Found 638 hits with Last Name = 'hill' and Initial = 'rc' 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 |
|---|
N-lysine methyltransferase SMYD2
(Homo sapiens (Human)) | BDBM50180955
(CHEMBL3818617)Show SMILES CCN([C@H]1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(OC(F)F)c1)=N/C#N)C(=O)CO |r,c:6| Show InChI InChI=1S/C22H20Cl2F2N6O3/c1-2-31(19(34)11-33)18-10-32(30-20(18)13-6-7-16(23)17(24)8-13)22(28-12-27)29-14-4-3-5-15(9-14)35-21(25)26/h3-9,18,21,33H,2,10-11H2,1H3,(H,28,29)/t18-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet 
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
BAYER Pharma AG
Curated by ChEMBL
| Assay Description
Competitive inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using varying levels of Btn-Ahx-GSRAHSSHLKSKK... |
J Med Chem 59: 4578-600 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01890
BindingDB Entry DOI: 10.7270/Q2RN39S5 |
More data for this
Ligand-Target Pair | |
N-lysine methyltransferase SMYD2
(Homo sapiens (Human)) | BDBM50180955
(CHEMBL3818617)Show SMILES CCN([C@H]1CN(N=C1c1ccc(Cl)c(Cl)c1)C(\Nc1cccc(OC(F)F)c1)=N/C#N)C(=O)CO |r,c:6| Show InChI InChI=1S/C22H20Cl2F2N6O3/c1-2-31(19(34)11-33)18-10-32(30-20(18)13-6-7-16(23)17(24)8-13)22(28-12-27)29-14-4-3-5-15(9-14)35-21(25)26/h3-9,18,21,33H,2,10-11H2,1H3,(H,28,29)/t18-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 28 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
BAYER Pharma AG
Curated by ChEMBL
| Assay Description
Uncompetitive inhibition of full length 6xHis-tagged SMYD2 (unknown origin) expressed in Escherichia coli using fixed levels of Btn-Ahx-GSRAHSSHLKSKK... |
J Med Chem 59: 4578-600 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01890
BindingDB Entry DOI: 10.7270/Q2RN39S5 |
More data for this
Ligand-Target Pair | |
Thyroid hormone receptor beta
(Homo sapiens (Human)) | BDBM254887
(US9493472, 10)Show SMILES COc1cc(cc2nc(N[C@H](CF)c3cccc(Cl)c3)oc12)C(=O)N1CC(C)(CCO)OC[C@H]1C |r| Show InChI InChI=1S/C25H29ClFN3O5/c1-15-13-34-25(2,7-8-31)14-30(15)23(32)17-10-19-22(21(11-17)33-3)35-24(28-19)29-20(12-27)16-5-4-6-18(26)9-16/h4-6,9-11,15,20,31H,7-8,12-14H2,1-3H3,(H,28,29)/t15-,20-,25?/m1/s1 | 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 | 0.0900 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01035
BindingDB Entry DOI: 10.7270/Q2Z60SND |
More data for this
Ligand-Target Pair | |
Thyroid hormone receptor beta
(Homo sapiens (Human)) | BDBM50547821
(CHEMBL4761137)Show SMILES COc1cc(cc2nc(NCc3cccc(Cl)c3)oc12)C(=O)N1CC(C)C(O)CC1CCO | 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 | 0.270 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01035
BindingDB Entry DOI: 10.7270/Q2Z60SND |
More data for this
Ligand-Target Pair | |
Receptor-type tyrosine-protein kinase FLT3
(Homo sapiens (Human)) | BDBM50520160
(CHEMBL4515413 | US10894784, Example 01.03)Show SMILES Cc1cc(ccn1)-c1ccc2nc(Nc3cc(CN4CCN(CC4)C(=O)CC(F)(F)F)ccn3)[nH]c2c1 Show InChI InChI=1S/C26H26F3N7O/c1-17-12-20(5-7-30-17)19-2-3-21-22(14-19)33-25(32-21)34-23-13-18(4-6-31-23)16-35-8-10-36(11-9-35)24(37)15-26(27,28)29/h2-7,12-14H,8-11,15-16H2,1H3,(H2,31,32,33,34) | 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 |
Bayer AG
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human N-terminal GST-tagged FLT3 (564 to end residues) expressed in sf21 cells using biotin labelled Ahx-GGEEEEYFELVKKKK pe... |
J Med Chem 63: 601-612 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01460
BindingDB Entry DOI: 10.7270/Q2CN7795 |
More data for this
Ligand-Target Pair | |
Thyroid hormone receptor beta
(Homo sapiens (Human)) | BDBM254899
(US9493472, 21)Show SMILES COc1cc(cc2nc(N[C@H](CF)c3cccc(Cl)c3)oc12)C(=O)N1CC(C)OCC1C1CC(O)C1 |r,wU:10.9,(-3.32,5.32,;-1.98,4.55,;-1.98,3.01,;-3.32,2.24,;-3.32,.7,;-1.98,-.07,;-.65,.7,;.82,.23,;1.72,1.47,;3.26,1.47,;4.03,.14,;3.26,-1.19,;4.03,-2.53,;5.57,.14,;6.34,1.47,;7.88,1.47,;8.65,.14,;7.88,-1.19,;8.65,-2.53,;6.34,-1.19,;.82,2.72,;-.65,2.24,;-4.65,-.07,;-4.65,-1.61,;-5.98,.7,;-5.98,2.24,;-7.32,3.01,;-7.32,4.55,;-8.65,2.24,;-8.65,.7,;-7.32,-.07,;-7.32,-1.61,;-8.41,-2.69,;-7.32,-3.78,;-7.32,-5.32,;-6.23,-2.69,)| Show InChI InChI=1S/C26H29ClFN3O5/c1-14-12-31(22(13-35-14)16-7-19(32)8-16)25(33)17-9-20-24(23(10-17)34-2)36-26(29-20)30-21(11-28)15-4-3-5-18(27)6-15/h3-6,9-10,14,16,19,21-22,32H,7-8,11-13H2,1-2H3,(H,29,30)/t14?,16?,19?,21-,22?/m1/s1 | 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 | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01035
