Found 282 hits with Last Name = 'gallinari' and Initial = 'p' 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 |
Histone deacetylase 3
(Homo sapiens (Human)) | BDBM19428
((2E)-N-hydroxy-3-(4-{[(2-hydroxyethyl)[2-(1H-indol...)Show SMILES OCCN(CCc1c[nH]c2ccccc12)Cc1ccc(\C=C\C(=O)NO)cc1 Show InChI InChI=1S/C22H25N3O3/c26-14-13-25(12-11-19-15-23-21-4-2-1-3-20(19)21)16-18-7-5-17(6-8-18)9-10-22(27)24-28/h1-10,15,23,26,28H,11-14,16H2,(H,24,27)/b10-9+ | PDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
Istituto di Ricerche di Biologia Molecolare
Curated by ChEMBL
| Assay Description Inhibition of flag-tagged HDAC3 |
Proc Natl Acad Sci USA 104: 17335-40 (2007)
Article DOI: 10.1073/pnas.0706487104 BindingDB Entry DOI: 10.7270/Q2C82B5X |
More data for this Ligand-Target Pair | |
Histone deacetylase 1
(Homo sapiens (Human)) | BDBM50195108
((S)-N8-hydroxy-2-(2-(5-methoxy-2-methyl-1H-indol-3...)Show SMILES COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)NO)C(=O)NCCc3c([nH]c4ccccc34)-c3ccccc3)c2c1 Show InChI InChI=1S/C36H41N5O5/c1-23-28(29-21-25(46-2)17-18-31(29)38-23)22-34(43)39-32(15-7-4-8-16-33(42)41-45)36(44)37-20-19-27-26-13-9-10-14-30(26)40-35(27)24-11-5-3-6-12-24/h3,5-6,9-14,17-18,21,32,38,40,45H,4,7-8,15-16,19-20,22H2,1-2H3,(H,37,44)(H,39,43)(H,41,42)/t32-/m0/s1 | 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 | 0.800 | n/a | n/a | n/a | n/a | n/a | n/a |
IRBM/Merck Research Laboratories
Curated by ChEMBL
| Assay Description Inhibition of HDAC1 (mean IC50) |
Bioorg Med Chem Lett 16: 5948-52 (2006)
Article DOI: 10.1016/j.bmcl.2006.09.002 BindingDB Entry DOI: 10.7270/Q2RN38PD |
More data for this Ligand-Target Pair | |
Histone deacetylase 4
(Homo sapiens (Human)) | BDBM19428
((2E)-N-hydroxy-3-(4-{[(2-hydroxyethyl)[2-(1H-indol...)Show SMILES OCCN(CCc1c[nH]c2ccccc12)Cc1ccc(\C=C\C(=O)NO)cc1 Show InChI InChI=1S/C22H25N3O3/c26-14-13-25(12-11-19-15-23-21-4-2-1-3-20(19)21)16-18-7-5-17(6-8-18)9-10-22(27)24-28/h1-10,15,23,26,28H,11-14,16H2,(H,24,27)/b10-9+ | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Istituto di Ricerche di Biologia Molecolare
Curated by ChEMBL
| Assay Description Inhibition of flag-tagged HDAC4 by Biomol assay |
Proc Natl Acad Sci USA 104: 17335-40 (2007)
Article DOI: 10.1073/pnas.0706487104 BindingDB Entry DOI: 10.7270/Q2C82B5X |
More data for this Ligand-Target Pair | |
Histone deacetylase 4
(Homo sapiens (Human)) | BDBM50238632
((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]2CCCCN2C1=O |r| Show InChI InChI=1S/C34H49N5O6/c1-5-22(3)30-34(44)38-19-13-12-18-29(38)33(43)35-26(16-9-7-8-14-24(40)6-2)31(41)36-27(32(42)37-30)20-23-21-39(45-4)28-17-11-10-15-25(23)28/h10-11,15,17,21-22,26-27,29-30H,5-9,12-14,16,18-20H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/t22-,26-,27-,29+,30-/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Istituto di Ricerche di Biologia Molecolare
Curated by ChEMBL
| Assay Description Inhibition of flag-tagged HDAC4 |
Proc Natl Acad Sci USA 104: 17335-40 (2007)
Article DOI: 10.1073/pnas.0706487104 BindingDB Entry DOI: 10.7270/Q2C82B5X |
More data for this Ligand-Target Pair | |
Histone deacetylase 4
(Homo sapiens (Human)) | BDBM19428
((2E)-N-hydroxy-3-(4-{[(2-hydroxyethyl)[2-(1H-indol...)Show SMILES OCCN(CCc1c[nH]c2ccccc12)Cc1ccc(\C=C\C(=O)NO)cc1 Show InChI InChI=1S/C22H25N3O3/c26-14-13-25(12-11-19-15-23-21-4-2-1-3-20(19)21)16-18-7-5-17(6-8-18)9-10-22(27)24-28/h1-10,15,23,26,28H,11-14,16H2,(H,24,27)/b10-9+ | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 1.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Istituto di Ricerche di Biologia Molecolare
Curated by ChEMBL
| Assay Description Inhibition of flag-tagged HDAC4 |
Proc Natl Acad Sci USA 104: 17335-40 (2007)
Article DOI: 10.1073/pnas.0706487104 BindingDB Entry DOI: 10.7270/Q2C82B5X |
More data for this Ligand-Target Pair | |
Histone deacetylase 4
(Homo sapiens (Human)) | BDBM50238632
((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]2CCCCN2C1=O |r| Show InChI InChI=1S/C34H49N5O6/c1-5-22(3)30-34(44)38-19-13-12-18-29(38)33(43)35-26(16-9-7-8-14-24(40)6-2)31(41)36-27(32(42)37-30)20-23-21-39(45-4)28-17-11-10-15-25(23)28/h10-11,15,17,21-22,26-27,29-30H,5-9,12-14,16,18-20H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/t22-,26-,27-,29+,30-/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 1.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Istituto di Ricerche di Biologia Molecolare
