Found 257 hits with Last Name = 'baer' and Initial = 't' 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 |
|---|
Receptor tyrosine-protein kinase erbB-2
(Homo sapiens (Human)) | BDBM50332490
(5-(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)qu...)Show SMILES ONC(=O)c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C26H18ClFN4O4/c27-20-12-18(5-7-23(20)35-13-15-2-1-3-17(28)10-15)31-25-19-11-16(4-6-21(19)29-14-30-25)22-8-9-24(36-22)26(33)32-34/h1-12,14,34H,13H2,(H,32,33)(H,29,30,31) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Regensburg
Curated by ChEMBL
| Assay Description
Inhibition of HER2 by flash plate based radioactive enzyme assay |
J Med Chem 53: 8546-55 (2010)
Article DOI: 10.1021/jm100665z
BindingDB Entry DOI: 10.7270/Q2J38STX |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50332493
(5-(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)qu...)Show SMILES ONC(=O)c1ccc(s1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C26H18ClFN4O3S/c27-20-12-18(5-7-22(20)35-13-15-2-1-3-17(28)10-15)31-25-19-11-16(4-6-21(19)29-14-30-25)23-8-9-24(36-23)26(33)32-34/h1-12,14,34H,13H2,(H,32,33)(H,29,30,31) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.20 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Regensburg
Curated by ChEMBL
| Assay Description
Inhibition of EGFR by flash plate based radioactive enzyme assay |
J Med Chem 53: 8546-55 (2010)
Article DOI: 10.1021/jm100665z
BindingDB Entry DOI: 10.7270/Q2J38STX |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50332483
(3-{5-[4-(3-Chloro-4-(3-fluorobenzyloxy)phenylamino...)Show SMILES ONC(=O)\C=C\c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C28H20ClFN4O4/c29-23-14-20(5-9-26(23)37-15-17-2-1-3-19(30)12-17)33-28-22-13-18(4-8-24(22)31-16-32-28)25-10-6-21(38-25)7-11-27(35)34-36/h1-14,16,36H,15H2,(H,34,35)(H,31,32,33)/b11-7+ | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
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| Article
PubMed
| n/a | n/a | 2.5 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Regensburg
Curated by ChEMBL
| Assay Description
Inhibition of EGFR by flash plate based radioactive enzyme assay |
J Med Chem 53: 8546-55 (2010)
Article DOI: 10.1021/jm100665z
BindingDB Entry DOI: 10.7270/Q2J38STX |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50332485
(CHEMBL1630112 | N-(2-aminophenyl)-5-(4-(3-chloro-4...)Show SMILES Nc1ccccc1NC(=O)c1ccc(s1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C32H23ClFN5O2S/c33-24-16-22(9-11-28(24)41-17-19-4-3-5-21(34)14-19)38-31-23-15-20(8-10-26(23)36-18-37-31)29-12-13-30(42-29)32(40)39-27-7-2-1-6-25(27)35/h1-16,18H,17,35H2,(H,39,40)(H,36,37,38) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
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GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 2.80 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Regensburg
Curated by ChEMBL
| Assay Description
Inhibition of EGFR by flash plate based radioactive enzyme assay |
J Med Chem 53: 8546-55 (2010)
Article DOI: 10.1021/jm100665z
BindingDB Entry DOI: 10.7270/Q2J38STX |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50332484
(CHEMBL1630111 | N-(2-aminophenyl)-5-(4-(3-chloro-4...)Show SMILES Nc1ccccc1NC(=O)c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C32H23ClFN5O3/c33-24-16-22(9-11-29(24)41-17-19-4-3-5-21(34)14-19)38-31-23-15-20(8-10-26(23)36-18-37-31)28-12-13-30(42-28)32(40)39-27-7-2-1-6-25(27)35/h1-16,18H,17,35H2,(H,39,40)(H,36,37,38) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
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| Article
PubMed
| n/a | n/a | 2.90 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Regensburg
Curated by ChEMBL
| Assay Description
Inhibition of EGFR by flash plate based radioactive enzyme assay |
J Med Chem 53: 8546-55 (2010)
Article DOI: 10.1021/jm100665z
BindingDB Entry DOI: 10.7270/Q2J38STX |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM5445
(CHEMBL554 | GW572016 | LAPATINIB DITOSYLATE | Lapa...)Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35) | PDB
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CHEMBL
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MCE
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PC cid
PC sid
PDB
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| DrugBank
MMDB
PDB
Article
PubMed
| n/a | n/a | 2.90 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Regensburg
Curated by ChEMBL
| Assay Description
Inhibition of EGFR by flash plate based radioactive enzyme assay |
J Med Chem 53: 8546-55 (2010)
Article DOI: 10.1021/jm100665z
