Found 461 hits with Last Name = 'massey' and Initial = 'a' 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)) | BDBM50394058
(CHEMBL2158570)Show SMILES CCNC(=O)CSc1nc(-c2cc(OC)c(OC)cc2Cl)c2c(c[nH]c2n1)C#N Show InChI InChI=1S/C19H18ClN5O3S/c1-4-22-15(26)9-29-19-24-17(16-10(7-21)8-23-18(16)25-19)11-5-13(27-2)14(28-3)6-12(11)20/h5-6,8H,4,9H2,1-3H3,(H,22,26)(H,23,24,25) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vernalis Ltd
Curated by ChEMBL
| Assay Description
Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay |
Bioorg Med Chem 20: 6770-89 (2012)
Article DOI: 10.1016/j.bmc.2012.08.050
BindingDB Entry DOI: 10.7270/Q2KS6SN4 |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM50394056
(CHEMBL2158577)Show SMILES COc1cc(Cl)c(cc1O)-c1nc(SCC(=O)NCCF)nc2[nH]cc(C#N)c12 Show InChI InChI=1S/C18H15ClFN5O3S/c1-28-13-5-11(19)10(4-12(13)26)16-15-9(6-21)7-23-17(15)25-18(24-16)29-8-14(27)22-3-2-20/h4-5,7,26H,2-3,8H2,1H3,(H,22,27)(H,23,24,25) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vernalis Ltd
Curated by ChEMBL
| Assay Description
Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay |
Bioorg Med Chem 20: 6770-89 (2012)
Article DOI: 10.1016/j.bmc.2012.08.050
BindingDB Entry DOI: 10.7270/Q2KS6SN4 |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM50394065
(CHEMBL2158626)Show SMILES CCN(CC)CCOc1cc(c(Cl)cc1Cl)-c1nc(SC)nc2[nH]cc(C#N)c12 Show InChI InChI=1S/C20H21Cl2N5OS/c1-4-27(5-2)6-7-28-16-8-13(14(21)9-15(16)22)18-17-12(10-23)11-24-19(17)26-20(25-18)29-3/h8-9,11H,4-7H2,1-3H3,(H,24,25,26) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vernalis Ltd
Curated by ChEMBL
| Assay Description
Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay |
Bioorg Med Chem 20: 6770-89 (2012)
Article DOI: 10.1016/j.bmc.2012.08.050
BindingDB Entry DOI: 10.7270/Q2KS6SN4 |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM50394064
(CHEMBL2158627)Show SMILES COc1cc(Cl)c(cc1OCCN1CC[C@H](F)C1)-c1nc(SC)nc2[nH]cc(C#N)c12 Show InChI InChI=1S/C21H21ClFN5O2S/c1-29-16-8-15(22)14(7-17(16)30-6-5-28-4-3-13(23)11-28)19-18-12(9-24)10-25-20(18)27-21(26-19)31-2/h7-8,10,13H,3-6,11H2,1-2H3,(H,25,26,27)/t13-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
| 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 |
Vernalis Ltd
Curated by ChEMBL
| Assay Description
Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay |
Bioorg Med Chem 20: 6770-89 (2012)
Article DOI: 10.1016/j.bmc.2012.08.050
BindingDB Entry DOI: 10.7270/Q2KS6SN4 |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM50394059
(CHEMBL2158569)Show SMILES COc1cc(Cl)c(cc1O)-c1nc(SCC(=O)NC(C)C)nc2[nH]cc(C#N)c12 Show InChI InChI=1S/C19H18ClN5O3S/c1-9(2)23-15(27)8-29-19-24-17(16-10(6-21)7-22-18(16)25-19)11-4-13(26)14(28-3)5-12(11)20/h4-5,7,9,26H,8H2,1-3H3,(H,23,27)(H,22,24,25) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
| 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 |
Vernalis Ltd
Curated by ChEMBL
| Assay Description
Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay |
Bioorg Med Chem 20: 6770-89 (2012)
Article DOI: 10.1016/j.bmc.2012.08.050
BindingDB Entry DOI: 10.7270/Q2KS6SN4 |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM50394066
(CHEMBL2158625)Show SMILES CSc1nc(-c2cc(OCCN3CCCC3)c(Cl)cc2Cl)c2c(c[nH]c2n1)C#N Show InChI InChI=1S/C20H19Cl2N5OS/c1-29-20-25-18(17-12(10-23)11-24-19(17)26-20)13-8-16(15(22)9-14(13)21)28-7-6-27-4-2-3-5-27/h8-9,11H,2-7H2,1H3,(H,24,25,26) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
| CHEMBL
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 |
Vernalis Ltd
Curated by ChEMBL
| Assay Description
Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay |
Bioorg Med Chem 20: 6770-89 (2012)
Article DOI: 10.1016/j.bmc.2012.08.050
BindingDB Entry DOI: 10.7270/Q2KS6SN4 |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM50394057