Curated by ChEMBL
| Assay Description Inhibition of flag-tagged HDAC4 by Biomol assay |
Proc Natl Acad Sci USA 104: 17335-40 (2007)
Article DOI: 10.1073/pnas.0706487104 BindingDB Entry DOI: 10.7270/Q2C82B5X |
More data for this Ligand-Target Pair | |
Estrogen receptor beta
(Homo sapiens (Human)) | BDBM17292
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H] Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem
Patents
Similars
| PDB Article PubMed
| n/a | n/a | 1.40 | n/a | n/a | n/a | n/a | n/a | n/a |
IRBM (Merck Research Laboratories Rome)
Curated by ChEMBL
| Assay Description Binding affinity to human ER beta |
J Med Chem 49: 5404-7 (2006)
Article DOI: 10.1021/jm060516e BindingDB Entry DOI: 10.7270/Q2DB81GH |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Estrogen receptor
(Homo sapiens (Human)) | BDBM17292
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H] Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem
Patents
Similars
| PDB Article PubMed
| n/a | n/a | 1.60 | n/a | n/a | n/a | n/a | n/a | n/a |
IRBM (Merck Research Laboratories Rome)
Curated by ChEMBL
| Assay Description Binding affinity to human ER alpha |
J Med Chem 49: 5404-7 (2006)
Article DOI: 10.1021/jm060516e BindingDB Entry DOI: 10.7270/Q2DB81GH |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Histone deacetylase 3
(Homo sapiens (Human)) | BDBM50195108
((S)-N8-hydroxy-2-(2-(5-methoxy-2-methyl-1H-indol-3...)Show SMILES COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)NO)C(=O)NCCc3c([nH]c4ccccc34)-c3ccccc3)c2c1 Show InChI InChI=1S/C36H41N5O5/c1-23-28(29-21-25(46-2)17-18-31(29)38-23)22-34(43)39-32(15-7-4-8-16-33(42)41-45)36(44)37-20-19-27-26-13-9-10-14-30(26)40-35(27)24-11-5-3-6-12-24/h3,5-6,9-14,17-18,21,32,38,40,45H,4,7-8,15-16,19-20,22H2,1-2H3,(H,37,44)(H,39,43)(H,41,42)/t32-/m0/s1 | 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 | 1.60 | n/a | n/a | n/a | n/a | n/a | n/a |
IRBM/Merck Research Laboratories
Curated by ChEMBL
| Assay Description Inhibition of HDAC3 (mean IC50) |
Bioorg Med Chem Lett 16: 5948-52 (2006)
Article DOI: 10.1016/j.bmcl.2006.09.002 BindingDB Entry DOI: 10.7270/Q2RN38PD |
More data for this Ligand-Target Pair | |
Histone deacetylase 4
(Homo sapiens (Human)) | BDBM50238632
((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]2CCCCN2C1=O |r| Show InChI InChI=1S/C34H49N5O6/c1-5-22(3)30-34(44)38-19-13-12-18-29(38)33(43)35-26(16-9-7-8-14-24(40)6-2)31(41)36-27(32(42)37-30)20-23-21-39(45-4)28-17-11-10-15-25(23)28/h10-11,15,17,21-22,26-27,29-30H,5-9,12-14,16,18-20H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/t22-,26-,27-,29+,30-/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 2.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Istituto di Ricerche di Biologia Molecolare
Curated by ChEMBL
| Assay Description Inhibition of flag-tagged HDAC4 by pull-down assay |
Proc Natl Acad Sci USA 104: 17335-40 (2007)
Article DOI: 10.1073/pnas.0706487104 BindingDB Entry DOI: 10.7270/Q2C82B5X |
More data for this Ligand-Target Pair | |
Histone deacetylase 4
(Homo sapiens (Human)) | BDBM19428
((2E)-N-hydroxy-3-(4-{[(2-hydroxyethyl)[2-(1H-indol...)Show SMILES OCCN(CCc1c[nH]c2ccccc12)Cc1ccc(\C=C\C(=O)NO)cc1 Show InChI InChI=1S/C22H25N3O3/c26-14-13-25(12-11-19-15-23-21-4-2-1-3-20(19)21)16-18-7-5-17(6-8-18)9-10-22(27)24-28/h1-10,15,23,26,28H,11-14,16H2,(H,24,27)/b10-9+ | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 2.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Istituto di Ricerche di Biologia Molecolare
Curated by ChEMBL
| Assay Description Inhibition of HDAC4 catalytic domain expressed in HEK293 cells by Biomol assay |
Proc Natl Acad Sci USA 104: 17335-40 (2007)
Article DOI: 10.1073/pnas.0706487104 BindingDB Entry DOI: 10.7270/Q2C82B5X |
More data for this Ligand-Target Pair | |
Histone deacetylase 3
(Homo sapiens (Human)) | BDBM50238632