BindingDB Entry DOI: 10.7270/Q2J38STX |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Receptor tyrosine-protein kinase erbB-2
(Homo sapiens (Human)) | BDBM50332493
(5-(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)qu...)Show SMILES ONC(=O)c1ccc(s1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C26H18ClFN4O3S/c27-20-12-18(5-7-22(20)35-13-15-2-1-3-17(28)10-15)31-25-19-11-16(4-6-21(19)29-14-30-25)23-8-9-24(36-23)26(33)32-34/h1-12,14,34H,13H2,(H,32,33)(H,29,30,31) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 3.5 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Regensburg
Curated by ChEMBL
| Assay Description
Inhibition of HER2 by flash plate based radioactive enzyme assay |
J Med Chem 53: 8546-55 (2010)
Article DOI: 10.1021/jm100665z
BindingDB Entry DOI: 10.7270/Q2J38STX |
More data for this
Ligand-Target Pair | |
Receptor tyrosine-protein kinase erbB-2
(Homo sapiens (Human)) | BDBM50332491
((E)-3-(5-(4-(3-chloro-4-(3-fluorobenzyloxy)phenyla...)Show SMILES ONC(=O)\C=C\c1ccc(s1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C28H20ClFN4O3S/c29-23-14-20(5-9-25(23)37-15-17-2-1-3-19(30)12-17)33-28-22-13-18(4-8-24(22)31-16-32-28)26-10-6-21(38-26)7-11-27(35)34-36/h1-14,16,36H,15H2,(H,34,35)(H,31,32,33)/b11-7+ | PDB
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 3.5 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Regensburg
Curated by ChEMBL
| Assay Description
Inhibition of HER2 by flash plate based radioactive enzyme assay |
J Med Chem 53: 8546-55 (2010)
Article DOI: 10.1021/jm100665z
BindingDB Entry DOI: 10.7270/Q2J38STX |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50332490
(5-(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)qu...)Show SMILES ONC(=O)c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C26H18ClFN4O4/c27-20-12-18(5-7-23(20)35-13-15-2-1-3-17(28)10-15)31-25-19-11-16(4-6-21(19)29-14-30-25)22-8-9-24(36-22)26(33)32-34/h1-12,14,34H,13H2,(H,32,33)(H,29,30,31) | PDB
MMDB
KEGG
UniProtKB/SwissProt
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antibodypedia
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 3.90 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Regensburg
Curated by ChEMBL
| Assay Description
Inhibition of EGFR by flash plate based radioactive enzyme assay |
J Med Chem 53: 8546-55 (2010)
Article DOI: 10.1021/jm100665z
BindingDB Entry DOI: 10.7270/Q2J38STX |
More data for this
Ligand-Target Pair | |
Receptor tyrosine-protein kinase erbB-2
(Homo sapiens (Human)) | BDBM50332483
(3-{5-[4-(3-Chloro-4-(3-fluorobenzyloxy)phenylamino...)Show SMILES ONC(=O)\C=C\c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C28H20ClFN4O4/c29-23-14-20(5-9-26(23)37-15-17-2-1-3-19(30)12-17)33-28-22-13-18(4-8-24(22)31-16-32-28)25-10-6-21(38-25)7-11-27(35)34-36/h1-14,16,36H,15H2,(H,34,35)(H,31,32,33)/b11-7+ | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 4.10 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Regensburg
Curated by ChEMBL
| Assay Description
Inhibition of HER2 by flash plate based radioactive enzyme assay |
J Med Chem 53: 8546-55 (2010)
Article DOI: 10.1021/jm100665z
BindingDB Entry DOI: 10.7270/Q2J38STX |
More data for this
Ligand-Target Pair | |
Receptor tyrosine-protein kinase erbB-2
(Homo sapiens (Human)) | BDBM5445
(CHEMBL554 | GW572016 | LAPATINIB DITOSYLATE | Lapa...)Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35) | PDB
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| Purchase
CHEMBL
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MCE
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PC cid
PC sid
PDB
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Patents
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| Article
PubMed
| n/a | n/a | 4.5 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Regensburg
Curated by ChEMBL
| Assay Description
Inhibition of HER2 by flash plate based radioactive enzyme assay |
J Med Chem 53: 8546-55 (2010)
Article DOI: 10.1021/jm100665z
BindingDB Entry DOI: 10.7270/Q2J38STX |
More data for this
Ligand-Target Pair | |
Receptor tyrosine-protein kinase erbB-2
(Homo sapiens (Human)) | BDBM50332489
(CHEMBL1630116 | N-(2-aminophenyl)-3-(4-(4-(3-chlor...)Show SMILES Nc1ccccc1NC(=O)CCc1ccc(cc1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C36H29ClFN5O2/c37-30-20-28(14-16-34(30)45-21-24-4-3-5-27(38)18-24)42-36-29-19-26(13-15-32(29)40-22-41-36)25-11-8-23(9-12-25)10-17-35(44)43-33-7-2-1-6-31(33)39/h1-9,11-16,18-20,22H,10,17,21,39H2,(H,43,44)(H,40,41,42) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
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| Article
PubMed
| n/a | n/a | 4.70 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Regensburg