BindingDB Entry DOI: 10.7270/Q2Z60SND |
More data for this
Ligand-Target Pair | |
Thyroid hormone receptor beta
(Homo sapiens (Human)) | BDBM50547825
(CHEMBL4749829)Show SMILES CC[C@@H]1CO[C@@](C)(CCO)CN1C(=O)c1cc(OC)c2oc(N[C@H](C)c3cccc(Cl)c3)nc2c1 |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
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 purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01035
BindingDB Entry DOI: 10.7270/Q2Z60SND |
More data for this
Ligand-Target Pair | |
Delta-type opioid receptor/Kappa-type opioid receptor/Mu-type opioid receptor/Sigma non-opioid intracellular receptor 1
(Rattus norvegicus (rat)-RAT) | BDBM50224336
(CHEMBL1744168)Show SMILES OC(=O)\C=C/C(O)=O.COc1ccccc1N(CC=C)C(=O)C(C)C1(O)CCN(CCc2ccccc2Cl)CC1 Show InChI InChI=1S/C26H33ClN2O3.C4H4O4/c1-4-16-29(23-11-7-8-12-24(23)32-3)25(30)20(2)26(31)14-18-28(19-15-26)17-13-21-9-5-6-10-22(21)27;5-3(6)1-2-4(7)8/h4-12,20,31H,1,13-19H2,2-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
| PubMed
| n/a | n/a | 0.410 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of [3H]-Naloxone binding to rat brain membrane without NaCl |
J Med Chem 26: 42-50 (1983)
BindingDB Entry DOI: 10.7270/Q23X88VD |
More data for this
Ligand-Target Pair | |
Delta-type opioid receptor/Kappa-type opioid receptor/Mu-type opioid receptor/Sigma non-opioid intracellular receptor 1
(Rattus norvegicus (rat)-RAT) | BDBM50224339
(CHEMBL1744167)Show SMILES OC(=O)\C=C/C(O)=O.COc1ccccc1N(CC#C)C(=O)C(C)C1(O)CCN(CCc2ccccc2Cl)CC1 Show InChI InChI=1S/C26H31ClN2O3.C4H4O4/c1-4-16-29(23-11-7-8-12-24(23)32-3)25(30)20(2)26(31)14-18-28(19-15-26)17-13-21-9-5-6-10-22(21)27;5-3(6)1-2-4(7)8/h1,5-12,20,31H,13-19H2,2-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.410 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of [3H]-Naloxone binding to rat brain membrane without NaCl |
J Med Chem 26: 42-50 (1983)
BindingDB Entry DOI: 10.7270/Q23X88VD |
More data for this
Ligand-Target Pair | |
Delta-type opioid receptor/Kappa-type opioid receptor/Mu-type opioid receptor/Sigma non-opioid intracellular receptor 1
(Rattus norvegicus (rat)-RAT) | BDBM50354578
(BUPRENORPHINE | US10752592, Compound buprenorphine...)Show SMILES CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45 |r| Show InChI InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | 0.410 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of [3H]-Naloxone binding to rat brain membrane without NaCl |
J Med Chem 26: 42-50 (1983)
BindingDB Entry DOI: 10.7270/Q23X88VD |
More data for this
Ligand-Target Pair | |
Delta-type opioid receptor/Kappa-type opioid receptor/Mu-type opioid receptor/Sigma non-opioid intracellular receptor 1
(Rattus norvegicus (rat)-RAT) | BDBM50354578
(BUPRENORPHINE | US10752592, Compound buprenorphine...)Show SMILES CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45 |r| Show InChI InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | 0.440 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of [3H]naloxone binding to rat brain membrane with 100 mM NaCl. |
J Med Chem 26: 42-50 (1983)
BindingDB Entry DOI: 10.7270/Q23X88VD |
More data for this
Ligand-Target Pair | |
Thyroid hormone receptor beta
(Homo sapiens (Human)) | BDBM50547824
(CHEMBL4754786)Show SMILES COc1cc(cc2nc(N[C@H](C)c3cccc(Cl)c3)oc12)C(=O)N1CC(C)(CCO)OC[C@H]1C |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 purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01035
BindingDB Entry DOI: 10.7270/Q2Z60SND |
More data for this
Ligand-Target Pair | |
Delta-type opioid receptor/Kappa-type opioid receptor/Mu-type opioid receptor/Sigma non-opioid intracellular receptor 1
(Rattus norvegicus (rat)-RAT) | BDBM50224323
(CHEMBL1794881)Show SMILES OC(=O)\C=C\C(O)=O.CCCN(C(=O)C(C)C1(O)CCN(CCc2ccccc2Cl)CC1)c1ccccc1OC Show InChI InChI=1S/C26H35ClN2O3.C4H4O4/c1-4-16-29(23-11-7-8-12-24(23)32-3)25(30)20(2)26(31)14-18-28(19-15-26)17-13-21-9-5-6-10-22(21)27;5-3(6)1-2-4(7)8/h5-12,20,31H,4,13-19H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.510 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of [3H]-Naloxone binding to rat brain membrane without NaCl |
