research & Development, LLC
Curated by ChEMBL
| Assay Description Antagonist activity at human adenosine A2a receptor expressed in CHOK1 cells assessed as inhibition of NECA/forskolin-induced cAMP accumulation incub... |
Bioorg Med Chem Lett 23: 2688-91 (2013)
Article DOI: 10.1016/j.bmcl.2013.02.078 BindingDB Entry DOI: 10.7270/Q2222XPT |
More data for this Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50394721
(CHEMBL2165808)Show SMILES Nc1nc2-c3cc(Cc4cncc(c4)C#N)ccc3C(=O)c2c(n1)-c1ccccc1 Show InChI InChI=1S/C24H15N5O/c25-11-16-9-15(12-27-13-16)8-14-6-7-18-19(10-14)22-20(23(18)30)21(28-24(26)29-22)17-4-2-1-3-5-17/h1-7,9-10,12-13H,8H2,(H2,26,28,29) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 1.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Janssen Research and Development, L.L.C.
Curated by ChEMBL
| Assay Description Antagonist activity at human Adenosine receptor A2a assessed as inhibition of cAMP production |
J Med Chem 55: 1402-17 (2012)
Article DOI: 10.1021/jm201640m BindingDB Entry DOI: 10.7270/Q2CZ388Q |
More data for this Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50394716
(CHEMBL2165803)Show SMILES Nc1nc2-c3cc(ccc3C(=O)c2c(n1)-c1ccccc1)C(F)(F)c1cccnc1 Show InChI InChI=1S/C23H14F2N4O/c24-23(25,15-7-4-10-27-12-15)14-8-9-16-17(11-14)20-18(21(16)30)19(28-22(26)29-20)13-5-2-1-3-6-13/h1-12H,(H2,26,28,29) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia 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 |
Janssen Research and Development, L.L.C.
Curated by ChEMBL
| Assay Description Antagonist activity at human Adenosine receptor A2a assessed as inhibition of cAMP production |
J Med Chem 55: 1402-17 (2012)
Article DOI: 10.1021/jm201640m BindingDB Entry DOI: 10.7270/Q2CZ388Q |
More data for this Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50317014
(2-amino-4-(3-methoxyphenyl)-5H-indeno[1,2-d]pyrimi...)Show InChI InChI=1S/C18H13N3O2/c1-23-11-6-4-5-10(9-11)15-14-16(21-18(19)20-15)12-7-2-3-8-13(12)17(14)22/h2-9H,1H3,(H2,19,20,21) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
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 |
Johnson& Johnson Pharmaceutical Research and Development
Curated by ChEMBL
| Assay Description Antagonist activity at adenosine A2A receptor |
Bioorg Med Chem Lett 20: 2864-7 (2010)
Article DOI: 10.1016/j.bmcl.2010.03.042 BindingDB Entry DOI: 10.7270/Q2GB246H |
More data for this Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM20800
(2-amino-6-halopurine analogue, 20 | 6-chloro-9-[(4...)Show InChI InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE MMDB PC cid PC sid PDB UniChem
Patents
Similars
| PDB Article PubMed
| 1.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Binding affinity to HSP90 by fluorescence polarization assay |
J Med Chem 53: 3-17 (2010)
Article DOI: 10.1021/jm9004708 BindingDB Entry DOI: 10.7270/Q2GM889J |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM20800
(2-amino-6-halopurine analogue, 20 | 6-chloro-9-[(4...)Show InChI InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE MMDB PC cid PC sid PDB UniChem
Patents
Similars
| PDB Article PubMed
| 1.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Inhibition of HSP90alpha |
J Med Chem 53: 3-17 (2010)
Article DOI: 10.1021/jm9004708 BindingDB Entry DOI: 10.7270/Q2GM889J |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50394717
(CHEMBL2165802)Show SMILES Nc1nc2-c3cc(ccc3C(=O)c2c(n1)-c1ccccc1)C(=O)c1cccnc1 Show InChI InChI=1S/C23H14N4O2/c24-23-26-19(13-5-2-1-3-6-13)18-20(27-23)17-11-14(8-9-16(17)22(18)29)21(28)15-7-4-10-25-12-15/h1-12H,(H2,24,26,27) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 1.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Janssen Research and Development, L.L.C.