Curated by ChEMBL
| Assay Description
Inhibition of HER2 by flash plate based radioactive enzyme assay |
J Med Chem 53: 8546-55 (2010)
Article DOI: 10.1021/jm100665z
BindingDB Entry DOI: 10.7270/Q2J38STX |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50332491
((E)-3-(5-(4-(3-chloro-4-(3-fluorobenzyloxy)phenyla...)Show SMILES ONC(=O)\C=C\c1ccc(s1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C28H20ClFN4O3S/c29-23-14-20(5-9-25(23)37-15-17-2-1-3-19(30)12-17)33-28-22-13-18(4-8-24(22)31-16-32-28)26-10-6-21(38-26)7-11-27(35)34-36/h1-14,16,36H,15H2,(H,34,35)(H,31,32,33)/b11-7+ | PDB
MMDB
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AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 4.80 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Regensburg
Curated by ChEMBL
| Assay Description
Inhibition of EGFR by flash plate based radioactive enzyme assay |
J Med Chem 53: 8546-55 (2010)
Article DOI: 10.1021/jm100665z
BindingDB Entry DOI: 10.7270/Q2J38STX |
More data for this
Ligand-Target Pair | |
Receptor tyrosine-protein kinase erbB-2
(Homo sapiens (Human)) | BDBM50332485
(CHEMBL1630112 | N-(2-aminophenyl)-5-(4-(3-chloro-4...)Show SMILES Nc1ccccc1NC(=O)c1ccc(s1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C32H23ClFN5O2S/c33-24-16-22(9-11-28(24)41-17-19-4-3-5-21(34)14-19)38-31-23-15-20(8-10-26(23)36-18-37-31)29-12-13-30(42-29)32(40)39-27-7-2-1-6-25(27)35/h1-16,18H,17,35H2,(H,39,40)(H,36,37,38) | PDB
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 4.90 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Regensburg
Curated by ChEMBL
| Assay Description
Inhibition of HER2 by flash plate based radioactive enzyme assay |
J Med Chem 53: 8546-55 (2010)
Article DOI: 10.1021/jm100665z
BindingDB Entry DOI: 10.7270/Q2J38STX |
More data for this
Ligand-Target Pair | |
Receptor tyrosine-protein kinase erbB-2
(Homo sapiens (Human)) | BDBM50332484
(CHEMBL1630111 | N-(2-aminophenyl)-5-(4-(3-chloro-4...)Show SMILES Nc1ccccc1NC(=O)c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C32H23ClFN5O3/c33-24-16-22(9-11-29(24)41-17-19-4-3-5-21(34)14-19)38-31-23-15-20(8-10-26(23)36-18-37-31)28-12-13-30(42-28)32(40)39-27-7-2-1-6-25(27)35/h1-16,18H,17,35H2,(H,39,40)(H,36,37,38) | PDB
MMDB
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| CHEMBL
PC cid
PC sid
UniChem
Patents
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| Article
PubMed
| n/a | n/a | 5.70 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Regensburg
Curated by ChEMBL
| Assay Description
Inhibition of HER2 by flash plate based radioactive enzyme assay |
J Med Chem 53: 8546-55 (2010)
Article DOI: 10.1021/jm100665z
BindingDB Entry DOI: 10.7270/Q2J38STX |
More data for this
Ligand-Target Pair | |
Receptor tyrosine-protein kinase erbB-2
(Homo sapiens (Human)) | BDBM50332486
(CHEMBL1630113 | N-(2-aminophenyl)-3-(5-(4-(3-chlor...)Show SMILES Nc1ccccc1NC(=O)\C=C\c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C34H25ClFN5O3/c35-27-18-24(9-13-32(27)43-19-21-4-3-5-23(36)16-21)40-34-26-17-22(8-12-29(26)38-20-39-34)31-14-10-25(44-31)11-15-33(42)41-30-7-2-1-6-28(30)37/h1-18,20H,19,37H2,(H,41,42)(H,38,39,40)/b15-11+ | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 8.70 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Regensburg
Curated by ChEMBL
| Assay Description
Inhibition of HER2 by flash plate based radioactive enzyme assay |
J Med Chem 53: 8546-55 (2010)
Article DOI: 10.1021/jm100665z
BindingDB Entry DOI: 10.7270/Q2J38STX |
More data for this
Ligand-Target Pair | |
Receptor tyrosine-protein kinase erbB-2
(Homo sapiens (Human)) | BDBM50332494
((E)-3-{3-[4-(3-Chloro-4-(3-fluorobenzyloxy)phenyla...)Show SMILES ONC(=O)\C=C\c1cccc(c1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C30H22ClFN4O3/c31-26-16-24(9-11-28(26)39-17-20-4-2-6-23(32)14-20)35-30-25-15-22(8-10-27(25)33-18-34-30)21-5-1-3-19(13-21)7-12-29(37)36-38/h1-16,18,38H,17H2,(H,36,37)(H,33,34,35)/b12-7+ | PDB
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UniProtKB/SwissProt
B.MOAD
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AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
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| Article
PubMed
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Regensburg
Curated by ChEMBL
| Assay Description
Inhibition of HER2 by flash plate based radioactive enzyme assay |
J Med Chem 53: 8546-55 (2010)
Article DOI: 10.1021/jm100665z
BindingDB Entry DOI: 10.7270/Q2J38STX |
More data for this
Ligand-Target Pair | |
Receptor tyrosine-protein kinase erbB-2
(Homo sapiens (Human)) | BDBM50332492