((6S,9S,12S,14aR)-6-((S)-sec-Butyl)-9-(1-methoxy-1H...)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]2CCCCN2C1=O |r| Show InChI InChI=1S/C34H49N5O6/c1-5-22(3)30-34(44)38-19-13-12-18-29(38)33(43)35-26(16-9-7-8-14-24(40)6-2)31(41)36-27(32(42)37-30)20-23-21-39(45-4)28-17-11-10-15-25(23)28/h10-11,15,17,21-22,26-27,29-30H,5-9,12-14,16,18-20H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/t22-,26-,27-,29+,30-/m0/s1 | PDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 2.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Istituto di Ricerche di Biologia Molecolare
Curated by ChEMBL
| Assay Description Inhibition of flag-tagged HDAC3 |
Proc Natl Acad Sci USA 104: 17335-40 (2007)
Article DOI: 10.1073/pnas.0706487104 BindingDB Entry DOI: 10.7270/Q2C82B5X |
More data for this Ligand-Target Pair | |
Histone deacetylase 1
(Homo sapiens (Human)) | BDBM19428
((2E)-N-hydroxy-3-(4-{[(2-hydroxyethyl)[2-(1H-indol...)Show SMILES OCCN(CCc1c[nH]c2ccccc12)Cc1ccc(\C=C\C(=O)NO)cc1 Show InChI InChI=1S/C22H25N3O3/c26-14-13-25(12-11-19-15-23-21-4-2-1-3-20(19)21)16-18-7-5-17(6-8-18)9-10-22(27)24-28/h1-10,15,23,26,28H,11-14,16H2,(H,24,27)/b10-9+ | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 2.60 | n/a | n/a | n/a | n/a | 8.0 | 37 |
IRBM/Merck
| Assay Description The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc... |
Bioorg Med Chem Lett 18: 1814-9 (2008)
Article DOI: 10.1016/j.bmcl.2008.02.025 BindingDB Entry DOI: 10.7270/Q2RJ4GSK |
More data for this Ligand-Target Pair | |
Histone deacetylase 4
(Homo sapiens (Human)) | BDBM19428
((2E)-N-hydroxy-3-(4-{[(2-hydroxyethyl)[2-(1H-indol...)Show SMILES OCCN(CCc1c[nH]c2ccccc12)Cc1ccc(\C=C\C(=O)NO)cc1 Show InChI InChI=1S/C22H25N3O3/c26-14-13-25(12-11-19-15-23-21-4-2-1-3-20(19)21)16-18-7-5-17(6-8-18)9-10-22(27)24-28/h1-10,15,23,26,28H,11-14,16H2,(H,24,27)/b10-9+ | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Istituto di Ricerche di Biologia Molecolare
Curated by ChEMBL
| Assay Description Inhibition of flag-tagged HDAC4 expressed in HEK293 cells by Biomol assay |
Proc Natl Acad Sci USA 104: 17335-40 (2007)
Article DOI: 10.1073/pnas.0706487104 BindingDB Entry DOI: 10.7270/Q2C82B5X |
More data for this Ligand-Target Pair | |
Histone deacetylase 3
(Homo sapiens (Human)) | BDBM19428
((2E)-N-hydroxy-3-(4-{[(2-hydroxyethyl)[2-(1H-indol...)Show SMILES OCCN(CCc1c[nH]c2ccccc12)Cc1ccc(\C=C\C(=O)NO)cc1 Show InChI InChI=1S/C22H25N3O3/c26-14-13-25(12-11-19-15-23-21-4-2-1-3-20(19)21)16-18-7-5-17(6-8-18)9-10-22(27)24-28/h1-10,15,23,26,28H,11-14,16H2,(H,24,27)/b10-9+ | PDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 3.60 | n/a | n/a | n/a | n/a | 8.0 | 37 |
IRBM/Merck
| Assay Description The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc... |
Bioorg Med Chem Lett 18: 1814-9 (2008)
Article DOI: 10.1016/j.bmcl.2008.02.025 BindingDB Entry DOI: 10.7270/Q2RJ4GSK |
More data for this Ligand-Target Pair | |
Histone deacetylase 2
(Homo sapiens (Human)) | BDBM50195108
((S)-N8-hydroxy-2-(2-(5-methoxy-2-methyl-1H-indol-3...)Show SMILES COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)NO)C(=O)NCCc3c([nH]c4ccccc34)-c3ccccc3)c2c1 Show InChI InChI=1S/C36H41N5O5/c1-23-28(29-21-25(46-2)17-18-31(29)38-23)22-34(43)39-32(15-7-4-8-16-33(42)41-45)36(44)37-20-19-27-26-13-9-10-14-30(26)40-35(27)24-11-5-3-6-12-24/h3,5-6,9-14,17-18,21,32,38,40,45H,4,7-8,15-16,19-20,22H2,1-2H3,(H,37,44)(H,39,43)(H,41,42)/t32-/m0/s1 | 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 | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
IRBM/Merck Research Laboratories
Curated by ChEMBL
| Assay Description Inhibition of HDAC2 (mean IC50) |
Bioorg Med Chem Lett 16: 5948-52 (2006)
Article DOI: 10.1016/j.bmcl.2006.09.002 BindingDB Entry DOI: 10.7270/Q2RN38PD |
More data for this Ligand-Target Pair | |
Smoothened homolog
(Homo sapiens (Human)) | BDBM50349262
(CHEMBL1807225 | CHEMBL1813106)Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1cccnc1-c1cccc(Cl)c1 |r| Show InChI InChI=1S/C27H24ClN5O3/c28-19-9-4-8-18(14-19)24-21(10-5-11-29-24)30-26(35)31-12-13-32-23(16-31)25(34)33(27(32)36)22-15-20(22)17-6-2-1-3-7-17/h1-11,14,20,22,34H,12-13,15-16H2,(H,30,35)/t20-,22+/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum |
Bioorg Med Chem Lett 21: 4429-35 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ |
More data for this Ligand-Target Pair | |
Histone deacetylase 4
(Homo sapiens (Human)) | BDBM19428
((2E)-N-hydroxy-3-(4-{[(2-hydroxyethyl)[2-(1H-indol...)Show SMILES OCCN(CCc1c[nH]c2ccccc12)Cc1ccc(\C=C\C(=O)NO)cc1 Show InChI InChI=1S/C22H25N3O3/c26-14-13-25(12-11-19-15-23-21-4-2-1-3-20(19)21)16-18-7-5-17(6-8-18)9-10-22(27)24-28/h1-10,15,23,26,28H,11-14,16H2,(H,24,27)/b10-9+ | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Istituto di Ricerche di Biologia Molecolare
Curated by ChEMBL
| Assay Description Inhibition of flag-tagged HDAC4 by pull-down assay |
Proc Natl Acad Sci USA 104: 17335-40 (2007)
Article DOI: 10.1073/pnas.0706487104 BindingDB Entry DOI: 10.7270/Q2C82B5X |
More data for this Ligand-Target Pair | |
Histone deacetylase 4 [653-1084,H976Y]
(Homo sapiens (Human)) | BDBM19428
((2E)-N-hydroxy-3-(4-{[(2-hydroxyethyl)[2-(1H-indol...)Show SMILES OCCN(CCc1c[nH]c2ccccc12)Cc1ccc(\C=C\C(=O)NO)cc1 Show InChI InChI=1S/C22H25N3O3/c26-14-13-25(12-11-19-15-23-21-4-2-1-3-20(19)21)16-18-7-5-17(6-8-18)9-10-22(27)24-28/h1-10,15,23,26,28H,11-14,16H2,(H,24,27)/b10-9+ | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
| Purchase
CHEMBL MCE PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 4.40 | n/a | n/a | n/a | n/a | 7.5 | 37 |
IRBM/Merck
| Assay Description The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc... |
Bioorg Med Chem Lett 18: 1814-9 (2008)
Article DOI: 10.1016/j.bmcl.2008.02.025 BindingDB Entry DOI: 10.7270/Q2RJ4GSK |
More data for this Ligand-Target Pair | |
Smoothened homolog
(Homo sapiens (Human)) | BDBM50350335
(CHEMBL1813107)Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1cccnc1-c1cccc(c1)C#N |r| Show InChI InChI=1S/C28H24N6O3/c29-16-18-6-4-9-20(14-18)25-22(10-5-11-30-25)31-27(36)32-12-13-33-24(17-32)26(35)34(28(33)37)23-15-21(23)19-7-2-1-3-8-19/h1-11,14,21,23,35H,12-13,15,17H2,(H,31,36)/t21-,23+/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene ... |
Bioorg Med Chem Lett 21: 4429-35 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ |
More data for this Ligand-Target Pair | |
Smoothened homolog
(Homo sapiens (Human)) | BDBM50349262
(CHEMBL1807225 | CHEMBL1813106)Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1cccnc1-c1cccc(Cl)c1 |r| Show InChI InChI=1S/C27H24ClN5O3/c28-19-9-4-8-18(14-19)24-21(10-5-11-29-24)30-26(35)31-12-13-32-23(16-31)25(34)33(27(32)36)22-15-20(22)17-6-2-1-3-7-17/h1-11,14,20,22,34H,12-13,15-16H2,(H,30,35)/t20-,22+/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene ... |
Bioorg Med Chem Lett 21: 4429-35 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ |
More data for this Ligand-Target Pair | |
Smoothened homolog
(Homo sapiens (Human)) | BDBM50350339
(CHEMBL1813111)Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1ccnn1-c1cccc(F)c1 |r| Show InChI InChI=1S/C25H23FN6O3/c26-17-7-4-8-18(13-17)32-22(9-10-27-32)28-24(34)29-11-12-30-21(15-29)23(33)31(25(30)35)20-14-19(20)16-5-2-1-3-6-16/h1-10,13,19-20,33H,11-12,14-15H2,(H,28,34)/t19-,20+/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene ... |
Bioorg Med Chem Lett 21: 4429-35 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ |
More data for this Ligand-Target Pair | |
Smoothened homolog
(Homo sapiens (Human)) | BDBM50350339
(CHEMBL1813111)Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1ccnn1-c1cccc(F)c1 |r| Show InChI InChI=1S/C25H23FN6O3/c26-17-7-4-8-18(13-17)32-22(9-10-27-32)28-24(34)29-11-12-30-21(15-29)23(33)31(25(30)35)20-14-19(20)16-5-2-1-3-6-16/h1-10,13,19-20,33H,11-12,14-15H2,(H,28,34)/t19-,20+/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum |
Bioorg Med Chem Lett 21: 4429-35 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ |
More data for this Ligand-Target Pair | |
Smoothened homolog
(Homo sapiens (Human)) | BDBM50350338
(CHEMBL1813110)Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1ccnn1-c1cccc(Cl)c1 |r| Show InChI InChI=1S/C25H23ClN6O3/c26-17-7-4-8-18(13-17)32-22(9-10-27-32)28-24(34)29-11-12-30-21(15-29)23(33)31(25(30)35)20-14-19(20)16-5-2-1-3-6-16/h1-10,13,19-20,33H,11-12,14-15H2,(H,28,34)/t19-,20+/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene ... |