(CHEMBL2158576)Show SMILES COc1cc(Cl)c(cc1OC)-c1nc(SCC(=O)NCCF)nc2[nH]cc(C#N)c12 Show InChI InChI=1S/C19H17ClFN5O3S/c1-28-13-5-11(12(20)6-14(13)29-2)17-16-10(7-22)8-24-18(16)26-19(25-17)30-9-15(27)23-4-3-21/h5-6,8H,3-4,9H2,1-2H3,(H,23,27)(H,24,25,26) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vernalis Ltd
Curated by ChEMBL
| Assay Description
Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay |
Bioorg Med Chem 20: 6770-89 (2012)
Article DOI: 10.1016/j.bmc.2012.08.050
BindingDB Entry DOI: 10.7270/Q2KS6SN4 |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Rattus norvegicus (rat)) | BDBM85936
(3CTMP)Show InChI InChI=1S/C14H18ClNO2/c1-18-14(17)13(12-7-2-3-8-16-12)10-5-4-6-11(15)9-10/h4-6,9,12-13,16H,2-3,7-8H2,1H3/t12-,13+/m0/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 5.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Mercer University
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 301: 527-35 (2002)
Article DOI: 10.1021/acs.biochem.5b01325
BindingDB Entry DOI: 10.7270/Q2C53JFB |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Rattus norvegicus (rat)) | BDBM85940
(3,4CTMP)Show SMILES COC(=O)[C@@H]([C@@H]1CCCCN1)c1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C14H17Cl2NO2/c1-19-14(18)13(12-4-2-3-7-17-12)9-5-6-10(15)11(16)8-9/h5-6,8,12-13,17H,2-4,7H2,1H3/t12-,13+/m0/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 5.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Mercer University
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 301: 527-35 (2002)
Article DOI: 10.1021/acs.biochem.5b01325
BindingDB Entry DOI: 10.7270/Q2C53JFB |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM50394062
(CHEMBL2158630)Show SMILES CCN(CC)CCSc1nc(-c2cc(OC)c(OC)cc2Cl)c2c(c[nH]c2n1)C#N Show InChI InChI=1S/C21H24ClN5O2S/c1-5-27(6-2)7-8-30-21-25-19(18-13(11-23)12-24-20(18)26-21)14-9-16(28-3)17(29-4)10-15(14)22/h9-10,12H,5-8H2,1-4H3,(H,24,25,26) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vernalis Ltd
Curated by ChEMBL
| Assay Description
Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay |
Bioorg Med Chem 20: 6770-89 (2012)
Article DOI: 10.1016/j.bmc.2012.08.050
BindingDB Entry DOI: 10.7270/Q2KS6SN4 |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM50394055
(CHEMBL2158563)Show SMILES CCN(CC)CCOc1cc(c(Cl)cc1Cl)-c1nc(SCC(=O)NC)nc2[nH]cc(C#N)c12 Show InChI InChI=1S/C22H24Cl2N6O2S/c1-4-30(5-2)6-7-32-17-8-14(15(23)9-16(17)24)20-19-13(10-25)11-27-21(19)29-22(28-20)33-12-18(31)26-3/h8-9,11H,4-7,12H2,1-3H3,(H,26,31)(H,27,28,29) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vernalis Ltd
Curated by ChEMBL
| Assay Description
Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay |
Bioorg Med Chem 20: 6770-89 (2012)
Article DOI: 10.1016/j.bmc.2012.08.050
BindingDB Entry DOI: 10.7270/Q2KS6SN4 |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Rattus norvegicus (rat)) | BDBM25870
(1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3...)Show InChI InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
| Purchase
CHEBI
CHEMBL
DrugBank
KEGG
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| 9.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Mercer University
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 301: 527-35 (2002)
Article DOI: 10.1021/acs.biochem.5b01325
BindingDB Entry DOI: 10.7270/Q2C53JFB |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM50394063
(CHEMBL2158628)Show SMILES COc1cc(Cl)c(cc1OCCN1CCC(F)(F)C1)-c1nc(SC)nc2[nH]cc(C#N)c12 Show InChI InChI=1S/C21H20ClF2N5O2S/c1-30-15-8-14(22)13(7-16(15)31-6-5-29-4-3-21(23,24)11-29)18-17-12(9-25)10-26-19(17)28-20(27-18)32-2/h7-8,10H,3-6,11H2,1-2H3,(H,26,27,28) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 12 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vernalis Ltd
Curated by ChEMBL
| Assay Description
Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay |
Bioorg Med Chem 20: 6770-89 (2012)
Article DOI: 10.1016/j.bmc.2012.08.050