((E)-3-(4-(4-(3-chloro-4-(3-fluorobenzyloxy)phenyla...)Show SMILES ONC(=O)\C=C\c1ccc(cc1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C30H22ClFN4O3/c31-26-16-24(10-12-28(26)39-17-20-2-1-3-23(32)14-20)35-30-25-15-22(9-11-27(25)33-18-34-30)21-7-4-19(5-8-21)6-13-29(37)36-38/h1-16,18,38H,17H2,(H,36,37)(H,33,34,35)/b13-6+ | PDB
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| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Regensburg
Curated by ChEMBL
| Assay Description
Inhibition of HER2 by flash plate based radioactive enzyme assay |
J Med Chem 53: 8546-55 (2010)
Article DOI: 10.1021/jm100665z
BindingDB Entry DOI: 10.7270/Q2J38STX |
More data for this
Ligand-Target Pair | |
Receptor tyrosine-protein kinase erbB-2
(Homo sapiens (Human)) | BDBM50332487
((E)-N-(2-aminophenyl)-3-(3-(4-(3-chloro-4-(3-fluor...)Show SMILES Nc1ccccc1NC(=O)\C=C\c1cccc(c1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C36H27ClFN5O2/c37-30-20-28(13-15-34(30)45-21-24-6-4-8-27(38)18-24)42-36-29-19-26(12-14-32(29)40-22-41-36)25-7-3-5-23(17-25)11-16-35(44)43-33-10-2-1-9-31(33)39/h1-20,22H,21,39H2,(H,43,44)(H,40,41,42)/b16-11+ | PDB
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| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Regensburg
Curated by ChEMBL
| Assay Description
Inhibition of HER2 by flash plate based radioactive enzyme assay |
J Med Chem 53: 8546-55 (2010)
Article DOI: 10.1021/jm100665z
BindingDB Entry DOI: 10.7270/Q2J38STX |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50332489
(CHEMBL1630116 | N-(2-aminophenyl)-3-(4-(4-(3-chlor...)Show SMILES Nc1ccccc1NC(=O)CCc1ccc(cc1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C36H29ClFN5O2/c37-30-20-28(14-16-34(30)45-21-24-4-3-5-27(38)18-24)42-36-29-19-26(13-15-32(29)40-22-41-36)25-11-8-23(9-12-25)10-17-35(44)43-33-7-2-1-6-31(33)39/h1-9,11-16,18-20,22H,10,17,21,39H2,(H,43,44)(H,40,41,42) | PDB
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| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Regensburg
Curated by ChEMBL
| Assay Description
Inhibition of EGFR by flash plate based radioactive enzyme assay |
J Med Chem 53: 8546-55 (2010)
Article DOI: 10.1021/jm100665z
BindingDB Entry DOI: 10.7270/Q2J38STX |
More data for this
Ligand-Target Pair | |
Receptor tyrosine-protein kinase erbB-2
(Homo sapiens (Human)) | BDBM50332488
((E)-N-(2-aminophenyl)-3-(4-(4-(3-chloro-4-(3-fluor...)Show SMILES Nc1ccccc1NC(=O)\C=C\c1ccc(cc1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C36H27ClFN5O2/c37-30-20-28(14-16-34(30)45-21-24-4-3-5-27(38)18-24)42-36-29-19-26(13-15-32(29)40-22-41-36)25-11-8-23(9-12-25)10-17-35(44)43-33-7-2-1-6-31(33)39/h1-20,22H,21,39H2,(H,43,44)(H,40,41,42)/b17-10+ | PDB
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PubMed
| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Regensburg
Curated by ChEMBL
| Assay Description
Inhibition of HER2 by flash plate based radioactive enzyme assay |
J Med Chem 53: 8546-55 (2010)
Article DOI: 10.1021/jm100665z
BindingDB Entry DOI: 10.7270/Q2J38STX |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50332494
((E)-3-{3-[4-(3-Chloro-4-(3-fluorobenzyloxy)phenyla...)Show SMILES ONC(=O)\C=C\c1cccc(c1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C30H22ClFN4O3/c31-26-16-24(9-11-28(26)39-17-20-4-2-6-23(32)14-20)35-30-25-15-22(8-10-27(25)33-18-34-30)21-5-1-3-19(13-21)7-12-29(37)36-38/h1-16,18,38H,17H2,(H,36,37)(H,33,34,35)/b12-7+ | PDB
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PubMed
| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Regensburg
Curated by ChEMBL
| Assay Description
Inhibition of EGFR by flash plate based radioactive enzyme assay |
J Med Chem 53: 8546-55 (2010)
Article DOI: 10.1021/jm100665z
BindingDB Entry DOI: 10.7270/Q2J38STX |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50332492
((E)-3-(4-(4-(3-chloro-4-(3-fluorobenzyloxy)phenyla...)Show SMILES ONC(=O)\C=C\c1ccc(cc1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C30H22ClFN4O3/c31-26-16-24(10-12-28(26)39-17-20-2-1-3-23(32)14-20)35-30-25-15-22(9-11-27(25)33-18-34-30)21-7-4-19(5-8-21)6-13-29(37)36-38/h1-16,18,38H,17H2,(H,36,37)(H,33,34,35)/b13-6+ | PDB
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| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Regensburg
Curated by ChEMBL
| Assay Description
Inhibition of EGFR by flash plate based radioactive enzyme assay |
J Med Chem 53: 8546-55 (2010)
Article DOI: 10.1021/jm100665z
BindingDB Entry DOI: 10.7270/Q2J38STX |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50332494
