Found 302 hits with Last Name = 'dykstra' and Initial = 'kd' Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kJ/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50031501
(CHEMBL3342773)Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(Cl)ccc2[nH]1 |r,wU:6.9,wD:3.2,(37.68,-12.65,;37.68,-11.11,;39.02,-10.34,;36.35,-10.33,;36.35,-8.79,;35.02,-8.01,;33.69,-8.77,;33.68,-10.32,;35.01,-11.09,;32.35,-8,;31.02,-8.77,;31.02,-10.31,;29.69,-11.08,;28.36,-10.31,;28.35,-8.78,;29.68,-8,;27.02,-11.08,;25.69,-10.32,;24.36,-11.09,;24.36,-12.64,;25.69,-13.41,;27.03,-12.63,;23.02,-13.4,;21.62,-12.77,;20.59,-13.92,;19.05,-13.92,;18.29,-15.25,;16.75,-15.25,;19.06,-16.58,;20.59,-16.57,;21.35,-15.25,;22.86,-14.93,)| Show InChI InChI=1S/C24H27ClN4O3/c25-17-4-7-20-21(13-17)28-23(27-20)16-3-8-22(26-14-16)29-11-9-19(10-12-29)32-18-5-1-15(2-6-18)24(30)31/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,27,28)(H,30,31)/t15-,18- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 3.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human A2A receptor |
ACS Med Chem Lett 5: 1082-7 (2014)
Article DOI: 10.1021/ml5003426
BindingDB Entry DOI: 10.7270/Q2WQ05CX |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50031501
(CHEMBL3342773)Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(Cl)ccc2[nH]1 |r,wU:6.9,wD:3.2,(37.68,-12.65,;37.68,-11.11,;39.02,-10.34,;36.35,-10.33,;36.35,-8.79,;35.02,-8.01,;33.69,-8.77,;33.68,-10.32,;35.01,-11.09,;32.35,-8,;31.02,-8.77,;31.02,-10.31,;29.69,-11.08,;28.36,-10.31,;28.35,-8.78,;29.68,-8,;27.02,-11.08,;25.69,-10.32,;24.36,-11.09,;24.36,-12.64,;25.69,-13.41,;27.03,-12.63,;23.02,-13.4,;21.62,-12.77,;20.59,-13.92,;19.05,-13.92,;18.29,-15.25,;16.75,-15.25,;19.06,-16.58,;20.59,-16.57,;21.35,-15.25,;22.86,-14.93,)| Show InChI InChI=1S/C24H27ClN4O3/c25-17-4-7-20-21(13-17)28-23(27-20)16-3-8-22(26-14-16)29-11-9-19(10-12-29)32-18-5-1-15(2-6-18)24(30)31/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,27,28)(H,30,31)/t15-,18- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of radiolabeled MK499 from human ERG |
ACS Med Chem Lett 5: 1082-7 (2014)
Article DOI: 10.1021/ml5003426
BindingDB Entry DOI: 10.7270/Q2WQ05CX |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50031503
(CHEMBL3342775)Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(ccc2[nH]1)C(F)(F)F |r,wU:6.9,wD:3.2,(29.05,-9.85,;29.05,-8.31,;30.39,-7.55,;27.72,-7.54,;27.72,-6,;26.39,-5.22,;25.06,-5.98,;25.06,-7.53,;26.38,-8.3,;23.73,-5.21,;22.39,-5.98,;22.39,-7.52,;21.07,-8.29,;19.73,-7.52,;19.72,-5.98,;21.06,-5.21,;18.4,-8.29,;17.06,-7.53,;15.73,-8.3,;15.73,-9.84,;17.06,-10.61,;18.4,-9.84,;14.4,-10.61,;12.99,-9.98,;11.96,-11.13,;10.43,-11.13,;9.66,-12.46,;10.44,-13.79,;11.97,-13.78,;12.73,-12.46,;14.23,-12.14,;8.12,-12.46,;7.35,-11.13,;7.35,-13.79,;6.58,-12.45,)| Show InChI InChI=1S/C25H27F3N4O3/c26-25(27,28)17-4-7-20-21(13-17)31-23(30-20)16-3-8-22(29-14-16)32-11-9-19(10-12-32)35-18-5-1-15(2-6-18)24(33)34/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,30,31)(H,33,34)/t15-,18- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human A2A receptor |
ACS Med Chem Lett 5: 1082-7 (2014)
Article DOI: 10.1021/ml5003426
BindingDB Entry DOI: 10.7270/Q2WQ05CX |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50031502
(CHEMBL3342774)Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(ccc2[nH]1)C(F)(F)F |r,wU:6.9,3.2,(22.37,-7.8,;22.37,-6.26,;23.71,-5.5,;21.04,-5.48,;21.04,-3.94,;19.71,-3.16,;18.38,-3.93,;18.37,-5.48,;19.7,-6.25,;17.05,-3.16,;15.71,-3.93,;15.71,-5.47,;14.38,-6.24,;13.05,-5.47,;13.04,-3.93,;14.38,-3.16,;11.71,-6.24,;10.38,-5.47,;9.05,-6.25,;9.05,-7.79,;10.38,-8.56,;11.72,-7.79,;7.71,-8.55,;6.31,-7.93,;5.28,-9.07,;3.75,-9.07,;2.98,-10.4,;3.76,-11.73,;5.28,-11.73,;6.05,-10.4,;7.55,-10.08,;1.44,-10.4,;.67,-9.07,;.67,-11.74,;-.1,-10.4,)| Show InChI InChI=1S/C25H27F3N4O3/c26-25(27,28)17-4-7-20-21(13-17)31-23(30-20)16-3-8-22(29-14-16)32-11-9-19(10-12-32)35-18-5-1-15(2-6-18)24(33)34/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,30,31)(H,33,34)/t15-,18+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 7.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of radiolabeled MK499 from human ERG |