J Med Chem 26: 42-50 (1983)
BindingDB Entry DOI: 10.7270/Q23X88VD |
More data for this
Ligand-Target Pair | |
Delta-type opioid receptor/Kappa-type opioid receptor/Mu-type opioid receptor/Sigma non-opioid intracellular receptor 1
(Rattus norvegicus (rat)-RAT) | BDBM50224340
(CHEMBL147150)Show SMILES CCOc1ccccc1N(CC)C(=O)C(C)C1(O)CCN(CCc2ccccc2Cl)CC1 Show InChI InChI=1S/C26H35ClN2O3/c1-4-29(23-12-8-9-13-24(23)32-5-2)25(30)20(3)26(31)15-18-28(19-16-26)17-14-21-10-6-7-11-22(21)27/h6-13,20,31H,4-5,14-19H2,1-3H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.550 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of [3H]-Naloxone binding to rat brain membrane without NaCl |
J Med Chem 26: 42-50 (1983)
BindingDB Entry DOI: 10.7270/Q23X88VD |
More data for this
Ligand-Target Pair | |
Delta-type opioid receptor/Kappa-type opioid receptor/Mu-type opioid receptor/Sigma non-opioid intracellular receptor 1
(Rattus norvegicus (rat)-RAT) | BDBM50224323
(CHEMBL1794881)Show SMILES OC(=O)\C=C\C(O)=O.CCCN(C(=O)C(C)C1(O)CCN(CCc2ccccc2Cl)CC1)c1ccccc1OC Show InChI InChI=1S/C26H35ClN2O3.C4H4O4/c1-4-16-29(23-11-7-8-12-24(23)32-3)25(30)20(2)26(31)14-18-28(19-15-26)17-13-21-9-5-6-10-22(21)27;5-3(6)1-2-4(7)8/h5-12,20,31H,4,13-19H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.660 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of [3H]naloxone binding to rat brain membrane with 100 mM NaCl. |
J Med Chem 26: 42-50 (1983)
BindingDB Entry DOI: 10.7270/Q23X88VD |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TBK1
(Homo sapiens (Human)) | BDBM50520150
(CHEMBL4566796)Show SMILES COCc1cc(ncn1)-c1ccc2nc(Nc3cc(ccn3)[C@@H](C)N3CCN(CC3)C(=O)CC(F)(F)F)[nH]c2c1 |r| Show InChI InChI=1S/C27H29F3N8O2/c1-17(37-7-9-38(10-8-37)25(39)14-27(28,29)30)18-5-6-31-24(12-18)36-26-34-21-4-3-19(11-23(21)35-26)22-13-20(15-40-2)32-16-33-22/h3-6,11-13,16-17H,7-10,14-15H2,1-2H3,(H2,31,34,35,36)/t17-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
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 |
Bayer AG
Curated by ChEMBL
| Assay Description
Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with ... |
J Med Chem 63: 601-612 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01460
BindingDB Entry DOI: 10.7270/Q2CN7795 |
More data for this
Ligand-Target Pair | |
Thyroid hormone receptor beta
(Homo sapiens (Human)) | BDBM50547836
(CHEMBL4763593)Show SMILES COc1cc(cc2nc(N[C@H](CF)c3cccc(Cl)c3)oc12)C(=O)N1C[C@H](C)OC[C@@H]1CCO |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
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 purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01035
BindingDB Entry DOI: 10.7270/Q2Z60SND |
More data for this
Ligand-Target Pair | |
Delta-type opioid receptor/Kappa-type opioid receptor/Mu-type opioid receptor/Sigma non-opioid intracellular receptor 1
(Rattus norvegicus (rat)-RAT) | BDBM50224341
(CHEMBL1744169)Show SMILES OC(=O)\C=C/C(O)=O.CCCN(C(=O)C(C)C1(O)CCN(CCc2ccccc2Cl)CC1)c1ccccc1OCC Show InChI InChI=1S/C27H37ClN2O3.C4H4O4/c1-4-17-30(24-12-8-9-13-25(24)33-5-2)26(31)21(3)27(32)15-19-29(20-16-27)18-14-22-10-6-7-11-23(22)28;5-3(6)1-2-4(7)8/h6-13,21,32H,4-5,14-20H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.800 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of [3H]-Naloxone binding to rat brain membrane without NaCl |
J Med Chem 26: 42-50 (1983)
BindingDB Entry DOI: 10.7270/Q23X88VD |
More data for this
Ligand-Target Pair | |
Delta-type opioid receptor/Kappa-type opioid receptor/Mu-type opioid receptor/Sigma non-opioid intracellular receptor 1
(Rattus norvegicus (rat)-RAT) | BDBM50224322
(CHEMBL1744170)Show SMILES OC(=O)\C=C\C(O)=O.CCN(C(=O)C(C)C1(O)CCN(CCc2ccccc2Cl)CC1)c1ccccc1OC Show InChI InChI=1S/C25H33ClN2O3.C4H4O4/c1-4-28(22-11-7-8-12-23(22)31-3)24(29)19(2)25(30)14-17-27(18-15-25)16-13-20-9-5-6-10-21(20)26;5-3(6)1-2-4(7)8/h5-12,19,30H,4,13-18H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.940 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of [3H]-Naloxone binding to rat brain membrane without NaCl |
J Med Chem 26: 42-50 (1983)
BindingDB Entry DOI: 10.7270/Q23X88VD |
More data for this
Ligand-Target Pair | |
Delta-type opioid receptor/Kappa-type opioid receptor/Mu-type opioid receptor/Sigma non-opioid intracellular receptor 1
(Rattus norvegicus (rat)-RAT) | BDBM50224341