((E)-3-{3-[4-(3-Chloro-4-(3-fluorobenzyloxy)phenyla...)Show SMILES ONC(=O)\C=C\c1cccc(c1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C30H22ClFN4O3/c31-26-16-24(9-11-28(26)39-17-20-4-2-6-23(32)14-20)35-30-25-15-22(8-10-27(25)33-18-34-30)21-5-1-3-19(13-21)7-12-29(37)36-38/h1-16,18,38H,17H2,(H,36,37)(H,33,34,35)/b12-7+ | PDB
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| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Regensburg
Curated by ChEMBL
| Assay Description
Inhibition of EGFR by flash plate based radioactive enzyme assay |
J Med Chem 53: 8546-55 (2010)
Article DOI: 10.1021/jm100665z
BindingDB Entry DOI: 10.7270/Q2J38STX |
More data for this
Ligand-Target Pair | |
Histone deacetylase 1
(Homo sapiens (Human)) | BDBM19149
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18) | PDB
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PDB
Article
PubMed
| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Regensburg
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant HDAC1 expressed in HEK293 cells |
J Med Chem 52: 2265-79 (2009)
Article DOI: 10.1021/jm800988r
BindingDB Entry DOI: 10.7270/Q2NS0TSP |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Histone deacetylase 1
(Homo sapiens (Human)) | BDBM19149
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18) | PDB
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PDB
Article
PubMed
| n/a | n/a | 21 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Regensburg
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant HDAC1 expressed in HEK293 cells |
J Med Chem 53: 8546-55 (2010)
Article DOI: 10.1021/jm100665z
BindingDB Entry DOI: 10.7270/Q2J38STX |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Histone deacetylase 6
(Homo sapiens (Human)) | BDBM19149
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18) | PDB
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Article
PubMed
| n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Regensburg
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant HDAC6 expressed in HEK293 cells |
J Med Chem 53: 8546-55 (2010)
Article DOI: 10.1021/jm100665z
BindingDB Entry DOI: 10.7270/Q2J38STX |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50332486
(CHEMBL1630113 | N-(2-aminophenyl)-3-(5-(4-(3-chlor...)Show SMILES Nc1ccccc1NC(=O)\C=C\c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C34H25ClFN5O3/c35-27-18-24(9-13-32(27)43-19-21-4-3-5-23(36)16-21)40-34-26-17-22(8-12-29(26)38-20-39-34)31-14-10-25(44-31)11-15-33(42)41-30-7-2-1-6-28(30)37/h1-18,20H,19,37H2,(H,41,42)(H,38,39,40)/b15-11+ | PDB
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| n/a | n/a | 26 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Regensburg
Curated by ChEMBL
| Assay Description
Inhibition of EGFR by flash plate based radioactive enzyme assay |
J Med Chem 53: 8546-55 (2010)
Article DOI: 10.1021/jm100665z
BindingDB Entry DOI: 10.7270/Q2J38STX |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50332488
((E)-N-(2-aminophenyl)-3-(4-(4-(3-chloro-4-(3-fluor...)Show SMILES Nc1ccccc1NC(=O)\C=C\c1ccc(cc1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C36H27ClFN5O2/c37-30-20-28(14-16-34(30)45-21-24-4-3-5-27(38)18-24)42-36-29-19-26(13-15-32(29)40-22-41-36)25-11-8-23(9-12-25)10-17-35(44)43-33-7-2-1-6-31(33)39/h1-20,22H,21,39H2,(H,43,44)(H,40,41,42)/b17-10+ | PDB
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PubMed
| n/a | n/a | 29 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Regensburg
Curated by ChEMBL
| Assay Description
Inhibition of EGFR by flash plate based radioactive enzyme assay |
J Med Chem 53: 8546-55 (2010)
Article DOI: 10.1021/jm100665z
BindingDB Entry DOI: 10.7270/Q2J38STX |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM5445
(CHEMBL554 | GW572016 | LAPATINIB DITOSYLATE | Lapa...)Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35) | PDB
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Article
PubMed
| n/a | n/a | <32 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Regensburg
Curated by ChEMBL
| Assay Description
Inhibition of EGF-induced EGFR phopshorylation in human CAL27 cells overexpressing EGFR after 16 hrs by Western blot |
J Med Chem 53: 8546-55 (2010)
Article DOI: 10.1021/jm100665z
BindingDB Entry DOI: 10.7270/Q2J38STX |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50332483
(3-{5-[4-(3-Chloro-4-(3-fluorobenzyloxy)phenylamino...)Show SMILES ONC(=O)\C=C\c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C28H20ClFN4O4/c29-23-14-20(5-9-26(23)37-15-17-2-1-3-19(30)12-17)33-28-22-13-18(4-8-24(22)31-16-32-28)25-10-6-21(38-25)7-11-27(35)34-36/h1-14,16,36H,15H2,(H,34,35)(H,31,32,33)/b11-7+ | PDB
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| n/a | n/a | <32 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Regensburg