Bioorg Med Chem Lett 21: 4429-35 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ |
More data for this Ligand-Target Pair | |
Histone deacetylase 6
(Homo sapiens (Human)) | BDBM19428
((2E)-N-hydroxy-3-(4-{[(2-hydroxyethyl)[2-(1H-indol...)Show SMILES OCCN(CCc1c[nH]c2ccccc12)Cc1ccc(\C=C\C(=O)NO)cc1 Show InChI InChI=1S/C22H25N3O3/c26-14-13-25(12-11-19-15-23-21-4-2-1-3-20(19)21)16-18-7-5-17(6-8-18)9-10-22(27)24-28/h1-10,15,23,26,28H,11-14,16H2,(H,24,27)/b10-9+ | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 8.30 | n/a | n/a | n/a | n/a | n/a | 25 |
IRBM/Merck
| Assay Description The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc... |
Bioorg Med Chem Lett 18: 1814-9 (2008)
Article DOI: 10.1016/j.bmcl.2008.02.025 BindingDB Entry DOI: 10.7270/Q2RJ4GSK |
More data for this Ligand-Target Pair | |
Smoothened homolog
(Homo sapiens (Human)) | BDBM50350339
(CHEMBL1813111)Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1ccnn1-c1cccc(F)c1 |r| Show InChI InChI=1S/C25H23FN6O3/c26-17-7-4-8-18(13-17)32-22(9-10-27-32)28-24(34)29-11-12-30-21(15-29)23(33)31(25(30)35)20-14-19(20)16-5-2-1-3-6-16/h1-10,13,19-20,33H,11-12,14-15H2,(H,28,34)/t19-,20+/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 20% normal human serum |
Bioorg Med Chem Lett 21: 4429-35 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ |
More data for this Ligand-Target Pair | |
Histone deacetylase 3
(Homo sapiens (Human)) | BDBM25142
((3S,6S,9S,15aR)-9-[(2R)-butan-2-yl]-6-[(1-methoxy-...)Show SMILES CCC(C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]2CCCCN2C1=O |r| Show InChI InChI=1S/C34H49N5O6/c1-5-22(3)30-34(44)38-19-13-12-18-29(38)33(43)35-26(16-9-7-8-14-24(40)6-2)31(41)36-27(32(42)37-30)20-23-21-39(45-4)28-17-11-10-15-25(23)28/h10-11,15,17,21-22,26-27,29-30H,5-9,12-14,16,18-20H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/t22?,26-,27-,29+,30-/m0/s1 | PDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 9.70 | n/a | n/a | n/a | n/a | 8.0 | 37 |
IRBM/Merck
| Assay Description The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc... |
Bioorg Med Chem Lett 18: 1814-9 (2008)
Article DOI: 10.1016/j.bmcl.2008.02.025 BindingDB Entry DOI: 10.7270/Q2RJ4GSK |
More data for this Ligand-Target Pair | |
Histone deacetylase 3
(Homo sapiens (Human)) | BDBM25152
(CHEMBL112446 | N-methyl-2-oxo-N'-(3-phenylphenyl)n...)Show SMILES CNC(=O)C(=O)CCCCCCC(=O)Nc1cccc(c1)-c1ccccc1 Show InChI InChI=1S/C22H26N2O3/c1-23-22(27)20(25)14-7-2-3-8-15-21(26)24-19-13-9-12-18(16-19)17-10-5-4-6-11-17/h4-6,9-13,16H,2-3,7-8,14-15H2,1H3,(H,23,27)(H,24,26) | PDB
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 | 10 | n/a | n/a | n/a | n/a | 8.0 | 37 |
IRBM/Merck
| Assay Description The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc... |
Bioorg Med Chem Lett 18: 1814-9 (2008)
Article DOI: 10.1016/j.bmcl.2008.02.025 BindingDB Entry DOI: 10.7270/Q2RJ4GSK |
More data for this Ligand-Target Pair | |
Histone deacetylase 1
(Homo sapiens (Human)) | BDBM25152
(CHEMBL112446 | N-methyl-2-oxo-N'-(3-phenylphenyl)n...)Show SMILES CNC(=O)C(=O)CCCCCCC(=O)Nc1cccc(c1)-c1ccccc1 Show InChI InChI=1S/C22H26N2O3/c1-23-22(27)20(25)14-7-2-3-8-15-21(26)24-19-13-9-12-18(16-19)17-10-5-4-6-11-17/h4-6,9-13,16H,2-3,7-8,14-15H2,1H3,(H,23,27)(H,24,26) | 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 | 12 | n/a | n/a | n/a | n/a | 8.0 | 37 |
IRBM/Merck
| Assay Description The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc... |
Bioorg Med Chem Lett 18: 1814-9 (2008)
Article DOI: 10.1016/j.bmcl.2008.02.025 BindingDB Entry DOI: 10.7270/Q2RJ4GSK |
More data for this Ligand-Target Pair | |
Smoothened homolog
(Homo sapiens (Human)) | BDBM50349259
(CHEMBL1807222 | CHEMBL1813105)Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1cccnc1-c1ccccc1 |r| Show InChI InChI=1S/C27H25N5O3/c33-25-23-17-30(26(34)29-21-12-7-13-28-24(21)19-10-5-2-6-11-19)14-15-31(23)27(35)32(25)22-16-20(22)18-8-3-1-4-9-18/h1-13,20,22,33H,14-17H2,(H,29,34)/t20-,22+/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 20% normal human serum |
Bioorg Med Chem Lett 21: 4429-35 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ |
More data for this Ligand-Target Pair | |