Curated by ChEMBL
| Assay Description Antagonist activity at human Adenosine receptor A1 assessed as inhibition of cAMP production |
J Med Chem 55: 1402-17 (2012)
Article DOI: 10.1021/jm201640m BindingDB Entry DOI: 10.7270/Q2CZ388Q |
More data for this Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50317003
(2-amino-8-((morpholinoamino)methyl)-4-phenyl-5H-in...)Show SMILES Nc1nc2-c3cc(CNN4CCOCC4)ccc3C(=O)c2c(n1)-c1ccccc1 Show InChI InChI=1S/C22H21N5O2/c23-22-25-19(15-4-2-1-3-5-15)18-20(26-22)17-12-14(6-7-16(17)21(18)28)13-24-27-8-10-29-11-9-27/h1-7,12,24H,8-11,13H2,(H2,23,25,26) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 1.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson& Johnson Pharmaceutical Research and Development
Curated by ChEMBL
| Assay Description Antagonist activity at adenosine A1 receptor |
Bioorg Med Chem Lett 20: 2864-7 (2010)
Article DOI: 10.1016/j.bmcl.2010.03.042 BindingDB Entry DOI: 10.7270/Q2GB246H |
More data for this Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50394715
(CHEMBL2165804)Show InChI InChI=1S/C18H17FN4O/c1-11(2)23-10-13(5-8-16(23)24)17-18(22-15(20)9-21-17)12-3-6-14(19)7-4-12/h3-11H,1-2H3,(H2,20,22) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL PC cid PC sid UniChem
| Article PubMed
| 1.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Janssen Research and Development, L.L.C.
Curated by ChEMBL
| Assay Description Antagonist activity at human Adenosine receptor A2a assessed as inhibition of cAMP production |
J Med Chem 55: 1402-17 (2012)
Article DOI: 10.1021/jm201640m BindingDB Entry DOI: 10.7270/Q2CZ388Q |
More data for this Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50491101
(CHEMBL2377103)Show InChI InChI=1S/C17H13N5S/c18-15-13-9-12(8-11-4-2-1-3-5-11)23-17(13)22-16(21-15)14-10-19-6-7-20-14/h1-7,9-10H,8H2,(H2,18,21,22) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 2.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Janssen Research & Development, LLC
Curated by ChEMBL
| Assay Description Antagonist activity at human adenosine A2a receptor expressed in CHOK1 cells assessed as inhibition of NECA/forskolin-induced cAMP accumulation incub... |
Bioorg Med Chem Lett 23: 2688-91 (2013)
Article DOI: 10.1016/j.bmcl.2013.02.078 BindingDB Entry DOI: 10.7270/Q2222XPT |
More data for this Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50394722
(CHEMBL2165807)Show SMILES Nc1nc2-c3cc(Cc4cccnc4)ccc3C(=O)c2c(n1)-c1ccccc1 Show InChI InChI=1S/C23H16N4O/c24-23-26-20(16-6-2-1-3-7-16)19-21(27-23)18-12-14(8-9-17(18)22(19)28)11-15-5-4-10-25-13-15/h1-10,12-13H,11H2,(H2,24,26,27) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 2.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Janssen Research and Development, L.L.C.
Curated by ChEMBL
| Assay Description Antagonist activity at human Adenosine receptor A1 assessed as inhibition of cAMP production |
J Med Chem 55: 1402-17 (2012)
Article DOI: 10.1021/jm201640m BindingDB Entry DOI: 10.7270/Q2CZ388Q |
More data for this Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50316992
(2-amino-4-phenyl-9-(pyrrolidin-1-ylmethyl)-5H-inde...)Show SMILES Nc1nc2-c3c(cccc3CN3CCCC3)C(=O)c2c(n1)-c1ccccc1 Show InChI InChI=1S/C22H20N4O/c23-22-24-19(14-7-2-1-3-8-14)18-20(25-22)17-15(13-26-11-4-5-12-26)9-6-10-16(17)21(18)27/h1-3,6-10H,4-5,11-13H2,(H2,23,24,25) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL 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 |
Johnson& Johnson Pharmaceutical Research and Development
Curated by ChEMBL
| Assay Description Antagonist activity at adenosine A2A receptor |
Bioorg Med Chem Lett 20: 2864-7 (2010)
Article DOI: 10.1016/j.bmcl.2010.03.042 BindingDB Entry DOI: 10.7270/Q2GB246H |
More data for this Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50317014
(2-amino-4-(3-methoxyphenyl)-5H-indeno[1,2-d]pyrimi...)Show InChI InChI=1S/C18H13N3O2/c1-23-11-6-4-5-10(9-11)15-14-16(21-18(19)20-15)12-7-2-3-8-13(12)17(14)22/h2-9H,1H3,(H2,19,20,21) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL 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 |
Johnson& Johnson Pharmaceutical Research and Development
Curated by ChEMBL
| Assay Description Antagonist activity at adenosine A1 receptor |
Bioorg Med Chem Lett 20: 2864-7 (2010)
Article DOI: 10.1016/j.bmcl.2010.03.042 BindingDB Entry DOI: 10.7270/Q2GB246H |
More data for this Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50394719
(CHEMBL2165800)Show SMILES Nc1nc2-c3cc(Cc4ccncc4F)ccc3C(=O)c2c(n1)-c1ccccc1 Show InChI InChI=1S/C23H15FN4O/c24-18-12-26-9-8-15(18)10-13-6-7-16-17(11-13)21-19(22(16)29)20(27-23(25)28-21)14-4-2-1-3-5-14/h1-9,11-12H,10H2,(H2,25,27,28) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL 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 |
Janssen Research and Development, L.L.C.