BindingDB Entry DOI: 10.7270/Q2KS6SN4 |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial
(Homo sapiens (Human)) | BDBM50236511
(CHEMBL3718319)Show SMILES C[C@H]1CCc2cc(ccc2N1C(=O)c1ccc(O)cc1O)C(=O)N(C)Cc1ccc2nccnc2c1 Show InChI InChI=1S/C28H26N4O4/c1-17-3-5-19-14-20(6-10-25(19)32(17)28(36)22-8-7-21(33)15-26(22)34)27(35)31(2)16-18-4-9-23-24(13-18)30-12-11-29-23/h4,6-15,17,33-34H,3,5,16H2,1-2H3/t17-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 16 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vernalis (R&D) Ltd
Curated by ChEMBL
| Assay Description
Binding affinity towards human Dopamine receptor D2 (long) by [3H]-spiperone displacement. |
J Med Chem 60: 2271-2286 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Rattus norvegicus (rat)) | BDBM85938
(TROMeNBn)Show InChI InChI=1S/C18H29NO/c1-3-4-13-19-14-9-8-12-18(19)17(15-20-2)16-10-6-5-7-11-16/h5-7,10-11,17-18H,3-4,8-9,12-15H2,1-2H3/t17-,18+/m1/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 17.8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Mercer University
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 301: 527-35 (2002)
Article DOI: 10.1021/acs.biochem.5b01325
BindingDB Entry DOI: 10.7270/Q2C53JFB |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Rattus norvegicus (rat)) | BDBM85939
(TROHNBn)Show InChI InChI=1S/C17H27NO/c1-2-3-12-18-13-8-7-11-17(18)16(14-19)15-9-5-4-6-10-15/h4-6,9-10,16-17,19H,2-3,7-8,11-14H2,1H3/t16-,17+/m1/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 23.7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Mercer University
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 301: 527-35 (2002)
Article DOI: 10.1021/acs.biochem.5b01325
BindingDB Entry DOI: 10.7270/Q2C53JFB |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial
(Homo sapiens (Human)) | BDBM50236516
(CHEMBL3731789)Show SMILES CN(Cc1ccc2nccnc2c1)C(=O)c1ccc(cc1)N(Cc1ccccc1)C(=O)c1ccc(O)cc1O Show InChI InChI=1S/C31H26N4O4/c1-34(19-22-7-14-27-28(17-22)33-16-15-32-27)30(38)23-8-10-24(11-9-23)35(20-21-5-3-2-4-6-21)31(39)26-13-12-25(36)18-29(26)37/h2-18,36-37H,19-20H2,1H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| 26 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vernalis (R&D) Ltd
Curated by ChEMBL
| Assay Description
Inhibition of fluorescein-labelled VER160364 binding to PDHK1 (unknown origin) after 90 mins by fluorescence polarization assay |
J Med Chem 60: 2271-2286 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial
(Homo sapiens (Human)) | BDBM50236530
(CHEMBL3727577)Show SMILES Cc1cnc(Cl)nc1-c1ccc(cc1)N(Cc1ccc(CNC(=O)C(F)F)cc1)C(=O)c1ccc(O)cc1O Show InChI InChI=1S/C28H23ClF2N4O4/c1-16-13-33-28(29)34-24(16)19-6-8-20(9-7-19)35(27(39)22-11-10-21(36)12-23(22)37)15-18-4-2-17(3-5-18)14-32-26(38)25(30)31/h2-13,25,36-37H,14-15H2,1H3,(H,32,38) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| 28 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vernalis (R&D) Ltd
Curated by ChEMBL
| Assay Description
Inhibition of fluorescein-labelled VER160364 binding to PDHK1 (unknown origin) after 90 mins by fluorescence polarization assay |
J Med Chem 60: 2271-2286 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM265209
(US10413550, Example 41j | US9718793, 41j)Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1C)-c1cc(Cl)c(O)cc1O Show InChI InChI=1S/C24H26ClN3O5/c1-3-26-24(31)22-21(23(33-27-22)17-11-18(25)20(30)12-19(17)29)16-5-4-15(10-14(16)2)13-28-6-8-32-9-7-28/h4-5,10-12,29-30H,3,6-9,13H2,1-2H3,(H,26,31) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
| PC cid
PC sid
UniChem
| Article
PubMed
| 32 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vernalis (R&D) Ltd
Curated by ChEMBL
| Assay Description
Displacement of fluorescein-labelled VER160364 from HSP90A (unknown origin) after 90 mins by fluorescence polarization assay |
J Med Chem 60: 2271-2286 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Rattus norvegicus (rat)) | BDBM85934