Smoothened homolog
(Homo sapiens (Human)) | BDBM50349259
(CHEMBL1807222 | CHEMBL1813105)Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1cccnc1-c1ccccc1 |r| Show InChI InChI=1S/C27H25N5O3/c33-25-23-17-30(26(34)29-21-12-7-13-28-24(21)19-10-5-2-6-11-19)14-15-31(23)27(35)32(25)22-16-20(22)18-8-3-1-4-9-18/h1-13,20,22,33H,14-17H2,(H,29,34)/t20-,22+/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum |
Bioorg Med Chem Lett 21: 4429-35 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ |
More data for this Ligand-Target Pair | |
Smoothened homolog
(Homo sapiens (Human)) | BDBM50350342
(CHEMBL1813114)Show SMILES C[C@@]12CN(CCN1C(=O)N([C@H]1C[C@@H]1c1ccccc1)C2=O)C(=O)Nc1ccnn1-c1ccccc1 |r| Show InChI InChI=1S/C26H26N6O3/c1-26-17-29(24(34)28-22-12-13-27-32(22)19-10-6-3-7-11-19)14-15-30(26)25(35)31(23(26)33)21-16-20(21)18-8-4-2-5-9-18/h2-13,20-21H,14-17H2,1H3,(H,28,34)/t20-,21+,26+/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum |
Bioorg Med Chem Lett 21: 4429-35 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ |
More data for this Ligand-Target Pair | |
Histone deacetylase 6
(Homo sapiens (Human)) | BDBM25144
((2S)-2-[(1-methylpiperidin-2-yl)formamido]-8-oxo-N...)Show SMILES CN1CCCCC1C(=O)N[C@@H](CCCCCC(C)=O)C(=O)Nc1nc(cs1)-c1ccccc1 |r| Show InChI InChI=1S/C25H34N4O3S/c1-18(30)11-5-3-8-14-20(26-24(32)22-15-9-10-16-29(22)2)23(31)28-25-27-21(17-33-25)19-12-6-4-7-13-19/h4,6-7,12-13,17,20,22H,3,5,8-11,14-16H2,1-2H3,(H,26,32)(H,27,28,31)/t20-,22?/m0/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
| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
IRBM/Merck Research Laboratories
Curated by ChEMBL
| Assay Description Inhibition of HDAC6 (mean IC50) |
Bioorg Med Chem Lett 16: 5948-52 (2006)
Article DOI: 10.1016/j.bmcl.2006.09.002 BindingDB Entry DOI: 10.7270/Q2RN38PD |
More data for this Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50194081
(9a-benzyl-7-hydroxy-4-methyl-1,2,9,9a-tetrahydro-3...)Show SMILES CC1=C2c3ccc(O)cc3CC2(Cc2ccccc2)CCC1=O |c:1| Show InChI InChI=1S/C21H20O2/c1-14-19(23)9-10-21(12-15-5-3-2-4-6-15)13-16-11-17(22)7-8-18(16)20(14)21/h2-8,11,22H,9-10,12-13H2,1H3 | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
IRBM (Merck Research Laboratories Rome)
Curated by ChEMBL
| Assay Description Binding affinity to ERalpha L384M/M421G mutant |
J Med Chem 49: 5404-7 (2006)
Article DOI: 10.1021/jm060516e BindingDB Entry DOI: 10.7270/Q2DB81GH |
More data for this Ligand-Target Pair | |
Histone deacetylase 3
(Homo sapiens (Human)) | BDBM25144
((2S)-2-[(1-methylpiperidin-2-yl)formamido]-8-oxo-N...)Show SMILES CN1CCCCC1C(=O)N[C@@H](CCCCCC(C)=O)C(=O)Nc1nc(cs1)-c1ccccc1 |r| Show InChI InChI=1S/C25H34N4O3S/c1-18(30)11-5-3-8-14-20(26-24(32)22-15-9-10-16-29(22)2)23(31)28-25-27-21(17-33-25)19-12-6-4-7-13-19/h4,6-7,12-13,17,20,22H,3,5,8-11,14-16H2,1-2H3,(H,26,32)(H,27,28,31)/t20-,22?/m0/s1 | PDB
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 | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
IRBM/Merck Research Laboratories
Curated by ChEMBL
| Assay Description Inhibition of HDAC3 (mean IC50) |
Bioorg Med Chem Lett 16: 5948-52 (2006)
Article DOI: 10.1016/j.bmcl.2006.09.002 BindingDB Entry DOI: 10.7270/Q2RN38PD |
More data for this Ligand-Target Pair | |
Histone deacetylase 6
(Homo sapiens (Human)) | BDBM25150
((2E)-N-hydroxy-3-[3-(phenylsulfamoyl)phenyl]prop-2...)Show InChI InChI=1S/C15H14N2O4S/c18-15(16-19)10-9-12-5-4-8-14(11-12)22(20,21)17-13-6-2-1-3-7-13/h1-11,17,19H,(H,16,18)/b10-9+ | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
MCE PC cid PC sid PDB UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | 25 |
IRBM/Merck
| Assay Description The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc... |
Bioorg Med Chem Lett 18: 1814-9 (2008)
Article DOI: 10.1016/j.bmcl.2008.02.025 BindingDB Entry DOI: 10.7270/Q2RJ4GSK |
More data for this Ligand-Target Pair | |
Smoothened homolog
(Homo sapiens (Human)) | BDBM50349262
(CHEMBL1807225 | CHEMBL1813106)Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1cccnc1-c1cccc(Cl)c1 |r| Show InChI InChI=1S/C27H24ClN5O3/c28-19-9-4-8-18(14-19)24-21(10-5-11-29-24)30-26(35)31-12-13-32-23(16-31)25(34)33(27(32)36)22-15-20(22)17-6-2-1-3-7-17/h1-11,14,20,22,34H,12-13,15-16H2,(H,30,35)/t20-,22+/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 20% normal human serum |