(CHEMBL1744169)Show SMILES OC(=O)\C=C/C(O)=O.CCCN(C(=O)C(C)C1(O)CCN(CCc2ccccc2Cl)CC1)c1ccccc1OCC Show InChI InChI=1S/C27H37ClN2O3.C4H4O4/c1-4-17-30(24-12-8-9-13-25(24)33-5-2)26(31)21(3)27(32)15-19-29(20-16-27)18-14-22-10-6-7-11-23(22)28;5-3(6)1-2-4(7)8/h6-13,21,32H,4-5,14-20H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.950 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of [3H]naloxone binding to rat brain membrane with 100 mM NaCl. |
J Med Chem 26: 42-50 (1983)
BindingDB Entry DOI: 10.7270/Q23X88VD |
More data for this
Ligand-Target Pair | |
Delta-type opioid receptor/Kappa-type opioid receptor/Mu-type opioid receptor/Sigma non-opioid intracellular receptor 1
(Rattus norvegicus (rat)-RAT) | BDBM50224320
(CHEMBL1744186)Show SMILES OC(=O)\C=C\C(O)=O.CCOc1ccccc1N(C)C(=O)C(C)C1(O)CCN(CCc2ccccc2Cl)CC1 Show InChI InChI=1S/C25H33ClN2O3.C4H4O4/c1-4-31-23-12-8-7-11-22(23)27(3)24(29)19(2)25(30)14-17-28(18-15-25)16-13-20-9-5-6-10-21(20)26;5-3(6)1-2-4(7)8/h5-12,19,30H,4,13-18H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.980 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of [3H]-Naloxone binding to rat brain membrane without NaCl |
J Med Chem 26: 42-50 (1983)
BindingDB Entry DOI: 10.7270/Q23X88VD |
More data for this
Ligand-Target Pair | |
Receptor-type tyrosine-protein kinase FLT3
(Homo sapiens (Human)) | BDBM50520175
(CHEMBL4451595 | US10894784, Example 135.02)Show SMILES CN(C)c1cc(ccn1)-c1ccc2nc(Nc3cc(CN4CCN(CC4)C(=O)CC(F)(F)F)ccn3)[nH]c2c1 Show InChI InChI=1S/C27H29F3N8O/c1-36(2)24-15-20(6-8-32-24)19-3-4-21-22(14-19)34-26(33-21)35-23-13-18(5-7-31-23)17-37-9-11-38(12-10-37)25(39)16-27(28,29)30/h3-8,13-15H,9-12,16-17H2,1-2H3,(H2,31,33,34,35) | 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 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer AG
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human N-terminal GST-tagged FLT3 (564 to end residues) expressed in sf21 cells using biotin labelled Ahx-GGEEEEYFELVKKKK pe... |
J Med Chem 63: 601-612 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01460
BindingDB Entry DOI: 10.7270/Q2CN7795 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TBK1
(Homo sapiens (Human)) | BDBM50520142
(CHEMBL4435393)Show SMILES C[C@@H](N1CCN(CC1)C(=O)CC(F)(F)F)c1ccnc(Nc2nc3ccc(cc3[nH]2)-c2cnn(CC3CC3)c2)c1 |r| Show InChI InChI=1S/C28H31F3N8O/c1-18(37-8-10-38(11-9-37)26(40)14-28(29,30)31)20-6-7-32-25(13-20)36-27-34-23-5-4-21(12-24(23)35-27)22-15-33-39(17-22)16-19-2-3-19/h4-7,12-13,15,17-19H,2-3,8-11,14,16H2,1H3,(H2,32,34,35,36)/t18-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
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 |
Bayer AG
Curated by ChEMBL
| Assay Description
Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with ... |
J Med Chem 63: 601-612 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01460
BindingDB Entry DOI: 10.7270/Q2CN7795 |
More data for this
Ligand-Target Pair | |
Receptor-type tyrosine-protein kinase FLT3
(Homo sapiens (Human)) | BDBM50520159
(CHEMBL4543618)Show SMILES CC(C)Oc1cncnc1-c1ccc2nc(Nc3cc(ccn3)[C@@H](C)N3CCN(CC3)C(=O)CC(F)(F)F)[nH]c2c1 |r| Show InChI InChI=1S/C28H31F3N8O2/c1-17(2)41-23-15-32-16-34-26(23)20-4-5-21-22(12-20)36-27(35-21)37-24-13-19(6-7-33-24)18(3)38-8-10-39(11-9-38)25(40)14-28(29,30)31/h4-7,12-13,15-18H,8-11,14H2,1-3H3,(H2,33,35,36,37)/t18-/m1/s1 | 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 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer AG
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human N-terminal GST-tagged FLT3 (564 to end residues) expressed in sf21 cells using biotin labelled Ahx-GGEEEEYFELVKKKK pe... |
J Med Chem 63: 601-612 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01460
BindingDB Entry DOI: 10.7270/Q2CN7795 |
More data for this
Ligand-Target Pair | |
Delta-type opioid receptor/Kappa-type opioid receptor/Mu-type opioid receptor/Sigma non-opioid intracellular receptor 1
(Rattus norvegicus (rat)-RAT) | BDBM50000788
((morphine)4-methyl-(1S,5R,13R,14S,17R)-12-oxa-4-az...)Show SMILES Oc1ccc2C[C@H]3N(CC=C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O |r| Show InChI InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| Purchase
DrugBank
MCE
KEGG
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | 1.40 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of [3H]-Naloxone binding to rat brain membrane without NaCl |