(4MeTMP)Show InChI InChI=1S/C15H21NO2/c1-11-6-8-12(9-7-11)14(15(17)18-2)13-5-3-4-10-16-13/h6-9,13-14,16H,3-5,10H2,1-2H3/t13-,14+/m0/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 33 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Mercer University
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 301: 527-35 (2002)
Article DOI: 10.1021/acs.biochem.5b01325
BindingDB Entry DOI: 10.7270/Q2C53JFB |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Rattus norvegicus (rat)) | BDBM85932
(4ATMP)Show InChI InChI=1S/C14H20N2O2/c1-18-14(17)13(12-4-2-3-9-16-12)10-5-7-11(15)8-6-10/h5-8,12-13,16H,2-4,9,15H2,1H3/t12-,13+/m0/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 34.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Mercer University
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 301: 527-35 (2002)
Article DOI: 10.1021/acs.biochem.5b01325
BindingDB Entry DOI: 10.7270/Q2C53JFB |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Rattus norvegicus (rat)) | BDBM85942
(4FTMP)Show InChI InChI=1S/C14H18FNO2/c1-18-14(17)13(12-4-2-3-9-16-12)10-5-7-11(15)8-6-10/h5-8,12-13,16H,2-4,9H2,1H3/t12-,13+/m0/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 35 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Mercer University
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 301: 527-35 (2002)
Article DOI: 10.1021/acs.biochem.5b01325
BindingDB Entry DOI: 10.7270/Q2C53JFB |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial
(Homo sapiens (Human)) | BDBM50236519
(CHEMBL3727843)Show SMILES Cc1cnc(Cl)nc1-c1ccc(cc1)N(Cc1ccc(CN2CCCC2)cc1)C(=O)c1ccc(O)cc1O Show InChI InChI=1S/C30H29ClN4O3/c1-20-17-32-30(31)33-28(20)23-8-10-24(11-9-23)35(29(38)26-13-12-25(36)16-27(26)37)19-22-6-4-21(5-7-22)18-34-14-2-3-15-34/h4-13,16-17,36-37H,2-3,14-15,18-19H2,1H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| 37 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vernalis (R&D) Ltd
Curated by ChEMBL
| Assay Description
Inhibition of [3H]WIN-35428 binding to dopamine transporter (DAT) of cynomolgus monkey caudate-putamen |
J Med Chem 60: 2271-2286 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial
(Homo sapiens (Human)) | BDBM50236514
(CHEMBL4100504)Show SMILES C[C@H]1CCc2cc(ccc2N1C(=O)c1ccc(O)cc1O)-c1nc(Cl)ncc1C Show InChI InChI=1S/C22H20ClN3O3/c1-12-11-24-22(23)25-20(12)15-5-8-18-14(9-15)4-3-13(2)26(18)21(29)17-7-6-16(27)10-19(17)28/h5-11,13,27-28H,3-4H2,1-2H3/t13-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 37 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vernalis (R&D) Ltd
Curated by ChEMBL
| Assay Description
Inhibition of fluorescein-labelled VER160364 binding to PDHK1 (unknown origin) after 90 mins by fluorescence polarization assay |
J Med Chem 60: 2271-2286 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Rattus norvegicus (rat)) | BDBM85941
(TMPNBn)Show InChI InChI=1S/C18H27NO2/c1-3-4-13-19-14-9-8-12-16(19)17(18(20)21-2)15-10-6-5-7-11-15/h5-7,10-11,16-17H,3-4,8-9,12-14H2,1-2H3/t16-,17+/m0/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 52.9 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Mercer University
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 301: 527-35 (2002)
Article DOI: 10.1021/acs.biochem.5b01325
BindingDB Entry DOI: 10.7270/Q2C53JFB |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM50394061
(CHEMBL2158008)Show SMILES CCN(CC)CCOc1nc(-c2cc(OC)c(Cl)cc2Cl)c2c(c[nH]c2n1)C#N Show InChI InChI=1S/C20H21Cl2N5O2/c1-4-27(5-2)6-7-29-20-25-18(17-12(10-23)11-24-19(17)26-20)13-8-16(28-3)15(22)9-14(13)21/h8-9,11H,4-7H2,1-3H3,(H,24,25,26) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 62 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vernalis Ltd
Curated by ChEMBL
| Assay Description
Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay |
Bioorg Med Chem 20: 6770-89 (2012)
Article DOI: 10.1016/j.bmc.2012.08.050
BindingDB Entry DOI: 10.7270/Q2KS6SN4 |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial
(Homo sapiens (Human)) | BDBM50236518
(CHEMBL3732469)Show SMILES Cc1cnc(Cl)nc1-c1ccc(cc1)N(Cc1ccccc1)C(=O)c1ccc(O)cc1O Show InChI InChI=1S/C25H20ClN3O3/c1-16-14-27-25(26)28-23(16)18-7-9-19(10-8-18)29(15-17-5-3-2-4-6-17)24(32)21-12-11-20(30)13-22(21)31/h2-14,30-31H,15H2,1H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 67 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vernalis (R&D) Ltd
Curated by ChEMBL
| Assay Description
Inhibition of fluorescein-labelled VER160364 binding to PDHK1 (unknown origin) after 90 mins by fluorescence polarization assay |
J Med Chem 60: 2271-2286 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Rattus norvegicus (rat)) | BDBM85933
(TMP)Show InChI InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13+/m0/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
| Purchase
CHEBI
KEGG
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 83 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Mercer University
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 301: 527-35 (2002)
Article DOI: 10.1021/acs.biochem.5b01325
BindingDB Entry DOI: 10.7270/Q2C53JFB |
More data for this
Ligand-Target Pair | |
Pyruvate dehydrogenase kinase isoenzyme 1 (PDK1)
(Homo sapiens (Human)) | BDBM50236521
(CHEMBL3715843)Show InChI InChI=1S/C17H16FNO3/c1-10-2-3-11-8-12(18)4-7-15(11)19(10)17(22)14-6-5-13(20)9-16(14)21/h4-10,20-21H,2-3H2,1H3/t10-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vernalis (R&D) Ltd
Curated by ChEMBL
| Assay Description
Binding affinity to PDHK1 (unknown origin) by isothermal titration calorimetry |
J Med Chem 60: 2271-2286 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ |
More data for this
Ligand-Target Pair | |
Heat Shock 70kDa Protein 1
(Homo sapiens (Human)) | BDBM82124
(adenosine-derived inhibitor (Grp78), 1)Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O Show InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-1/t4-,6-,7-,10-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
| Purchase
CHEBI
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 110 | -39.7 | n/a | n/a | n/a | n/a | n/a | 7.4 | 25 |
Vernalis (R&D) Ltd
| Assay Description
The assay was based on the fluorescence polarization of the unbound small binding partner will be low, and its binding to a larger binding partner wi... |
J Med Chem 54: 4034-41 (2011)
Article DOI: 10.1021/jm101625x
BindingDB Entry DOI: 10.7270/Q2R49P83 |
More data for this
Ligand-Target Pair | |
Heat Shock 70kDa Protein 1
(Homo sapiens (Human)) | BDBM32378
(adenosine-derived inhibitor (Grp78), 13 | adenosin...)Show SMILES Nc1ncnc2n([C@@H]3O[C@H](COCc4ccc(cc4)C#N)[C@@H](O)[C@H]3O)c(NCc3ccc(Cl)c(Cl)c3)nc12 Show InChI InChI=1S/C25H23Cl2N7O4/c26-16-6-5-15(7-17(16)27)9-30-25-33-19-22(29)31-12-32-23(19)34(25)24-21(36)20(35)18(38-24)11-37-10-14-3-1-13(8-28)2-4-14/h1-7,12,18,20-21,24,35-36H,9-11H2,(H,30,33)(H2,29,31,32)/t18-,20-,21-,24-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
| Purchase
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| MMDB
PDB
Article
PubMed
| 120 | -39.5 | n/a | n/a | n/a | n/a | n/a | 7.4 | 25 |
Vernalis (R&D) Ltd
| Assay Description
The assay was based on the fluorescence polarization of the unbound small binding partner will be low, and its binding to a larger binding partner wi... |
J Med Chem 54: 4034-41 (2011)
Article DOI: 10.1021/jm101625x
BindingDB Entry DOI: 10.7270/Q2R49P83 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial
(Homo sapiens (Human)) | BDBM50236512
(CHEMBL3716663)Show SMILES C[C@H]1CCc2cc(ccc2N1C(=O)c1ccc(O)cc1O)-c1nc2ccccc2cc1C Show InChI InChI=1S/C27H24N2O3/c1-16-13-18-5-3-4-6-23(18)28-26(16)20-9-12-24-19(14-20)8-7-17(2)29(24)27(32)22-11-10-21(30)15-25(22)31/h3-6,9-15,17,30-31H,7-8H2,1-2H3/t17-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| 124 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vernalis (R&D) Ltd