Curated by ChEMBL
| Assay Description
Inhibition of EGFR by flash plate based radioactive enzyme assay |
J Med Chem 53: 8546-55 (2010)
Article DOI: 10.1021/jm100665z
BindingDB Entry DOI: 10.7270/Q2J38STX |
More data for this
Ligand-Target Pair | |
Histone deacetylase 1
(Homo sapiens (Human)) | BDBM50332494
((E)-3-{3-[4-(3-Chloro-4-(3-fluorobenzyloxy)phenyla...)Show SMILES ONC(=O)\C=C\c1cccc(c1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C30H22ClFN4O3/c31-26-16-24(9-11-28(26)39-17-20-4-2-6-23(32)14-20)35-30-25-15-22(8-10-27(25)33-18-34-30)21-5-1-3-19(13-21)7-12-29(37)36-38/h1-16,18,38H,17H2,(H,36,37)(H,33,34,35)/b12-7+ | PDB
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UniChem
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| Article
PubMed
| n/a | n/a | 35 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Regensburg
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant HDAC1 expressed in HEK293 cells |
J Med Chem 53: 8546-55 (2010)
Article DOI: 10.1021/jm100665z
BindingDB Entry DOI: 10.7270/Q2J38STX |
More data for this
Ligand-Target Pair | |
Histone deacetylase 6
(Homo sapiens (Human)) | BDBM50256928
((E)-N-hydroxy-3-(4-((4-methyl-3-(4-(pyridin-3-yl)p...)Show SMILES Cc1ccc(NCc2ccc(\C=C\C(=O)NO)cc2)cc1Nc1nccc(n1)-c1cccnc1 Show InChI InChI=1S/C26H24N6O2/c1-18-4-10-22(29-16-20-7-5-19(6-8-20)9-11-25(33)32-34)15-24(18)31-26-28-14-12-23(30-26)21-3-2-13-27-17-21/h2-15,17,29,34H,16H2,1H3,(H,32,33)(H,28,30,31)/b11-9+ | PDB
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| CHEMBL
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PC sid
UniChem
| Article
PubMed
| n/a | n/a | 36 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Regensburg
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant HDAC6 expressed in HEK293 cells |
J Med Chem 52: 2265-79 (2009)
Article DOI: 10.1021/jm800988r
BindingDB Entry DOI: 10.7270/Q2NS0TSP |
More data for this
Ligand-Target Pair | |
Histone deacetylase 3
(Homo sapiens (Human)) | BDBM19149
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18) | PDB
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Article
PubMed
| n/a | n/a | 37 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Regensburg
Curated by ChEMBL
| Assay Description
Inhibition of Flag tagged human recombinant HDAC3 expressed in Sf21 cells coexpressing SMRT DAD domain |
J Med Chem 53: 8546-55 (2010)
Article DOI: 10.1021/jm100665z
BindingDB Entry DOI: 10.7270/Q2J38STX |
More data for this
Ligand-Target Pair | |
Histone deacetylase 6
(Homo sapiens (Human)) | BDBM50257209
((E)-5-(3-(hydroxyamino)-3-oxoprop-1-enyl)-N-(4-met...)Show SMILES Cc1ccc(NC(=O)c2ccc(\C=C\C(=O)NO)s2)cc1Nc1ncc(s1)-c1cccnc1 Show InChI InChI=1S/C23H19N5O3S2/c1-14-4-5-16(26-22(30)19-8-6-17(32-19)7-9-21(29)28-31)11-18(14)27-23-25-13-20(33-23)15-3-2-10-24-12-15/h2-13,31H,1H3,(H,25,27)(H,26,30)(H,28,29)/b9-7+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 39 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Regensburg
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant HDAC6 expressed in HEK293 cells |
J Med Chem 52: 2265-79 (2009)
Article DOI: 10.1021/jm800988r
BindingDB Entry DOI: 10.7270/Q2NS0TSP |
More data for this
Ligand-Target Pair | |
Histone deacetylase 6
(Homo sapiens (Human)) | BDBM50257155
((E)-4-(3-(hydroxyamino)-3-oxoprop-1-enyl)-N-(4-met...)Show SMILES Cc1ccc(NC(=O)c2ccc(\C=C\C(=O)NO)cc2)cc1Nc1ncc(s1)-c1cccnc1 Show InChI InChI=1S/C25H21N5O3S/c1-16-4-10-20(28-24(32)18-8-5-17(6-9-18)7-11-23(31)30-33)13-21(16)29-25-27-15-22(34-25)19-3-2-12-26-14-19/h2-15,33H,1H3,(H,27,29)(H,28,32)(H,30,31)/b11-7+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 41 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Regensburg
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant HDAC6 expressed in HEK293 cells |
J Med Chem 52: 2265-79 (2009)
Article DOI: 10.1021/jm800988r
BindingDB Entry DOI: 10.7270/Q2NS0TSP |
More data for this
Ligand-Target Pair | |
Histone deacetylase 6
(Homo sapiens (Human)) | BDBM50257156
((E)-5-(3-(hydroxyamino)-3-oxoprop-1-enyl)-N-(3-(4-...)Show SMILES ONC(=O)\C=C\c1ccc(s1)C(=O)Nc1cccc(Nc2ncc(s2)-c2cccnc2)c1 Show InChI InChI=1S/C22H17N5O3S2/c28-20(27-30)9-7-17-6-8-18(31-17)21(29)25-15-4-1-5-16(11-15)26-22-24-13-19(32-22)14-3-2-10-23-12-14/h1-13,30H,(H,24,26)(H,25,29)(H,27,28)/b9-7+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 45 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Regensburg
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant HDAC6 expressed in HEK293 cells |
J Med Chem 52: 2265-79 (2009)
Article DOI: 10.1021/jm800988r