Curated by ChEMBL
| Assay Description Antagonist activity at human Adenosine receptor A1 assessed as inhibition of cAMP production |
J Med Chem 55: 1402-17 (2012)
Article DOI: 10.1021/jm201640m BindingDB Entry DOI: 10.7270/Q2CZ388Q |
More data for this Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50316899
(2-amino-8-(4-methylpiperazin-1-yl)-4-phenyl-5H-ind...)Show SMILES CN1CCN(CC1)c1ccc2C(=O)c3c(nc(N)nc3-c3ccccc3)-c2c1 Show InChI InChI=1S/C22H21N5O/c1-26-9-11-27(12-10-26)15-7-8-16-17(13-15)20-18(21(16)28)19(24-22(23)25-20)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3,(H2,23,24,25) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 2.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson& Johnson Pharmaceutical Research and Development
Curated by ChEMBL
| Assay Description Antagonistic activity at adenosine A2A receptor |
Bioorg Med Chem Lett 20: 2868-71 (2010)
Article DOI: 10.1016/j.bmcl.2010.03.024 BindingDB Entry DOI: 10.7270/Q27S7NXB |
More data for this Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM50378702
(CHEMBL560895 | SNX-2112)Show SMILES CC1(C)Cc2c(c(nn2-c2ccc(C(N)=O)c(NC3CCC(O)CC3)c2)C(F)(F)F)C(=O)C1 Show InChI InChI=1S/C23H27F3N4O3/c1-22(2)10-17-19(18(32)11-22)20(23(24,25)26)29-30(17)13-5-8-15(21(27)33)16(9-13)28-12-3-6-14(31)7-4-12/h5,8-9,12,14,28,31H,3-4,6-7,10-11H2,1-2H3,(H2,27,33)/t12-,14- | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL MMDB PC cid PC sid UniChem
Similars
| Article PubMed
| 2.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Binding affinity to HSP90 under non-reducing conditions in absence of TECP |
J Med Chem 53: 3-17 (2010)
Article DOI: 10.1021/jm9004708 BindingDB Entry DOI: 10.7270/Q2GM889J |
More data for this Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50491105
(CHEMBL2377110)Show InChI InChI=1S/C18H14ClN3OS/c1-10-6-7-15(23-10)17-21-16(20)13-9-12(24-18(13)22-17)8-11-4-2-3-5-14(11)19/h2-7,9H,8H2,1H3,(H2,20,21,22) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 2.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Janssen Research & Development, LLC
Curated by ChEMBL
| Assay Description Antagonist activity at human adenosine A2a receptor expressed in CHOK1 cells assessed as inhibition of NECA/forskolin-induced cAMP accumulation incub... |
Bioorg Med Chem Lett 23: 2688-91 (2013)
Article DOI: 10.1016/j.bmcl.2013.02.078 BindingDB Entry DOI: 10.7270/Q2222XPT |
More data for this Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50316898
(2-amino-8-morpholino-4-phenyl-5H-indeno[1,2-d]pyri...)Show SMILES Nc1nc2-c3cc(ccc3C(=O)c2c(n1)-c1ccccc1)N1CCOCC1 Show InChI InChI=1S/C21H18N4O2/c22-21-23-18(13-4-2-1-3-5-13)17-19(24-21)16-12-14(6-7-15(16)20(17)26)25-8-10-27-11-9-25/h1-7,12H,8-11H2,(H2,22,23,24) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 2.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson& Johnson Pharmaceutical Research and Development
Curated by ChEMBL
| Assay Description Antagonistic activity at adenosine A2A receptor |
Bioorg Med Chem Lett 20: 2868-71 (2010)