Curated by ChEMBL
| Assay Description
Inhibition of fluorescein-labelled VER160364 binding to PDHK1 (unknown origin) after 90 mins by fluorescence polarization assay |
J Med Chem 60: 2271-2286 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ |
More data for this
Ligand-Target Pair | |
Pyruvate dehydrogenase kinase isoenzyme 1 (PDK1)
(Homo sapiens (Human)) | BDBM265209
(US10413550, Example 41j | US9718793, 41j)Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1C)-c1cc(Cl)c(O)cc1O Show InChI InChI=1S/C24H26ClN3O5/c1-3-26-24(31)22-21(23(33-27-22)17-11-18(25)20(30)12-19(17)29)16-5-4-15(10-14(16)2)13-28-6-8-32-9-7-28/h4-5,10-12,29-30H,3,6-9,13H2,1-2H3,(H,26,31) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
| PC cid
PC sid
UniChem
| Article
PubMed
| 136 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vernalis (R&D) Ltd
Curated by ChEMBL
| Assay Description
Binding affinity to PDHK1 (unknown origin) by isothermal titration calorimetry |
J Med Chem 60: 2271-2286 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Rattus norvegicus (rat)) | BDBM85943
(4MeTMPNMe)Show InChI InChI=1S/C16H23NO2/c1-12-7-9-13(10-8-12)15(16(18)19-3)14-6-4-5-11-17(14)2/h7-10,14-15H,4-6,11H2,1-3H3/t14-,15+/m0/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 140 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Mercer University
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 301: 527-35 (2002)
Article DOI: 10.1021/acs.biochem.5b01325
BindingDB Entry DOI: 10.7270/Q2C53JFB |
More data for this
Ligand-Target Pair | |
Pyruvate dehydrogenase kinase
(Homo sapiens (Human)) | BDBM50236526
(CHEMBL4089806)Show InChI InChI=1S/C17H18N2O4/c1-18(2)16(22)11-4-6-12(7-5-11)19(3)17(23)14-9-8-13(20)10-15(14)21/h4-10,20-21H,1-3H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 150 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vernalis (R&D) Ltd
Curated by ChEMBL
| Assay Description
Inhibition of fluorescein-labelled VER160364 binding to PDHK2 (unknown origin) after 90 mins by fluorescence polarization assay |
J Med Chem 60: 2271-2286 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Rattus norvegicus (rat)) | BDBM22418
(Cocaine | Cocaine (-) | methyl (1R,2R,3S,5S)-3-(be...)Show SMILES COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)c1ccccc1)N2C Show InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
| Purchase
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| 160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Mercer University
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 301: 527-35 (2002)
Article DOI: 10.1021/acs.biochem.5b01325
BindingDB Entry DOI: 10.7270/Q2C53JFB |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Rattus norvegicus (rat)) | BDBM85937
(3CTMPNMe)Show InChI InChI=1S/C15H20ClNO2/c1-17-9-4-3-8-13(17)14(15(18)19-2)11-6-5-7-12(16)10-11/h5-7,10,13-14H,3-4,8-9H2,1-2H3/t13-,14+/m0/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Mercer University
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 301: 527-35 (2002)
Article DOI: 10.1021/acs.biochem.5b01325
BindingDB Entry DOI: 10.7270/Q2C53JFB |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Rattus norvegicus (rat)) | BDBM85938
(TROMeNBn)Show InChI InChI=1S/C18H29NO/c1-3-4-13-19-14-9-8-12-18(19)17(15-20-2)16-10-6-5-7-11-16/h5-7,10-11,17-18H,3-4,8-9,12-15H2,1-2H3/t17-,18+/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 166 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Mercer University
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 301: 527-35 (2002)
Article DOI: 10.1021/acs.biochem.5b01325
BindingDB Entry DOI: 10.7270/Q2C53JFB |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM50394060
(CHEMBL2158565)Show SMILES COc1cc(Cl)c(cc1OCCN1CCC(F)(F)C1)-c1nc(SC(C)C)nc2[nH]cc(C#N)c12 Show InChI InChI=1S/C23H24ClF2N5O2S/c1-13(2)34-22-29-20(19-14(10-27)11-28-21(19)30-22)15-8-18(17(32-3)9-16(15)24)33-7-6-31-5-4-23(25,26)12-31/h8-9,11,13H,4-7,12H2,1-3H3,(H,28,29,30) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 172 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vernalis Ltd