ACS Med Chem Lett 5: 1082-7 (2014)
Article DOI: 10.1021/ml5003426
BindingDB Entry DOI: 10.7270/Q2WQ05CX |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50031502
(CHEMBL3342774)Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(ccc2[nH]1)C(F)(F)F |r,wU:6.9,3.2,(22.37,-7.8,;22.37,-6.26,;23.71,-5.5,;21.04,-5.48,;21.04,-3.94,;19.71,-3.16,;18.38,-3.93,;18.37,-5.48,;19.7,-6.25,;17.05,-3.16,;15.71,-3.93,;15.71,-5.47,;14.38,-6.24,;13.05,-5.47,;13.04,-3.93,;14.38,-3.16,;11.71,-6.24,;10.38,-5.47,;9.05,-6.25,;9.05,-7.79,;10.38,-8.56,;11.72,-7.79,;7.71,-8.55,;6.31,-7.93,;5.28,-9.07,;3.75,-9.07,;2.98,-10.4,;3.76,-11.73,;5.28,-11.73,;6.05,-10.4,;7.55,-10.08,;1.44,-10.4,;.67,-9.07,;.67,-11.74,;-.1,-10.4,)| Show InChI InChI=1S/C25H27F3N4O3/c26-25(27,28)17-4-7-20-21(13-17)31-23(30-20)16-3-8-22(29-14-16)32-11-9-19(10-12-32)35-18-5-1-15(2-6-18)24(33)34/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,30,31)(H,33,34)/t15-,18+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 8.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human A2A receptor |
ACS Med Chem Lett 5: 1082-7 (2014)
Article DOI: 10.1021/ml5003426
BindingDB Entry DOI: 10.7270/Q2WQ05CX |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50031505
(CHEMBL3342771)Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(F)ccc2[nH]1 |r,wU:6.9,wD:3.2,(37.68,-12.65,;37.68,-11.11,;39.02,-10.34,;36.35,-10.33,;36.35,-8.79,;35.02,-8.01,;33.69,-8.77,;33.68,-10.32,;35.01,-11.09,;32.35,-8,;31.02,-8.77,;31.02,-10.31,;29.69,-11.08,;28.36,-10.31,;28.35,-8.78,;29.68,-8,;27.02,-11.08,;25.69,-10.32,;24.36,-11.09,;24.36,-12.64,;25.69,-13.41,;27.03,-12.63,;23.02,-13.4,;21.62,-12.77,;20.59,-13.92,;19.05,-13.92,;18.29,-15.25,;16.75,-15.25,;19.06,-16.58,;20.59,-16.57,;21.35,-15.25,;22.86,-14.93,)| Show InChI InChI=1S/C24H27FN4O3/c25-17-4-7-20-21(13-17)28-23(27-20)16-3-8-22(26-14-16)29-11-9-19(10-12-29)32-18-5-1-15(2-6-18)24(30)31/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,27,28)(H,30,31)/t15-,18- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 9.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human A2A receptor |
ACS Med Chem Lett 5: 1082-7 (2014)
Article DOI: 10.1021/ml5003426
BindingDB Entry DOI: 10.7270/Q2WQ05CX |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50031503
(CHEMBL3342775)Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(ccc2[nH]1)C(F)(F)F |r,wU:6.9,wD:3.2,(29.05,-9.85,;29.05,-8.31,;30.39,-7.55,;27.72,-7.54,;27.72,-6,;26.39,-5.22,;25.06,-5.98,;25.06,-7.53,;26.38,-8.3,;23.73,-5.21,;22.39,-5.98,;22.39,-7.52,;21.07,-8.29,;19.73,-7.52,;19.72,-5.98,;21.06,-5.21,;18.4,-8.29,;17.06,-7.53,;15.73,-8.3,;15.73,-9.84,;17.06,-10.61,;18.4,-9.84,;14.4,-10.61,;12.99,-9.98,;11.96,-11.13,;10.43,-11.13,;9.66,-12.46,;10.44,-13.79,;11.97,-13.78,;12.73,-12.46,;14.23,-12.14,;8.12,-12.46,;7.35,-11.13,;7.35,-13.79,;6.58,-12.45,)| Show InChI InChI=1S/C25H27F3N4O3/c26-25(27,28)17-4-7-20-21(13-17)31-23(30-20)16-3-8-22(29-14-16)32-11-9-19(10-12-32)35-18-5-1-15(2-6-18)24(33)34/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,30,31)(H,33,34)/t15-,18- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of radiolabeled MK499 from human ERG |
ACS Med Chem Lett 5: 1082-7 (2014)
Article DOI: 10.1021/ml5003426
BindingDB Entry DOI: 10.7270/Q2WQ05CX |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50031504