Article DOI: 10.1016/j.bmcl.2010.03.024 BindingDB Entry DOI: 10.7270/Q27S7NXB |
More data for this Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50316997
(2-amino-4-phenyl-8-((piperidin-1-ylamino)methyl)-5...)Show SMILES Nc1nc2-c3cc(CNN4CCCCC4)ccc3C(=O)c2c(n1)-c1ccccc1 Show InChI InChI=1S/C23H23N5O/c24-23-26-20(16-7-3-1-4-8-16)19-21(27-23)18-13-15(9-10-17(18)22(19)29)14-25-28-11-5-2-6-12-28/h1,3-4,7-10,13,25H,2,5-6,11-12,14H2,(H2,24,26,27) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson& Johnson Pharmaceutical Research and Development
Curated by ChEMBL
| Assay Description Antagonist activity at adenosine A2A receptor |
Bioorg Med Chem Lett 20: 2864-7 (2010)
Article DOI: 10.1016/j.bmcl.2010.03.042 BindingDB Entry DOI: 10.7270/Q2GB246H |
More data for this Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM50030868
((8S,9S,12S,13R,14S,16R)-19-amino-13-hydroxy-8,14-d...)Show SMILES CO[C@H]1CC(C)=Cc2c(N)c(O)cc(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)c2O |r,w:20.19,17.17,6.6,t:31| Show InChI InChI=1S/C28H39N3O8/c1-14-10-18-23(29)20(32)13-19(25(18)34)31-27(35)15(2)8-7-9-21(37-5)26(39-28(30)36)17(4)12-16(3)24(33)22(11-14)38-6/h7-10,12-13,16,21-22,24,26,32-34H,11,29H2,1-6H3,(H2,30,36)(H,31,35)/b9-7?,14-10?,15-8?,17-12+/t16-,21-,22-,24+,26-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Biogen Idec Inc.
Curated by ChEMBL
| Assay Description Binding affinity to HSP90 under reducing conditions in presence of TECP |
J Med Chem 53: 3-17 (2010)
Article DOI: 10.1021/jm9004708 BindingDB Entry DOI: 10.7270/Q2GM889J |
More data for this Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50316895
(2-Amino-8-[2-(1,1-dioxo-1lambda*6*-thiomorpholin-4...)Show SMILES Nc1nc2-c3cc(NCCN4CCS(=O)(=O)CC4)ccc3C(=O)c2c(n1)-c1ccccc1 Show InChI InChI=1S/C23H23N5O3S/c24-23-26-20(15-4-2-1-3-5-15)19-21(27-23)18-14-16(6-7-17(18)22(19)29)25-8-9-28-10-12-32(30,31)13-11-28/h1-7,14,25H,8-13H2,(H2,24,26,27) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 3.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Johnson& Johnson Pharmaceutical Research and Development
Curated by ChEMBL
| Assay Description Antagonistic activity at adenosine A2A receptor |
Bioorg Med Chem Lett 20: 2868-71 (2010)
Article DOI: 10.1016/j.bmcl.2010.03.024 BindingDB Entry DOI: 10.7270/Q27S7NXB |
More data for this Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50394723
(CHEMBL2165806)Show SMILES Nc1nc2-c3cc(CN4C5CCC4CC5)ccc3C(=O)c2c(n1)-c1ccccc1 Show InChI InChI=1S/C24H22N4O/c25-24-26-21(15-4-2-1-3-5-15)20-22(27-24)19-12-14(6-11-18(19)23(20)29)13-28-16-7-8-17(28)10-9-16/h1-6,11-12,16-17H,7-10,13H2,(H2,25,26,27) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 3.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Janssen Research and Development, L.L.C.
Curated by ChEMBL
| Assay Description Antagonist activity at human Adenosine receptor A2a assessed as inhibition of cAMP production |
J Med Chem 55: 1402-17 (2012)
Article DOI: 10.1021/jm201640m BindingDB Entry DOI: 10.7270/Q2CZ388Q |
More data for this Ligand-Target Pair | |