BindingDB Entry DOI: 10.7270/Q2NS0TSP |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50332487
((E)-N-(2-aminophenyl)-3-(3-(4-(3-chloro-4-(3-fluor...)Show SMILES Nc1ccccc1NC(=O)\C=C\c1cccc(c1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C36H27ClFN5O2/c37-30-20-28(13-15-34(30)45-21-24-6-4-8-27(38)18-24)42-36-29-19-26(12-14-32(29)40-22-41-36)25-7-3-5-23(17-25)11-16-35(44)43-33-10-2-1-9-31(33)39/h1-20,22H,21,39H2,(H,43,44)(H,40,41,42)/b16-11+ | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 49 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Regensburg
Curated by ChEMBL
| Assay Description
Inhibition of EGFR by flash plate based radioactive enzyme assay |
J Med Chem 53: 8546-55 (2010)
Article DOI: 10.1021/jm100665z
BindingDB Entry DOI: 10.7270/Q2J38STX |
More data for this
Ligand-Target Pair | |
Histone deacetylase 6
(Homo sapiens (Human)) | BDBM50332493
(5-(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)qu...)Show SMILES ONC(=O)c1ccc(s1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C26H18ClFN4O3S/c27-20-12-18(5-7-22(20)35-13-15-2-1-3-17(28)10-15)31-25-19-11-16(4-6-21(19)29-14-30-25)23-8-9-24(36-23)26(33)32-34/h1-12,14,34H,13H2,(H,32,33)(H,29,30,31) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 50 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Regensburg
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant HDAC6 expressed in HEK293 cells |
J Med Chem 53: 8546-55 (2010)
Article DOI: 10.1021/jm100665z
BindingDB Entry DOI: 10.7270/Q2J38STX |
More data for this
Ligand-Target Pair | |
Histone deacetylase 6
(Homo sapiens (Human)) | BDBM19149
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
Article
PubMed
| n/a | n/a | 52 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Regensburg
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant HDAC6 expressed in HEK293 cells |
J Med Chem 52: 2265-79 (2009)
Article DOI: 10.1021/jm800988r
BindingDB Entry DOI: 10.7270/Q2NS0TSP |
More data for this
Ligand-Target Pair | |
Histone deacetylase 6
(Homo sapiens (Human)) | BDBM50257154
((E)-4-(3-(hydroxyamino)-3-oxoprop-1-enyl)-N-(3-(4-...)Show SMILES ONC(=O)\C=C\c1ccc(cc1)C(=O)Nc1cccc(Nc2ncc(s2)-c2cccnc2)c1 Show InChI InChI=1S/C24H19N5O3S/c30-22(29-32)11-8-16-6-9-17(10-7-16)23(31)27-19-4-1-5-20(13-19)28-24-26-15-21(33-24)18-3-2-12-25-14-18/h1-15,32H,(H,26,28)(H,27,31)(H,29,30)/b11-8+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 55 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Regensburg
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant HDAC6 expressed in HEK293 cells |
J Med Chem 52: 2265-79 (2009)
Article DOI: 10.1021/jm800988r
BindingDB Entry DOI: 10.7270/Q2NS0TSP |
More data for this
Ligand-Target Pair | |
Histone deacetylase 3
(Homo sapiens (Human)) | BDBM50332494
((E)-3-{3-[4-(3-Chloro-4-(3-fluorobenzyloxy)phenyla...)Show SMILES ONC(=O)\C=C\c1cccc(c1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C30H22ClFN4O3/c31-26-16-24(9-11-28(26)39-17-20-4-2-6-23(32)14-20)35-30-25-15-22(8-10-27(25)33-18-34-30)21-5-1-3-19(13-21)7-12-29(37)36-38/h1-16,18,38H,17H2,(H,36,37)(H,33,34,35)/b12-7+ | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 66 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Regensburg
Curated by ChEMBL
| Assay Description
Inhibition of Flag tagged human recombinant HDAC3 expressed in Sf21 cells coexpressing SMRT DAD domain |
J Med Chem 53: 8546-55 (2010)
Article DOI: 10.1021/jm100665z
BindingDB Entry DOI: 10.7270/Q2J38STX |
More data for this
Ligand-Target Pair | |
Histone deacetylase 1
(Homo sapiens (Human)) | BDBM50256928
((E)-N-hydroxy-3-(4-((4-methyl-3-(4-(pyridin-3-yl)p...)Show SMILES Cc1ccc(NCc2ccc(\C=C\C(=O)NO)cc2)cc1Nc1nccc(n1)-c1cccnc1 Show InChI InChI=1S/C26H24N6O2/c1-18-4-10-22(29-16-20-7-5-19(6-8-20)9-11-25(33)32-34)15-24(18)31-26-28-14-12-23(30-26)21-3-2-13-27-17-21/h2-15,17,29,34H,16H2,1H3,(H,32,33)(H,28,30,31)/b11-9+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 77 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Regensburg
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant HDAC1 expressed in HEK293 cells |
J Med Chem 52: 2265-79 (2009)
Article DOI: 10.1021/jm800988r
BindingDB Entry DOI: 10.7270/Q2NS0TSP |
More data for this
Ligand-Target Pair | |
Histone deacetylase 1
(Homo sapiens (Human)) | BDBM50257155
((E)-4-(3-(hydroxyamino)-3-oxoprop-1-enyl)-N-(4-met...)Show SMILES Cc1ccc(NC(=O)c2ccc(\C=C\C(=O)NO)cc2)cc1Nc1ncc(s1)-c1cccnc1 Show InChI InChI=1S/C25H21N5O3S/c1-16-4-10-20(28-24(32)18-8-5-17(6-9-18)7-11-23(31)30-33)13-21(16)29-25-27-15-22(34-25)19-3-2-12-26-14-19/h2-15,33H,1H3,(H,27,29)(H,28,32)(H,30,31)/b11-7+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 80 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Regensburg