(CHEMBL3342770)Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(F)ccc2[nH]1 |r,wU:6.9,3.2,(22.66,-7.8,;22.66,-6.26,;24,-5.5,;21.33,-5.48,;21.33,-3.94,;20,-3.16,;18.67,-3.93,;18.66,-5.48,;19.99,-6.25,;17.33,-3.16,;16,-3.93,;16,-5.47,;14.67,-6.24,;13.34,-5.47,;13.33,-3.93,;14.66,-3.16,;12,-6.24,;10.67,-5.47,;9.34,-6.25,;9.34,-7.79,;10.67,-8.56,;12.01,-7.79,;8,-8.55,;6.6,-7.93,;5.57,-9.07,;4.04,-9.07,;3.27,-10.4,;1.73,-10.4,;4.04,-11.73,;5.57,-11.73,;6.33,-10.4,;7.84,-10.08,)| Show InChI InChI=1S/C24H27FN4O3/c25-17-4-7-20-21(13-17)28-23(27-20)16-3-8-22(26-14-16)29-11-9-19(10-12-29)32-18-5-1-15(2-6-18)24(30)31/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,27,28)(H,30,31)/t15-,18+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity to human A2A receptor |
ACS Med Chem Lett 5: 1082-7 (2014)
Article DOI: 10.1021/ml5003426
BindingDB Entry DOI: 10.7270/Q2WQ05CX |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50031504
(CHEMBL3342770)Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(F)ccc2[nH]1 |r,wU:6.9,3.2,(22.66,-7.8,;22.66,-6.26,;24,-5.5,;21.33,-5.48,;21.33,-3.94,;20,-3.16,;18.67,-3.93,;18.66,-5.48,;19.99,-6.25,;17.33,-3.16,;16,-3.93,;16,-5.47,;14.67,-6.24,;13.34,-5.47,;13.33,-3.93,;14.66,-3.16,;12,-6.24,;10.67,-5.47,;9.34,-6.25,;9.34,-7.79,;10.67,-8.56,;12.01,-7.79,;8,-8.55,;6.6,-7.93,;5.57,-9.07,;4.04,-9.07,;3.27,-10.4,;1.73,-10.4,;4.04,-11.73,;5.57,-11.73,;6.33,-10.4,;7.84,-10.08,)| Show InChI InChI=1S/C24H27FN4O3/c25-17-4-7-20-21(13-17)28-23(27-20)16-3-8-22(26-14-16)29-11-9-19(10-12-29)32-18-5-1-15(2-6-18)24(30)31/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,27,28)(H,30,31)/t15-,18+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.10E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of radiolabeled MK499 from human ERG |
ACS Med Chem Lett 5: 1082-7 (2014)
Article DOI: 10.1021/ml5003426
BindingDB Entry DOI: 10.7270/Q2WQ05CX |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50031506
(CHEMBL3342772)Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(Cl)ccc2[nH]1 |r,wU:6.9,3.2,(22.66,-7.8,;22.66,-6.26,;24,-5.5,;21.33,-5.48,;21.33,-3.94,;20,-3.16,;18.67,-3.93,;18.66,-5.48,;19.99,-6.25,;17.33,-3.16,;16,-3.93,;16,-5.47,;14.67,-6.24,;13.34,-5.47,;13.33,-3.93,;14.66,-3.16,;12,-6.24,;10.67,-5.47,;9.34,-6.25,;9.34,-7.79,;10.67,-8.56,;12.01,-7.79,;8,-8.55,;6.6,-7.93,;5.57,-9.07,;4.04,-9.07,;3.27,-10.4,;1.73,-10.4,;4.04,-11.73,;5.57,-11.73,;6.33,-10.4,;7.84,-10.08,)| Show InChI InChI=1S/C24H27ClN4O3/c25-17-4-7-20-21(13-17)28-23(27-20)16-3-8-22(26-14-16)29-11-9-19(10-12-29)32-18-5-1-15(2-6-18)24(30)31/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,27,28)(H,30,31)/t15-,18+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of radiolabeled MK499 from human ERG |
ACS Med Chem Lett 5: 1082-7 (2014)
Article DOI: 10.1021/ml5003426
BindingDB Entry DOI: 10.7270/Q2WQ05CX |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50031505
(CHEMBL3342771)Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(F)ccc2[nH]1 |r,wU:6.9,wD:3.2,(37.68,-12.65,;37.68,-11.11,;39.02,-10.34,;36.35,-10.33,;36.35,-8.79,;35.02,-8.01,;33.69,-8.77,;33.68,-10.32,;35.01,-11.09,;32.35,-8,;31.02,-8.77,;31.02,-10.31,;29.69,-11.08,;28.36,-10.31,;28.35,-8.78,;29.68,-8,;27.02,-11.08,;25.69,-10.32,;24.36,-11.09,;24.36,-12.64,;25.69,-13.41,;27.03,-12.63,;23.02,-13.4,;21.62,-12.77,;20.59,-13.92,;19.05,-13.92,;18.29,-15.25,;16.75,-15.25,;19.06,-16.58,;20.59,-16.57,;21.35,-15.25,;22.86,-14.93,)| Show InChI InChI=1S/C24H27FN4O3/c25-17-4-7-20-21(13-17)28-23(27-20)16-3-8-22(26-14-16)29-11-9-19(10-12-29)32-18-5-1-15(2-6-18)24(30)31/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,27,28)(H,30,31)/t15-,18- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >6.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of radiolabeled MK499 from human ERG |
ACS Med Chem Lett 5: 1082-7 (2014)
Article DOI: 10.1021/ml5003426
BindingDB Entry DOI: 10.7270/Q2WQ05CX |
More data for this
Ligand-Target Pair | |
Histone deacetylase 3
(Homo sapiens (Human)) | BDBM50552770
(CHEMBL4792257)Show SMILES CCN1CCC2(C[C@@H]2C(=O)N[C@@H](CCCCCC(=O)CC)c2ncc([nH]2)-c2cc(C)ccc2OC)CC1 |r| | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | <0.200 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of HDAC3 (unknown origin) using compound purified by microgram-scale HPLC work-flow |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00596