J Med Chem 26: 42-50 (1983)
BindingDB Entry DOI: 10.7270/Q23X88VD |
More data for this
Ligand-Target Pair | |
Dual specificity mitogen-activated protein kinase kinase 1
(Homo sapiens (Human)) | BDBM50134989
(CHEMBL3746640)Show SMILES NC(=O)c1c(Oc2cccc(CNS(N)(=O)=O)c2)cc(F)c(F)c1Nc1ccc(I)cc1F Show InChI InChI=1S/C20H16F3IN4O4S/c21-13-7-11(24)4-5-15(13)28-19-17(20(25)29)16(8-14(22)18(19)23)32-12-3-1-2-10(6-12)9-27-33(26,30)31/h1-8,27-28H,9H2,(H2,25,29)(H2,26,30,31) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer HealthCare AG
Curated by ChEMBL
| Assay Description
Inhibition of MEK1 in human HeLa-MaTu matched pair cells assessed as reduction in ERK phosphorylation |
Bioorg Med Chem Lett 26: 186-93 (2015)
Article DOI: 10.1016/j.bmcl.2015.11.004
BindingDB Entry DOI: 10.7270/Q26M38NN |
More data for this
Ligand-Target Pair | |
Delta-type opioid receptor/Kappa-type opioid receptor/Mu-type opioid receptor/Sigma non-opioid intracellular receptor 1
(Rattus norvegicus (rat)-RAT) | BDBM50224340
(CHEMBL147150)Show SMILES CCOc1ccccc1N(CC)C(=O)C(C)C1(O)CCN(CCc2ccccc2Cl)CC1 Show InChI InChI=1S/C26H35ClN2O3/c1-4-29(23-12-8-9-13-24(23)32-5-2)25(30)20(3)26(31)15-18-28(19-16-26)17-14-21-10-6-7-11-22(21)27/h6-13,20,31H,4-5,14-19H2,1-3H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 1.80 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of [3H]naloxone binding to rat brain membrane with 100 mM NaCl. |
J Med Chem 26: 42-50 (1983)
BindingDB Entry DOI: 10.7270/Q23X88VD |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TBK1
(Homo sapiens (Human)) | BDBM50520151
(CHEMBL4537673)Show SMILES C[C@@H](N1CCN(CC1)C(=O)CC(F)(F)F)c1ccnc(Nc2nc3ccc(cc3[nH]2)-c2cc(ncn2)N(C)C)c1 |r| Show InChI InChI=1S/C27H30F3N9O/c1-17(38-8-10-39(11-9-38)25(40)15-27(28,29)30)18-6-7-31-23(13-18)36-26-34-20-5-4-19(12-22(20)35-26)21-14-24(37(2)3)33-16-32-21/h4-7,12-14,16-17H,8-11,15H2,1-3H3,(H2,31,34,35,36)/t17-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer AG
Curated by ChEMBL
| Assay Description
Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with ... |
J Med Chem 63: 601-612 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01460
BindingDB Entry DOI: 10.7270/Q2CN7795 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TBK1
(Homo sapiens (Human)) | BDBM50520165
(CHEMBL4454902)Show SMILES C[C@@H](N1CCN(CC1)C(=O)CC(F)(F)F)c1ccnc(Nc2nc3ccc(cc3[nH]2)-c2cc(OCC3CC3)ncn2)c1 |r| Show InChI InChI=1S/C29H31F3N8O2/c1-18(39-8-10-40(11-9-39)27(41)15-29(30,31)32)20-6-7-33-25(13-20)38-28-36-22-5-4-21(12-24(22)37-28)23-14-26(35-17-34-23)42-16-19-2-3-19/h4-7,12-14,17-19H,2-3,8-11,15-16H2,1H3,(H2,33,36,37,38)/t18-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer AG
Curated by ChEMBL
| Assay Description
Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with ... |
J Med Chem 63: 601-612 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01460
BindingDB Entry DOI: 10.7270/Q2CN7795 |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit epsilon
(Homo sapiens (Human)) | BDBM50520151
(CHEMBL4537673)Show SMILES C[C@@H](N1CCN(CC1)C(=O)CC(F)(F)F)c1ccnc(Nc2nc3ccc(cc3[nH]2)-c2cc(ncn2)N(C)C)c1 |r| Show InChI InChI=1S/C27H30F3N9O/c1-17(38-8-10-39(11-9-38)25(40)15-27(28,29)30)18-6-7-31-23(13-18)36-26-34-20-5-4-19(12-22(20)35-26)21-14-24(37(2)3)33-16-32-21/h4-7,12-14,16-17H,8-11,15H2,1-3H3,(H2,31,34,35,36)/t17-/m1/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer AG
Curated by ChEMBL
| Assay Description
Inhibition of recombinant full length human C-terminal GST-tagged IKKepsilon expressed in baculovirus expression system using biotin-labelled Ahx-GDE... |
J Med Chem 63: 601-612 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01460
BindingDB Entry DOI: 10.7270/Q2CN7795 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TBK1
(Homo sapiens (Human)) | BDBM50520148
(CHEMBL4538751 | US10894784, Example 30.03.01.A)Show SMILES C[C@@H](N1CCN(CC1)C(=O)CC(F)(F)F)c1ccnc(Nc2nc3ccc(cc3[nH]2)-c2cc(C)ncn2)c1 |r| Show InChI InChI=1S/C26H27F3N8O/c1-16-11-21(32-15-31-16)19-3-4-20-22(12-19)34-25(33-20)35-23-13-18(5-6-30-23)17(2)36-7-9-37(10-8-36)24(38)14-26(27,28)29/h3-6,11-13,15,17H,7-10,14H2,1-2H3,(H2,30,33,34,35)/t17-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer AG
Curated by ChEMBL
| Assay Description
Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with ... |
J Med Chem 63: 601-612 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01460
BindingDB Entry DOI: 10.7270/Q2CN7795 |
More data for this
Ligand-Target Pair | |
P2X purinoceptor 4
(Homo sapiens (Human)) | BDBM50506203
(CHEMBL4452312)Show SMILES COc1ccccc1CC(=O)Nc1ccc(Oc2cccc(Cl)c2)c(c1)S(N)(=O)=O Show InChI InChI=1S/C21H19ClN2O5S/c1-28-18-8-3-2-5-14(18)11-21(25)24-16-9-10-19(20(13-16)30(23,26)27)29-17-7-4-6-15(22)12-17/h2-10,12-13H,11H2,1H3,(H,24,25)(H2,23,26,27) | KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer AG
Curated by ChEMBL
| Assay Description
Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed as inhibition of Bz-ATP-induced calcium influx incubated for 30 mins a... |
J Med Chem 62: 11194-11217 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01304
BindingDB Entry DOI: 10.7270/Q2M048RW |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TBK1
(Homo sapiens (Human)) | BDBM50520159
(CHEMBL4543618)Show SMILES CC(C)Oc1cncnc1-c1ccc2nc(Nc3cc(ccn3)[C@@H](C)N3CCN(CC3)C(=O)CC(F)(F)F)[nH]c2c1 |r| Show InChI InChI=1S/C28H31F3N8O2/c1-17(2)41-23-15-32-16-34-26(23)20-4-5-21-22(12-20)36-27(35-21)37-24-13-19(6-7-33-24)18(3)38-8-10-39(11-9-38)25(40)14-28(29,30)31/h4-7,12-13,15-18H,8-11,14H2,1-3H3,(H2,33,35,36,37)/t18-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer AG
Curated by ChEMBL
| Assay Description
Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with ... |
J Med Chem 63: 601-612 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01460
BindingDB Entry DOI: 10.7270/Q2CN7795 |
More data for this
Ligand-Target Pair | |
P2X purinoceptor 4
(Homo sapiens (Human)) | BDBM50506156
(CHEMBL4471140)Show SMILES NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2Cl)ccc1OCc1ccccc1 Show InChI InChI=1S/C21H19ClN2O4S/c22-18-9-5-4-8-16(18)12-21(25)24-17-10-11-19(20(13-17)29(23,26)27)28-14-15-6-2-1-3-7-15/h1-11,13H,12,14H2,(H,24,25)(H2,23,26,27) | KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer AG
Curated by ChEMBL
| Assay Description
Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed as inhibition of Bz-ATP-induced calcium influx incubated for 30 mins a... |
J Med Chem 62: 11194-11217 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01304
BindingDB Entry DOI: 10.7270/Q2M048RW |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase TBK1
(Homo sapiens (Human)) | BDBM50520157
(CHEMBL4436188)Show SMILES C[C@@H](N1CCN(CC1)C(=O)CC(F)(F)F)c1ccnc(Nc2nc3ccc(cc3[nH]2)-c2cnn(CC3CCC3)c2)c1 |r| Show InChI InChI=1S/C29H33F3N8O/c1-19(38-9-11-39(12-10-38)27(41)15-29(30,31)32)21-7-8-33-26(14-21)37-28-35-24-6-5-22(13-25(24)36-28)23-16-34-40(18-23)17-20-3-2-4-20/h5-8,13-14,16,18-20H,2-4,9-12,15,17H2,1H3,(H2,33,35,36,37)/t19-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer AG
Curated by ChEMBL
| Assay Description
Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with ... |
J Med Chem 63: 601-612 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01460
BindingDB Entry DOI: 10.7270/Q2CN7795 |
More data for this
Ligand-Target Pair | |
Thyroid hormone receptor beta
(Homo sapiens (Human)) | BDBM50547829
(CHEMBL4776051)Show SMILES COc1cc(cc2nc(N[C@H](C)c3cccc(Cl)c3)oc12)C(=O)N1CC(C)OCC1C1CC(O)C1 |r,wD:10.10,(20.64,-12.93,;19.31,-13.7,;19.32,-15.24,;17.99,-16.01,;17.98,-17.56,;19.32,-18.33,;20.66,-17.56,;22.14,-18.03,;23.04,-16.77,;24.58,-16.76,;25.36,-18.09,;26.9,-18.08,;24.6,-19.43,;25.38,-20.75,;24.63,-22.09,;23.08,-22.1,;22.3,-20.77,;20.76,-20.78,;23.06,-19.43,;22.12,-15.52,;20.65,-16.01,;16.65,-18.33,;16.65,-19.87,;15.32,-17.56,;15.32,-16.02,;13.99,-15.24,;14,-13.7,;12.65,-16.01,;12.65,-17.55,;13.98,-18.33,;13.98,-19.86,;12.89,-20.95,;13.98,-22.04,;13.97,-23.58,;15.07,-20.95,)| | 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 | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01035
BindingDB Entry DOI: 10.7270/Q2Z60SND |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit epsilon
(Homo sapiens (Human)) | BDBM50520150
(CHEMBL4566796)Show SMILES COCc1cc(ncn1)-c1ccc2nc(Nc3cc(ccn3)[C@@H](C)N3CCN(CC3)C(=O)CC(F)(F)F)[nH]c2c1 |r| Show InChI InChI=1S/C27H29F3N8O2/c1-17(37-7-9-38(10-8-37)25(39)14-27(28,29)30)18-5-6-31-24(12-18)36-26-34-21-4-3-19(11-23(21)35-26)22-13-20(15-40-2)32-16-33-22/h3-6,11-13,16-17H,7-10,14-15H2,1-2H3,(H2,31,34,35,36)/t17-/m1/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer AG