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant HDAC1 expressed in HEK293 cells |
J Med Chem 52: 2265-79 (2009)
Article DOI: 10.1021/jm800988r
BindingDB Entry DOI: 10.7270/Q2NS0TSP |
More data for this
Ligand-Target Pair | |
Histone deacetylase 1
(Homo sapiens (Human)) | BDBM50256975
((4-(2-aminophenylcarbamoyl)benzylamino)methyl nico...)Show InChI InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)16-9-7-15(8-10-16)12-24-14-28-21(27)17-4-3-11-23-13-17/h1-11,13,24H,12,14,22H2,(H,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
| n/a | n/a | 82 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Regensburg
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant HDAC1 expressed in HEK293 cells |
J Med Chem 53: 8546-55 (2010)
Article DOI: 10.1021/jm100665z
BindingDB Entry DOI: 10.7270/Q2J38STX |
More data for this
Ligand-Target Pair | |
Histone deacetylase 6
(Homo sapiens (Human)) | BDBM50332494
((E)-3-{3-[4-(3-Chloro-4-(3-fluorobenzyloxy)phenyla...)Show SMILES ONC(=O)\C=C\c1cccc(c1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C30H22ClFN4O3/c31-26-16-24(9-11-28(26)39-17-20-4-2-6-23(32)14-20)35-30-25-15-22(8-10-27(25)33-18-34-30)21-5-1-3-19(13-21)7-12-29(37)36-38/h1-16,18,38H,17H2,(H,36,37)(H,33,34,35)/b12-7+ | 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
| n/a | n/a | 86 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Regensburg
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant HDAC6 expressed in HEK293 cells |
J Med Chem 53: 8546-55 (2010)
Article DOI: 10.1021/jm100665z
BindingDB Entry DOI: 10.7270/Q2J38STX |
More data for this
Ligand-Target Pair | |
Histone deacetylase 6
(Homo sapiens (Human)) | BDBM50257153
(CHEMBL521652 | N1-hydroxy-N4-(4-methyl-3-(4-(pyrid...)Show SMILES Cc1ccc(NC(=O)c2ccc(cc2)C(=O)NO)cc1Nc1ncc(s1)-c1cccnc1 Show InChI InChI=1S/C23H19N5O3S/c1-14-4-9-18(26-21(29)15-5-7-16(8-6-15)22(30)28-31)11-19(14)27-23-25-13-20(32-23)17-3-2-10-24-12-17/h2-13,31H,1H3,(H,25,27)(H,26,29)(H,28,30) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 89 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Regensburg
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant HDAC6 expressed in HEK293 cells |
J Med Chem 52: 2265-79 (2009)
Article DOI: 10.1021/jm800988r
BindingDB Entry DOI: 10.7270/Q2NS0TSP |
More data for this
Ligand-Target Pair | |
Histone deacetylase 6
(Homo sapiens (Human)) | BDBM50257118
(CHEMBL475051 | N1-hydroxy-N4-(3-(4-(pyridin-3-yl)t...)Show SMILES ONC(=O)c1ccc(cc1)C(=O)Nc1cccc(Nc2ncc(s2)-c2cccnc2)c1 Show InChI InChI=1S/C22H17N5O3S/c28-20(14-6-8-15(9-7-14)21(29)27-30)25-17-4-1-5-18(11-17)26-22-24-13-19(31-22)16-3-2-10-23-12-16/h1-13,30H,(H,24,26)(H,25,28)(H,27,29) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 91 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Regensburg
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant HDAC6 expressed in HEK293 cells |
J Med Chem 52: 2265-79 (2009)
Article DOI: 10.1021/jm800988r
BindingDB Entry DOI: 10.7270/Q2NS0TSP |
More data for this
Ligand-Target Pair | |
Histone deacetylase 1
(Homo sapiens (Human)) | BDBM50257154
((E)-4-(3-(hydroxyamino)-3-oxoprop-1-enyl)-N-(3-(4-...)Show SMILES ONC(=O)\C=C\c1ccc(cc1)C(=O)Nc1cccc(Nc2ncc(s2)-c2cccnc2)c1 Show InChI InChI=1S/C24H19N5O3S/c30-22(29-32)11-8-16-6-9-17(10-7-16)23(31)27-19-4-1-5-20(13-19)28-24-26-15-21(33-24)18-3-2-12-25-14-18/h1-15,32H,(H,26,28)(H,27,31)(H,29,30)/b11-8+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 100 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Regensburg
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant HDAC1 expressed in HEK293 cells |
J Med Chem 52: 2265-79 (2009)
Article DOI: 10.1021/jm800988r
BindingDB Entry DOI: 10.7270/Q2NS0TSP |
More data for this
Ligand-Target Pair | |
Histone deacetylase 1
(Homo sapiens (Human)) | BDBM50257209
((E)-5-(3-(hydroxyamino)-3-oxoprop-1-enyl)-N-(4-met...)Show SMILES Cc1ccc(NC(=O)c2ccc(\C=C\C(=O)NO)s2)cc1Nc1ncc(s1)-c1cccnc1 Show InChI InChI=1S/C23H19N5O3S2/c1-14-4-5-16(26-22(30)19-8-6-17(32-19)7-9-21(29)28-31)11-18(14)27-23-25-13-20(33-23)15-3-2-10-24-12-15/h2-13,31H,1H3,(H,25,27)(H,26,30)(H,28,29)/b9-7+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 120 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Regensburg
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant HDAC1 expressed in HEK293 cells |
J Med Chem 52: 2265-79 (2009)
Article DOI: 10.1021/jm800988r
BindingDB Entry DOI: 10.7270/Q2NS0TSP |
More data for this
Ligand-Target Pair | |
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