BindingDB Entry DOI: 10.7270/Q2HD809G |
More data for this
Ligand-Target Pair | |
Histone deacetylase 3
(Homo sapiens (Human)) | BDBM50552762
(CHEMBL4753452)Show SMILES CCN1CCC2(C[C@@H]2C(=O)N[C@@H](CCCCCC(=O)CC)c2ncc([nH]2)-c2cc(Cl)ccc2OC)CC1 |r| | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | <0.200 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of HDAC3 (unknown origin) using compound purified by microgram-scale HPLC work-flow |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00596
BindingDB Entry DOI: 10.7270/Q2HD809G |
More data for this
Ligand-Target Pair | |
Histone deacetylase 3
(Homo sapiens (Human)) | BDBM50552772
(CHEMBL4753460)Show SMILES CCN1CCC2(C[C@@H]2C(=O)N[C@@H](CCCCCC(=O)CC)c2ncc([nH]2)-c2cc(ccc2OC)C(C)C)CC1 |r| | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.200 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of HDAC3 (unknown origin) using compound purified by microgram-scale HPLC work-flow |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00596
BindingDB Entry DOI: 10.7270/Q2HD809G |
More data for this
Ligand-Target Pair | |
Histone deacetylase 3
(Homo sapiens (Human)) | BDBM50552754
(CHEMBL4742026)Show SMILES CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC11CCN(C)CC1)c1ncc([nH]1)-c1cn(C)c2ccccc12 |r| | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.200 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of HDAC3 (unknown origin) using compound purified by traditional preparative HPLC work-flow |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00596
BindingDB Entry DOI: 10.7270/Q2HD809G |
More data for this
Ligand-Target Pair | |
Histone deacetylase 3
(Homo sapiens (Human)) | BDBM50552755
(CHEMBL4780309)Show SMILES CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC11CCN(C)CC1)c1ncc([nH]1)-c1ccc2[nH]c3ccccc3c2c1 |r| | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.200 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of HDAC3 (unknown origin) using compound purified by traditional preparative HPLC work-flow |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00596
BindingDB Entry DOI: 10.7270/Q2HD809G |
More data for this
Ligand-Target Pair | |
Histone deacetylase 3
(Homo sapiens (Human)) | BDBM50552785
(CHEMBL4780974)Show SMILES CCN1CCC2(C[C@@H]2C(=O)N[C@@H](CCCCCC(=O)CC)c2ncc([nH]2)C2=CCC(C)N=C2OC)CC1 |r,c:33,t:28| | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | <0.200 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of HDAC3 (unknown origin) using compound purified by microgram-scale HPLC work-flow |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00596
BindingDB Entry DOI: 10.7270/Q2HD809G |
More data for this
Ligand-Target Pair | |
Histone deacetylase 1
(Homo sapiens (Human)) | BDBM50552755
(CHEMBL4780309)Show SMILES CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC11CCN(C)CC1)c1ncc([nH]1)-c1ccc2[nH]c3ccccc3c2c1 |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.200 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of HDAC1 (unknown origin) using compound purified by traditional preparative HPLC work-flow |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00596
BindingDB Entry DOI: 10.7270/Q2HD809G |
More data for this
Ligand-Target Pair | |
Histone deacetylase 3
(Homo sapiens (Human)) | BDBM50552760
(CHEMBL4745088)Show SMILES CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC11CCN(C)CC1)c1ncc([nH]1)-c1cnc2ccccc2c1 |r| | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of HDAC3 (unknown origin) using compound purified by microgram-scale HPLC work-flow |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00596
BindingDB Entry DOI: 10.7270/Q2HD809G |
More data for this
Ligand-Target Pair | |
Histone deacetylase 1
(Homo sapiens (Human)) | BDBM50552760