Bioorg Med Chem Lett 21: 4429-35 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ |
More data for this Ligand-Target Pair | |
Smoothened homolog
(Homo sapiens (Human)) | BDBM50349268
(CHEMBL1807231 | CHEMBL1813109)Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1ccnn1-c1ccccc1 |r| Show InChI InChI=1S/C25H24N6O3/c32-23-21-16-28(24(33)27-22-11-12-26-31(22)18-9-5-2-6-10-18)13-14-29(21)25(34)30(23)20-15-19(20)17-7-3-1-4-8-17/h1-12,19-20,32H,13-16H2,(H,27,33)/t19-,20+/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum |
Bioorg Med Chem Lett 21: 4429-35 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ |
More data for this Ligand-Target Pair | |
Smoothened homolog
(Homo sapiens (Human)) | BDBM50350335
(CHEMBL1813107)Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1cccnc1-c1cccc(c1)C#N |r| Show InChI InChI=1S/C28H24N6O3/c29-16-18-6-4-9-20(14-18)25-22(10-5-11-30-25)31-27(36)32-12-13-33-24(17-32)26(35)34(28(33)37)23-15-21(23)19-7-2-1-3-8-19/h1-11,14,21,23,35H,12-13,15,17H2,(H,31,36)/t21-,23+/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 16 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum |
Bioorg Med Chem Lett 21: 4429-35 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ |
More data for this Ligand-Target Pair | |
Smoothened homolog
(Homo sapiens (Human)) | BDBM50350342
(CHEMBL1813114)Show SMILES C[C@@]12CN(CCN1C(=O)N([C@H]1C[C@@H]1c1ccccc1)C2=O)C(=O)Nc1ccnn1-c1ccccc1 |r| Show InChI InChI=1S/C26H26N6O3/c1-26-17-29(24(34)28-22-12-13-27-32(22)19-10-6-3-7-11-19)14-15-30(26)25(35)31(23(26)33)21-16-20(21)18-8-4-2-5-9-18/h2-13,20-21H,14-17H2,1H3,(H,28,34)/t20-,21+,26+/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 17 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene ... |
Bioorg Med Chem Lett 21: 4429-35 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ |
More data for this Ligand-Target Pair | |
Histone deacetylase 1
(Homo sapiens (Human)) | BDBM50195119
((S)-N-(biphenyl-3-yl)-2-(2-(5-methoxy-2-methyl-1H-...)Show SMILES COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(C)=O)C(=O)Nc3cccc(c3)-c3ccccc3)c2c1 Show InChI InChI=1S/C33H37N3O4/c1-22(37)11-6-4-9-16-31(33(39)35-26-15-10-14-25(19-26)24-12-7-5-8-13-24)36-32(38)21-28-23(2)34-30-18-17-27(40-3)20-29(28)30/h5,7-8,10,12-15,17-20,31,34H,4,6,9,11,16,21H2,1-3H3,(H,35,39)(H,36,38)/t31-/m0/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
| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
IRBM/Merck Research Laboratories
Curated by ChEMBL
| Assay Description Inhibition of HDAC1 (mean IC50) |
Bioorg Med Chem Lett 16: 5948-52 (2006)
Article DOI: 10.1016/j.bmcl.2006.09.002 BindingDB Entry DOI: 10.7270/Q2RN38PD |
More data for this Ligand-Target Pair | |
Histone deacetylase 1
(Homo sapiens (Human)) | BDBM25150
((2E)-N-hydroxy-3-[3-(phenylsulfamoyl)phenyl]prop-2...)Show InChI InChI=1S/C15H14N2O4S/c18-15(16-19)10-9-12-5-4-8-14(11-12)22(20,21)17-13-6-2-1-3-7-13/h1-11,17,19H,(H,16,18)/b10-9+ | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
MCE PC cid PC sid PDB UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 18 | n/a | n/a | n/a | n/a | 8.0 | 37 |
IRBM/Merck
| Assay Description The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc... |
Bioorg Med Chem Lett 18: 1814-9 (2008)
Article DOI: 10.1016/j.bmcl.2008.02.025 BindingDB Entry DOI: 10.7270/Q2RJ4GSK |
More data for this Ligand-Target Pair | |
Smoothened homolog
(Homo sapiens (Human)) | BDBM50349268
(CHEMBL1807231 | CHEMBL1813109)Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1ccnn1-c1ccccc1 |r| Show InChI InChI=1S/C25H24N6O3/c32-23-21-16-28(24(33)27-22-11-12-26-31(22)18-9-5-2-6-10-18)13-14-29(21)25(34)30(23)20-15-19(20)17-7-3-1-4-8-17/h1-12,19-20,32H,13-16H2,(H,27,33)/t19-,20+/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 20% normal human serum |
Bioorg Med Chem Lett 21: 4429-35 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ |
More data for this Ligand-Target Pair | |
Smoothened homolog
(Homo sapiens (Human)) | BDBM50350338