Curated by ChEMBL
| Assay Description
Inhibition of recombinant full length human C-terminal GST-tagged IKKepsilon expressed in baculovirus expression system using biotin-labelled Ahx-GDE... |
J Med Chem 63: 601-612 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01460
BindingDB Entry DOI: 10.7270/Q2CN7795 |
More data for this
Ligand-Target Pair | |
Delta-type opioid receptor/Kappa-type opioid receptor/Mu-type opioid receptor/Sigma non-opioid intracellular receptor 1
(Rattus norvegicus (rat)-RAT) | BDBM50224319
(CHEMBL1744182)Show SMILES OC(=O)\C=C/C(O)=O.CC(C(=O)N(CC=C)C1CCCCC1)C1(O)CCN(CCc2ccccc2Cl)CC1 Show InChI InChI=1S/C25H37ClN2O2.C4H4O4/c1-3-16-28(22-10-5-4-6-11-22)24(29)20(2)25(30)14-18-27(19-15-25)17-13-21-9-7-8-12-23(21)26;5-3(6)1-2-4(7)8/h3,7-9,12,20,22,30H,1,4-6,10-11,13-19H2,2H3;1-2H,(H,5,6)(H,7,8)/b;2-1- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 2.40 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of [3H]-Naloxone binding to rat brain membrane without NaCl |
J Med Chem 26: 42-50 (1983)
BindingDB Entry DOI: 10.7270/Q23X88VD |
More data for this
Ligand-Target Pair | |
Thyroid hormone receptor beta
(Homo sapiens (Human)) | BDBM50547830
(CHEMBL4796689)Show SMILES COc1cc(cc2nc(NCc3cc(Cl)ccn3)oc12)C(=O)N1CC(C)(CCO)OC[C@H]1C |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 | 2.5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01035
BindingDB Entry DOI: 10.7270/Q2Z60SND |
More data for this
Ligand-Target Pair | |
Delta-type opioid receptor/Kappa-type opioid receptor/Mu-type opioid receptor/Sigma non-opioid intracellular receptor 1
(Rattus norvegicus (rat)-RAT) | BDBM50224336
(CHEMBL1744168)Show SMILES OC(=O)\C=C/C(O)=O.COc1ccccc1N(CC=C)C(=O)C(C)C1(O)CCN(CCc2ccccc2Cl)CC1 Show InChI InChI=1S/C26H33ClN2O3.C4H4O4/c1-4-16-29(23-11-7-8-12-24(23)32-3)25(30)20(2)26(31)14-18-28(19-15-26)17-13-21-9-5-6-10-22(21)27;5-3(6)1-2-4(7)8/h4-12,20,31H,1,13-19H2,2-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
| PubMed
| n/a | n/a | 2.90 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of [3H]naloxone binding to rat brain membrane with 100 mM NaCl. |
J Med Chem 26: 42-50 (1983)
BindingDB Entry DOI: 10.7270/Q23X88VD |
More data for this
Ligand-Target Pair | |
Delta-type opioid receptor/Kappa-type opioid receptor/Mu-type opioid receptor/Sigma non-opioid intracellular receptor 1
(Rattus norvegicus (rat)-RAT) | BDBM50224321
(CHEMBL1744187)Show SMILES OC(=O)\C=C/C(O)=O.COc1ccccc1N(C)C(=O)C(C)C1(O)CCN(CCc2ccccc2Cl)CC1 Show InChI InChI=1S/C24H31ClN2O3.C4H4O4/c1-18(23(28)26(2)21-10-6-7-11-22(21)30-3)24(29)13-16-27(17-14-24)15-12-19-8-4-5-9-20(19)25;5-3(6)1-2-4(7)8/h4-11,18,29H,12-17H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 3.30 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of [3H]-Naloxone binding to rat brain membrane without NaCl |
J Med Chem 26: 42-50 (1983)
BindingDB Entry DOI: 10.7270/Q23X88VD |
More data for this
Ligand-Target Pair | |
Thyroid hormone receptor beta
(Homo sapiens (Human)) | BDBM50547827
(CHEMBL4786634)Show SMILES COc1cc(cc2nc(N[C@H](C)c3cccc(Cl)c3)oc12)C(=O)N1C[C@H](C)OC[C@@H]1CCO |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01035
BindingDB Entry DOI: 10.7270/Q2Z60SND |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit epsilon
(Homo sapiens (Human)) | BDBM50520157
(CHEMBL4436188)Show SMILES C[C@@H](N1CCN(CC1)C(=O)CC(F)(F)F)c1ccnc(Nc2nc3ccc(cc3[nH]2)-c2cnn(CC3CCC3)c2)c1 |r| Show InChI InChI=1S/C29H33F3N8O/c1-19(38-9-11-39(12-10-38)27(41)15-29(30,31)32)21-7-8-33-26(14-21)37-28-35-24-6-5-22(13-25(24)36-28)23-16-34-40(18-23)17-20-3-2-4-20/h5-8,13-14,16,18-20H,2-4,9-12,15,17H2,1H3,(H2,33,35,36,37)/t19-/m1/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer AG
Curated by ChEMBL
| Assay Description
Inhibition of recombinant full length human C-terminal GST-tagged IKKepsilon expressed in baculovirus expression system using biotin-labelled Ahx-GDE... |
J Med Chem 63: 601-612 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01460
BindingDB Entry DOI: 10.7270/Q2CN7795 |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit epsilon
(Homo sapiens (Human)) | BDBM50520165