(CHEMBL4745088)Show SMILES CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC11CCN(C)CC1)c1ncc([nH]1)-c1cnc2ccccc2c1 |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of HDAC1 (unknown origin) using compound purified by microgram-scale HPLC work-flow |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00596
BindingDB Entry DOI: 10.7270/Q2HD809G |
More data for this
Ligand-Target Pair | |
Histone deacetylase 3
(Homo sapiens (Human)) | BDBM50552766
(CHEMBL4759606)Show SMILES CCN1CCC2(C[C@@H]2C(=O)N[C@@H](CCCCCC(=O)CC)c2ncc([nH]2)-c2cc(F)ccc2OC)CC1 |r| | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of HDAC3 (unknown origin) using compound purified by microgram-scale HPLC work-flow |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00596
BindingDB Entry DOI: 10.7270/Q2HD809G |
More data for this
Ligand-Target Pair | |
Histone deacetylase 3
(Homo sapiens (Human)) | BDBM50552765
(CHEMBL4758559)Show SMILES CCOC(=O)c1cc2cc(OC)c(cc2o1)-c1cnc([nH]1)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]1CC11CCN(CC)CC1 |r| | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of HDAC3 (unknown origin) using compound purified by microgram-scale HPLC work-flow |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00596
BindingDB Entry DOI: 10.7270/Q2HD809G |
More data for this
Ligand-Target Pair | |
Histone deacetylase 1
(Homo sapiens (Human)) | BDBM50552754
(CHEMBL4742026)Show SMILES CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC11CCN(C)CC1)c1ncc([nH]1)-c1cn(C)c2ccccc12 |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of HDAC1 (unknown origin) using compound purified by traditional preparative HPLC work-flow |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00596
BindingDB Entry DOI: 10.7270/Q2HD809G |
More data for this
Ligand-Target Pair | |
Histone deacetylase 3
(Homo sapiens (Human)) | BDBM50552760
(CHEMBL4745088)Show SMILES CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC11CCN(C)CC1)c1ncc([nH]1)-c1cnc2ccccc2c1 |r| | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.600 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of HDAC3 (unknown origin) using compound purified by traditional preparative HPLC work-flow |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00596
BindingDB Entry DOI: 10.7270/Q2HD809G |
More data for this
Ligand-Target Pair | |
Histone deacetylase 3
(Homo sapiens (Human)) | BDBM50552773
(CHEMBL4755945)Show SMILES CCN1CCC2(C[C@@H]2C(=O)N[C@@H](CCCCCC(=O)CC)c2ncc([nH]2)-c2c(F)cccc2OC)CC1 |r| | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.700 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of HDAC3 (unknown origin) using compound purified by microgram-scale HPLC work-flow |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00596
BindingDB Entry DOI: 10.7270/Q2HD809G |
More data for this
Ligand-Target Pair | |
Histone deacetylase 3
(Homo sapiens (Human)) | BDBM50552774
(CHEMBL4788187)Show SMILES CCOC(=O)C1CC1c1ccc(OC)c(c1)-c1cnc([nH]1)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]1CC11CCN(CC)CC1 |r| | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.700 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of HDAC3 (unknown origin) using compound purified by microgram-scale HPLC work-flow |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00596
BindingDB Entry DOI: 10.7270/Q2HD809G |
More data for this
Ligand-Target Pair | |
Histone deacetylase 3
(Homo sapiens (Human)) | BDBM50552779
(CHEMBL4747553)Show SMILES CCN1CCC2(C[C@@H]2C(=O)N[C@@H](CCCCCC(=O)CC)c2ncc([nH]2)-c2cc(ccc2OC)C(F)(F)F)CC1 |r| | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.700 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of HDAC3 (unknown origin) using compound purified by microgram-scale HPLC work-flow |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00596
BindingDB Entry DOI: 10.7270/Q2HD809G |
More data for this
Ligand-Target Pair | |
Histone deacetylase 1
(Homo sapiens (Human)) | BDBM50552762