(CHEMBL1813110)Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1ccnn1-c1cccc(Cl)c1 |r| Show InChI InChI=1S/C25H23ClN6O3/c26-17-7-4-8-18(13-17)32-22(9-10-27-32)28-24(34)29-11-12-30-21(15-29)23(33)31(25(30)35)20-14-19(20)16-5-2-1-3-6-16/h1-10,13,19-20,33H,11-12,14-15H2,(H,28,34)/t19-,20+/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum |
Bioorg Med Chem Lett 21: 4429-35 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ |
More data for this Ligand-Target Pair | |
Smoothened homolog
(Homo sapiens (Human)) | BDBM50349268
(CHEMBL1807231 | CHEMBL1813109)Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1ccnn1-c1ccccc1 |r| Show InChI InChI=1S/C25H24N6O3/c32-23-21-16-28(24(33)27-22-11-12-26-31(22)18-9-5-2-6-10-18)13-14-29(21)25(34)30(23)20-15-19(20)17-7-3-1-4-8-17/h1-12,19-20,32H,13-16H2,(H,27,33)/t19-,20+/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene ... |
Bioorg Med Chem Lett 21: 4429-35 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ |
More data for this Ligand-Target Pair | |
Smoothened homolog
(Homo sapiens (Human)) | BDBM50350341
(CHEMBL1813113)Show SMILES C[C@@]12CN(CCN1C(=O)N([C@H]1C[C@@H]1c1ccccc1)C2=O)C(=O)Nc1ccccc1-c1ccccc1 |r| Show InChI InChI=1S/C29H28N4O3/c1-29-19-31(27(35)30-24-15-9-8-14-22(24)20-10-4-2-5-11-20)16-17-32(29)28(36)33(26(29)34)25-18-23(25)21-12-6-3-7-13-21/h2-15,23,25H,16-19H2,1H3,(H,30,35)/t23-,25+,29+/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 19 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum |
Bioorg Med Chem Lett 21: 4429-35 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ |
More data for this Ligand-Target Pair | |
Smoothened homolog
(Homo sapiens (Human)) | BDBM50349266
(CHEMBL1807229 | CHEMBL1813108)Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1cccnc1-c1ccsc1 |r| Show InChI InChI=1S/C25H23N5O3S/c31-23-21-14-28(24(32)27-19-7-4-9-26-22(19)17-8-12-34-15-17)10-11-29(21)25(33)30(23)20-13-18(20)16-5-2-1-3-6-16/h1-9,12,15,18,20,31H,10-11,13-14H2,(H,27,32)/t18-,20+/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 21 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum |
Bioorg Med Chem Lett 21: 4429-35 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ |
More data for this Ligand-Target Pair | |
Smoothened homolog
(Homo sapiens (Human)) | BDBM50349282
(CHEMBL1808284 | CHEMBL1813096)Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1ccccc1-c1ccccc1 |r| Show InChI InChI=1S/C28H26N4O3/c33-26-25-18-30(27(34)29-23-14-8-7-13-21(23)19-9-3-1-4-10-19)15-16-31(25)28(35)32(26)24-17-22(24)20-11-5-2-6-12-20/h1-14,22,24,33H,15-18H2,(H,29,34)/t22-,24+/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 21 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum |
Bioorg Med Chem Lett 21: 4429-35 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ |
More data for this Ligand-Target Pair | |
Smoothened homolog
(Homo sapiens (Human)) | BDBM50350342
(CHEMBL1813114)Show SMILES C[C@@]12CN(CCN1C(=O)N([C@H]1C[C@@H]1c1ccccc1)C2=O)C(=O)Nc1ccnn1-c1ccccc1 |r| Show InChI InChI=1S/C26H26N6O3/c1-26-17-29(24(34)28-22-12-13-27-32(22)19-10-6-3-7-11-19)14-15-30(26)25(35)31(23(26)33)21-16-20(21)18-8-4-2-5-9-18/h2-13,20-21H,14-17H2,1H3,(H,28,34)/t20-,21+,26+/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 22 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 20% normal human serum |
Bioorg Med Chem Lett 21: 4429-35 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ |
More data for this Ligand-Target Pair | |
Smoothened homolog
(Homo sapiens (Human)) | BDBM50350335
(CHEMBL1813107)Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1cccnc1-c1cccc(c1)C#N |r| Show InChI InChI=1S/C28H24N6O3/c29-16-18-6-4-9-20(14-18)25-22(10-5-11-30-25)31-27(36)32-12-13-33-24(17-32)26(35)34(28(33)37)23-15-21(23)19-7-2-1-3-8-19/h1-11,14,21,23,35H,12-13,15,17H2,(H,31,36)/t21-,23+/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 22 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Rome
Curated by ChEMBL
| Assay Description Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 20% normal human serum |
Bioorg Med Chem Lett 21: 4429-35 (2011)
Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ |
More data for this Ligand-Target Pair | |