(CHEMBL4454902)Show SMILES C[C@@H](N1CCN(CC1)C(=O)CC(F)(F)F)c1ccnc(Nc2nc3ccc(cc3[nH]2)-c2cc(OCC3CC3)ncn2)c1 |r| Show InChI InChI=1S/C29H31F3N8O2/c1-18(39-8-10-40(11-9-39)27(41)15-29(30,31)32)20-6-7-33-25(13-20)38-28-36-22-5-4-21(12-24(22)37-28)23-14-26(35-17-34-23)42-16-19-2-3-19/h4-7,12-14,17-19H,2-3,8-11,15-16H2,1H3,(H2,33,36,37,38)/t18-/m1/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer AG
Curated by ChEMBL
| Assay Description
Inhibition of recombinant full length human C-terminal GST-tagged IKKepsilon expressed in baculovirus expression system using biotin-labelled Ahx-GDE... |
J Med Chem 63: 601-612 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01460
BindingDB Entry DOI: 10.7270/Q2CN7795 |
More data for this
Ligand-Target Pair | |
Inhibitor of nuclear factor kappa-B kinase subunit epsilon
(Homo sapiens (Human)) | BDBM50520148
(CHEMBL4538751 | US10894784, Example 30.03.01.A)Show SMILES C[C@@H](N1CCN(CC1)C(=O)CC(F)(F)F)c1ccnc(Nc2nc3ccc(cc3[nH]2)-c2cc(C)ncn2)c1 |r| Show InChI InChI=1S/C26H27F3N8O/c1-16-11-21(32-15-31-16)19-3-4-20-22(12-19)34-25(33-20)35-23-13-18(5-6-30-23)17(2)36-7-9-37(10-8-36)24(38)14-26(27,28)29/h3-6,11-13,15,17H,7-10,14H2,1-2H3,(H2,30,33,34,35)/t17-/m1/s1 | Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer AG
Curated by ChEMBL
| Assay Description
Inhibition of recombinant full length human C-terminal GST-tagged IKKepsilon expressed in baculovirus expression system using biotin-labelled Ahx-GDE... |
J Med Chem 63: 601-612 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01460
BindingDB Entry DOI: 10.7270/Q2CN7795 |
More data for this
Ligand-Target Pair | |
Delta-type opioid receptor/Kappa-type opioid receptor/Mu-type opioid receptor/Sigma non-opioid intracellular receptor 1
(Rattus norvegicus (rat)-RAT) | BDBM50224339
(CHEMBL1744167)Show SMILES OC(=O)\C=C/C(O)=O.COc1ccccc1N(CC#C)C(=O)C(C)C1(O)CCN(CCc2ccccc2Cl)CC1 Show InChI InChI=1S/C26H31ClN2O3.C4H4O4/c1-4-16-29(23-11-7-8-12-24(23)32-3)25(30)20(2)26(31)14-18-28(19-15-26)17-13-21-9-5-6-10-22(21)27;5-3(6)1-2-4(7)8/h1,5-12,20,31H,13-19H2,2-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 4.20 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of [3H]naloxone binding to rat brain membrane with 100 mM NaCl. |
J Med Chem 26: 42-50 (1983)
BindingDB Entry DOI: 10.7270/Q23X88VD |
More data for this
Ligand-Target Pair | |
Thyroid hormone receptor beta
(Homo sapiens (Human)) | BDBM50547822
(CHEMBL4787137)Show SMILES COc1cc(cc2nc(NCc3cccc(Cl)c3)oc12)C(=O)N1CC(C)CCC1CCO | 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 | 4.30 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01035
BindingDB Entry DOI: 10.7270/Q2Z60SND |
More data for this
Ligand-Target Pair | |
Thyroid hormone receptor beta
(Homo sapiens (Human)) | BDBM50547822
(CHEMBL4787137)Show SMILES COc1cc(cc2nc(NCc3cccc(Cl)c3)oc12)C(=O)N1CC(C)CCC1CCO | 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 | 4.30 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01035
BindingDB Entry DOI: 10.7270/Q2Z60SND |
More data for this
Ligand-Target Pair | |
Delta-type opioid receptor/Kappa-type opioid receptor/Mu-type opioid receptor/Sigma non-opioid intracellular receptor 1
(Rattus norvegicus (rat)-RAT) | BDBM50000092
((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...)Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O |r,c:16,TLB:13:12:8.9.10:3.2.1| Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
PubMed
| n/a | n/a | 4.5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Inhibition of [3H]-Naloxone binding to rat brain membrane without NaCl |
J Med Chem 26: 42-50 (1983)
BindingDB Entry DOI: 10.7270/Q23X88VD |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
P2X purinoceptor 4
(Homo sapiens (Human)) | BDBM50506173
(CHEMBL4589444)Show SMILES NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2Cl)ccc1OCC1CCC1 Show InChI InChI=1S/C19H21ClN2O4S/c20-16-7-2-1-6-14(16)10-19(23)22-15-8-9-17(18(11-15)27(21,24)25)26-12-13-4-3-5-13/h1-2,6-9,11,13H,3-5,10,12H2,(H,22,23)(H2,21,24,25) | KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Bayer AG
Curated by ChEMBL
| Assay Description
Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed as inhibition of Bz-ATP-induced calcium influx incubated for 30 mins a... |
J Med Chem 62: 11194-11217 (2019)
Article DOI: 10.1021/acs.jmedchem.9b01304
BindingDB Entry DOI: 10.7270/Q2M048RW |
More data for this
Ligand-Target Pair | |
Search and Browse