(CHEMBL4753452)Show SMILES CCN1CCC2(C[C@@H]2C(=O)N[C@@H](CCCCCC(=O)CC)c2ncc([nH]2)-c2cc(Cl)ccc2OC)CC1 |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.900 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of HDAC1 (unknown origin) using compound purified by microgram-scale HPLC work-flow |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00596
BindingDB Entry DOI: 10.7270/Q2HD809G |
More data for this
Ligand-Target Pair | |
Histone deacetylase 1
(Homo sapiens (Human)) | BDBM50552760
(CHEMBL4745088)Show SMILES CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC11CCN(C)CC1)c1ncc([nH]1)-c1cnc2ccccc2c1 |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.900 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of HDAC1 (unknown origin) using compound purified by traditional preparative HPLC work-flow |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00596
BindingDB Entry DOI: 10.7270/Q2HD809G |
More data for this
Ligand-Target Pair | |
Histone deacetylase 1
(Homo sapiens (Human)) | BDBM50552770
(CHEMBL4792257)Show SMILES CCN1CCC2(C[C@@H]2C(=O)N[C@@H](CCCCCC(=O)CC)c2ncc([nH]2)-c2cc(C)ccc2OC)CC1 |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of HDAC1 (unknown origin) using compound purified by microgram-scale HPLC work-flow |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00596
BindingDB Entry DOI: 10.7270/Q2HD809G |
More data for this
Ligand-Target Pair | |
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 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay |
Bioorg Med Chem Lett 17: 2322-8 (2007)
Article DOI: 10.1016/j.bmcl.2007.01.054
BindingDB Entry DOI: 10.7270/Q2PC322G |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50204815
((R)-N-(4-(4-hydroxyphenyl)butan-2-yl)-2-(2-phenyl-...)Show SMILES C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c([nH]c2ccccc12)-c1ccccc1 Show InChI InChI=1S/C26H26N2O2/c1-18(11-12-19-13-15-21(29)16-14-19)27-25(30)17-23-22-9-5-6-10-24(22)28-26(23)20-7-3-2-4-8-20/h2-10,13-16,18,28-29H,11-12,17H2,1H3,(H,27,30)/t18-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay |
Bioorg Med Chem Lett 17: 2322-8 (2007)
Article DOI: 10.1016/j.bmcl.2007.01.054
BindingDB Entry DOI: 10.7270/Q2PC322G |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]estradiol from full length human recombinant ERbeta after 3 hrs by scintillation proximity assay |
Bioorg Med Chem Lett 17: 2322-8 (2007)
Article DOI: 10.1016/j.bmcl.2007.01.054
BindingDB Entry DOI: 10.7270/Q2PC322G |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50204813
(CHEMBL241301 | N-(4-(4-hydroxyphenyl)butan-2-yl)-2...)Show SMILES CC(CCc1ccc(O)cc1)NC(=O)Cc1c([nH]c2ccccc12)-c1ccccc1 |w:1.0| Show InChI InChI=1S/C26H26N2O2/c1-18(11-12-19-13-15-21(29)16-14-19)27-25(30)17-23-22-9-5-6-10-24(22)28-26(23)20-7-3-2-4-8-20/h2-10,13-16,18,28-29H,11-12,17H2,1H3,(H,27,30) | PDB
UniProtKB/SwissProt
antibodypedia
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| CHEMBL
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PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay |
Bioorg Med Chem Lett 17: 2322-8 (2007)
Article DOI: 10.1016/j.bmcl.2007.01.054
BindingDB Entry DOI: 10.7270/Q2PC322G |
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
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CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
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| PDB
Article
PubMed
| n/a | n/a | 1.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay |
Bioorg Med Chem Lett 14: 1417-21 (2004)
Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Histone deacetylase 1
(Homo sapiens (Human)) | BDBM50552765
(CHEMBL4758559)Show SMILES CCOC(=O)c1cc2cc(OC)c(cc2o1)-c1cnc([nH]1)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]1CC11CCN(CC)CC1 |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.10 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of HDAC1 (unknown origin) using compound purified by microgram-scale HPLC work-flow |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00596