Curated by ChEMBL
| Assay Description
Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay |
Bioorg Med Chem 20: 6770-89 (2012)
Article DOI: 10.1016/j.bmc.2012.08.050
BindingDB Entry DOI: 10.7270/Q2KS6SN4 |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-alpha
(Homo sapiens (Human)) | BDBM50236525
(CHEMBL4097485)Show SMILES CN(C(=O)c1ccc(O)cc1O)c1ccc(cc1)C(=O)N1CC(Oc2ccccc12)C(O)=O Show InChI InChI=1S/C24H20N2O7/c1-25(23(30)17-11-10-16(27)12-19(17)28)15-8-6-14(7-9-15)22(29)26-13-21(24(31)32)33-20-5-3-2-4-18(20)26/h2-12,21,27-28H,13H2,1H3,(H,31,32) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 184 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vernalis (R&D) Ltd
Curated by ChEMBL
| Assay Description
Displacement of fluorescein-labelled VER160364 from HSP90A (unknown origin) after 90 mins by fluorescence polarization assay |
J Med Chem 60: 2271-2286 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM50394079
(CHEMBL2158581)Show InChI InChI=1S/C16H14N4S/c1-9-4-5-12(10(2)6-9)14-13-11(7-17)8-18-15(13)20-16(19-14)21-3/h4-6,8H,1-3H3,(H,18,19,20) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| 195 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vernalis Ltd
Curated by ChEMBL
| Assay Description
Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay |
Bioorg Med Chem 20: 6770-89 (2012)
Article DOI: 10.1016/j.bmc.2012.08.050
BindingDB Entry DOI: 10.7270/Q2KS6SN4 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial
(Homo sapiens (Human)) | BDBM50236523
(CHEMBL3714988)Show InChI InChI=1S/C17H16FNO3/c1-10-2-3-11-8-12(18)4-7-15(11)19(10)17(22)14-6-5-13(20)9-16(14)21/h4-10,20-21H,2-3H2,1H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vernalis (R&D) Ltd
Curated by ChEMBL
| Assay Description
Inhibition of [3H]WIN-35428 binding to dopamine transporter (DAT) of cynomolgus monkey caudate-putamen |
J Med Chem 60: 2271-2286 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ |
More data for this
Ligand-Target Pair | |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM50394077
(CHEMBL2158583)Show InChI InChI=1S/C15H9N5S/c1-21-15-19-13(10-4-2-9(6-16)3-5-10)12-11(7-17)8-18-14(12)20-15/h2-5,8H,1H3,(H,18,19,20) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 204 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vernalis Ltd
Curated by ChEMBL
| Assay Description
Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay |
Bioorg Med Chem 20: 6770-89 (2012)
Article DOI: 10.1016/j.bmc.2012.08.050
BindingDB Entry DOI: 10.7270/Q2KS6SN4 |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Rattus norvegicus (rat)) | BDBM85939
(TROHNBn)Show InChI InChI=1S/C17H27NO/c1-2-3-12-18-13-8-7-11-17(18)16(14-19)15-9-5-4-6-10-15/h4-6,9-10,16-17,19H,2-3,7-8,11-14H2,1H3/t16-,17+/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 204 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Mercer University
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 301: 527-35 (2002)
Article DOI: 10.1021/acs.biochem.5b01325
BindingDB Entry DOI: 10.7270/Q2C53JFB |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial
(Homo sapiens (Human)) | BDBM50236517
(CHEMBL3732579)Show SMILES COc1ccc(CN(C)C(=O)c2ccc(cc2)N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1 Show InChI InChI=1S/C30H28N2O5/c1-31(19-22-8-15-26(37-2)16-9-22)29(35)23-10-12-24(13-11-23)32(20-21-6-4-3-5-7-21)30(36)27-17-14-25(33)18-28(27)34/h3-18,33-34H,19-20H2,1-2H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 241 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vernalis (R&D) Ltd
Curated by ChEMBL
| Assay Description
Inhibition of fluorescein-labelled VER160364 binding to PDHK1 (unknown origin) after 90 mins by fluorescence polarization assay |