BindingDB Entry DOI: 10.7270/Q2HD809G |
More data for this
Ligand-Target Pair | |
Histone deacetylase 2
(Homo sapiens (Human)) | BDBM50552755
(CHEMBL4780309)Show SMILES CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC11CCN(C)CC1)c1ncc([nH]1)-c1ccc2[nH]c3ccccc3c2c1 |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.10 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of HDAC2 (unknown origin) using compound purified by traditional preparative HPLC work-flow |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00596
BindingDB Entry DOI: 10.7270/Q2HD809G |
More data for this
Ligand-Target Pair | |
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
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| Purchase
CHEMBL
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MCE
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PC cid
PC sid
PDB
UniChem
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| PDB
Article
PubMed
| n/a | n/a | 1.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity against human estrogen receptor alpha in competitive binding assay |
Bioorg Med Chem Lett 14: 1417-21 (2004)
Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Histone deacetylase 3
(Homo sapiens (Human)) | BDBM50552753
(CHEMBL4754237)Show SMILES CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC11CCN(C)CC1)c1ncc([nH]1)-c1ccc(nc1)-c1cccnc1 |r| | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.40 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of HDAC3 (unknown origin) using compound purified by microgram-scale HPLC work-flow |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00596
BindingDB Entry DOI: 10.7270/Q2HD809G |
More data for this
Ligand-Target Pair | |
PBP2A
(Staphylococcus aureus) | BDBM50217404
(CHEMBL348278)Show SMILES [Na+].[H][C@]12[C@@H](C)C(CN3C(=O)c4cccc5cccc(C3=O)c45)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C([O-])=O |c:23| Show InChI InChI=1S/C23H20N2O6/c1-10-15(19(23(30)31)25-18(10)16(11(2)26)22(25)29)9-24-20(27)13-7-3-5-12-6-4-8-14(17(12)13)21(24)28/h3-8,10-11,16,18,26H,9H2,1-2H3,(H,30,31)/p-1/t10-,11+,16+,18+/m0/s1 | PDB
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 1.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Compound was tested for its binding affinity towards Penicillin-binding protein 2a (PBP2a) using [13H]-benzylpenicillin |
Bioorg Med Chem Lett 9: 673-8 (1999)
BindingDB Entry DOI: 10.7270/Q2TF00JQ |
More data for this
Ligand-Target Pair | |
Histone deacetylase 2
(Homo sapiens (Human)) | BDBM50552785
(CHEMBL4780974)Show SMILES CCN1CCC2(C[C@@H]2C(=O)N[C@@H](CCCCCC(=O)CC)c2ncc([nH]2)C2=CCC(C)N=C2OC)CC1 |r,c:33,t:28| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.40 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of HDAC2 (unknown origin) using compound purified by microgram-scale HPLC work-flow |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00596
BindingDB Entry DOI: 10.7270/Q2HD809G |
More data for this
Ligand-Target Pair | |
Histone deacetylase 3
(Homo sapiens (Human)) | BDBM50552782
(CHEMBL4794196)Show SMILES CCN1CCC2(C[C@@H]2C(=O)N[C@@H](CCCCCC(=O)CC)c2ncc([nH]2)-c2cc(F)cc(F)c2OC)CC1 |r| | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.40 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of HDAC3 (unknown origin) using compound purified by microgram-scale HPLC work-flow |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00596
BindingDB Entry DOI: 10.7270/Q2HD809G |
More data for this
Ligand-Target Pair | |
Histone deacetylase 3
(Homo sapiens (Human)) | BDBM50552777
(CHEMBL4754365)Show SMILES CCN1CCC2(C[C@@H]2C(=O)N[C@@H](CCCCCC(=O)CC)c2ncc([nH]2)-c2ccc(OC)nc2OC)CC1 |r| | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of HDAC3 (unknown origin) using compound purified by microgram-scale HPLC work-flow |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00596