J Med Chem 60: 2271-2286 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ |
More data for this
Ligand-Target Pair | |
Pyruvate dehydrogenase kinase isoenzyme 1 (PDK1)
(Homo sapiens (Human)) | BDBM50236525
(CHEMBL4097485)Show SMILES CN(C(=O)c1ccc(O)cc1O)c1ccc(cc1)C(=O)N1CC(Oc2ccccc12)C(O)=O Show InChI InChI=1S/C24H20N2O7/c1-25(23(30)17-11-10-16(27)12-19(17)28)15-8-6-14(7-9-15)22(29)26-13-21(24(31)32)33-20-5-3-2-4-18(20)26/h2-12,21,27-28H,13H2,1H3,(H,31,32) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 260 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vernalis (R&D) Ltd
Curated by ChEMBL
| Assay Description
Binding affinity to PDHK1 (unknown origin) by isothermal titration calorimetry |
J Med Chem 60: 2271-2286 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ |
More data for this
Ligand-Target Pair | |
Heat Shock 70kDa Protein 1
(Homo sapiens (Human)) | BDBM32381
(adenosine-derived inhibitor (Grp78), 14 | adenosin...)Show SMILES Nc1ncnc2n([C@@H]3O[C@H](COCc4ccc(cc4)C#N)[C@@H](O)[C@H]3O)c(NCc3ccc4ncccc4c3)nc12 Show InChI InChI=1S/C28H26N8O4/c29-11-16-3-5-17(6-4-16)13-39-14-21-23(37)24(38)27(40-21)36-26-22(25(30)33-15-34-26)35-28(36)32-12-18-7-8-20-19(10-18)2-1-9-31-20/h1-10,15,21,23-24,27,37-38H,12-14H2,(H,32,35)(H2,30,33,34)/t21-,23-,24-,27-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
| MMDB
PC cid
PC sid
PDB
UniChem
Similars
| MMDB
PDB
Article
PubMed
| 310 | -37.1 | n/a | n/a | n/a | n/a | n/a | 7.4 | 25 |
Vernalis (R&D) Ltd
| Assay Description
The assay was based on the fluorescence polarization of the unbound small binding partner will be low, and its binding to a larger binding partner wi... |
J Med Chem 54: 4034-41 (2011)
Article DOI: 10.1021/jm101625x
BindingDB Entry DOI: 10.7270/Q2R49P83 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Heat shock protein HSP 90-beta
(Homo sapiens (Human)) | BDBM50394078
(CHEMBL2158582)Show InChI InChI=1S/C15H11FN4S/c1-8-5-10(16)3-4-11(8)13-12-9(6-17)7-18-14(12)20-15(19-13)21-2/h3-5,7H,1-2H3,(H,18,19,20) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 358 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vernalis Ltd
Curated by ChEMBL
| Assay Description
Inhibition of fluorescently labeled VER51001 binding to full length human HSP90beta after 30 mins by fluorescence polarization assay |
Bioorg Med Chem 20: 6770-89 (2012)
Article DOI: 10.1016/j.bmc.2012.08.050
BindingDB Entry DOI: 10.7270/Q2KS6SN4 |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Rattus norvegicus (rat)) | BDBM22418
(Cocaine | Cocaine (-) | methyl (1R,2R,3S,5S)-3-(be...)Show SMILES COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)c1ccccc1)N2C Show InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
GoogleScholar
| Purchase
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| 401 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Mercer University
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 301: 527-35 (2002)
Article DOI: 10.1021/acs.biochem.5b01325
BindingDB Entry DOI: 10.7270/Q2C53JFB |
More data for this
Ligand-Target Pair | |
Heat Shock 70kDa Protein 1
(Homo sapiens (Human)) | BDBM82127
((2R,3R,4S,5R)-2-(6-Amino-8-methylaminopurin-9-yl)-...)Show SMILES CNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COCc2cccnc2)[C@@H](O)[C@H]1O Show InChI InChI=1S/C17H21N7O4/c1-19-17-23-11-14(18)21-8-22-15(11)24(17)16-13(26)12(25)10(28-16)7-27-6-9-3-2-4-20-5-9/h2-5,8,10,12-13,16,25-26H,6-7H2,1H3,(H,19,23)(H2,18,21,22)/t10-,12-,13-,16-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 450 | -36.2 | n/a | n/a | n/a | n/a | n/a | 7.4 | 25 |
Vernalis (R&D) Ltd
| Assay Description
The assay was based on the fluorescence polarization of the unbound small binding partner will be low, and its binding to a larger binding partner wi... |
J Med Chem 54: 4034-41 (2011)
Article DOI: 10.1021/jm101625x
BindingDB Entry DOI: 10.7270/Q2R49P83 |
More data for this
Ligand-Target Pair | |
Search and Browse