BindingDB Entry DOI: 10.7270/Q2HD809G |
More data for this
Ligand-Target Pair | |
Histone deacetylase 3
(Homo sapiens (Human)) | BDBM50552771
(CHEMBL4793832)Show SMILES CCN1CCC2(C[C@@H]2C(=O)N[C@@H](CCCCCC(=O)CC)c2ncc([nH]2)-c2cc(F)c(F)cc2OC)CC1 |r| | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of HDAC3 (unknown origin) using compound purified by microgram-scale HPLC work-flow |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00596
BindingDB Entry DOI: 10.7270/Q2HD809G |
More data for this
Ligand-Target Pair | |
PBP2A
(Staphylococcus aureus) | BDBM50217406
(CHEMBL351921)Show SMILES [Na+].[H][C@]12[C@@H](C)C(CN3C(=O)c4c(ccc5ccccc45)S3(=O)=O)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C([O-])=O |c:24| Show InChI InChI=1S/C22H20N2O7S/c1-10-14(19(22(28)29)24-18(10)16(11(2)25)21(24)27)9-23-20(26)17-13-6-4-3-5-12(13)7-8-15(17)32(23,30)31/h3-8,10-11,16,18,25H,9H2,1-2H3,(H,28,29)/p-1/t10-,11+,16+,18+/m0/s1 | PDB
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 1.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Compound was tested for its binding affinity towards Penicillin-binding protein 2a (PBP2a) using [13H]-benzylpenicillin |
Bioorg Med Chem Lett 9: 673-8 (1999)
BindingDB Entry DOI: 10.7270/Q2TF00JQ |
More data for this
Ligand-Target Pair | |
Histone deacetylase 3
(Homo sapiens (Human)) | BDBM50552759
(CHEMBL4748516)Show SMILES CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC11CCN(C)CC1)c1ncc([nH]1)-c1ccc(C)nc1OC |r| | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.70 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of HDAC3 (unknown origin) using compound purified by microgram-scale HPLC work-flow |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00596
BindingDB Entry DOI: 10.7270/Q2HD809G |
More data for this
Ligand-Target Pair | |
Histone deacetylase 3
(Homo sapiens (Human)) | BDBM50552764
(CHEMBL4753639)Show SMILES CCN1CCC2(C[C@@H]2C(=O)N[C@@H](CCCCCC(=O)CC)c2ncc([nH]2)-c2cccnc2OC)CC1 |r| | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.80 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of HDAC3 (unknown origin) using compound purified by microgram-scale HPLC work-flow |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00596
BindingDB Entry DOI: 10.7270/Q2HD809G |
More data for this
Ligand-Target Pair | |
Histone deacetylase 1
(Homo sapiens (Human)) | BDBM50552779
(CHEMBL4747553)Show SMILES CCN1CCC2(C[C@@H]2C(=O)N[C@@H](CCCCCC(=O)CC)c2ncc([nH]2)-c2cc(ccc2OC)C(F)(F)F)CC1 |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.80 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of HDAC1 (unknown origin) using compound purified by microgram-scale HPLC work-flow |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00596
BindingDB Entry DOI: 10.7270/Q2HD809G |
More data for this
Ligand-Target Pair | |
Histone deacetylase 2
(Homo sapiens (Human)) | BDBM50552762
(CHEMBL4753452)Show SMILES CCN1CCC2(C[C@@H]2C(=O)N[C@@H](CCCCCC(=O)CC)c2ncc([nH]2)-c2cc(Cl)ccc2OC)CC1 |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.80 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of HDAC2 (unknown origin) using compound purified by microgram-scale HPLC work-flow |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00596
BindingDB Entry DOI: 10.7270/Q2HD809G |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM19441
(2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethox...)Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1 Show InChI InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2 | PDB
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Article
PubMed
| n/a | n/a | 1.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity against human estrogen receptor alpha in competitive binding assay |
Bioorg Med Chem Lett 14: 1417-21 (2004)
Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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