Found 477 hits with Last Name = 'calder' and Initial = 'm' 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 |
5-hydroxytryptamine receptor 3A/3B
(Rattus norvegicus-RAT) | BDBM50108392
((3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-I...)Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c[nH]c2ccccc12 |r,THB:9:7:4.3:1| Show InChI InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13+ | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
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CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem
Patents
Similars
| PDB PubMed
| 3.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Navarra
Curated by ChEMBL
| Assay Description Displacement of binding of [3H]-BRL 43694 to 5-hydroxytryptamine 3 receptor in rat cerebral cortex |
J Med Chem 36: 2745-50 (1993)
BindingDB Entry DOI: 10.7270/Q2FX7B2N |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
5-hydroxytryptamine receptor 3A/3B
(Rattus norvegicus-RAT) | BDBM85330
(CAS_68647 | NSC_68647 | ONDANSETRON | Ondansetron ...)Show InChI InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3 | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| Purchase
DrugBank MCE KEGG PC cid PC sid PDB UniChem
Similars
| PDB PubMed
| 6.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Navarra
Curated by ChEMBL
| Assay Description Displacement of binding of [3H]-BRL 43694 to 5-hydroxytryptamine 3 receptor in rat cerebral cortex |
J Med Chem 36: 2745-50 (1993)
BindingDB Entry DOI: 10.7270/Q2FX7B2N |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
5-hydroxytryptamine receptor 3A/3B
(Rattus norvegicus-RAT) | BDBM50045582
(3-(4-Allyl-piperazin-1-yl)-quinoxaline-2-carbonitr...)Show InChI InChI=1S/C16H17N5/c1-2-7-20-8-10-21(11-9-20)16-15(12-17)18-13-5-3-4-6-14(13)19-16/h2-6H,1,7-11H2 | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| Purchase
CHEMBL MCE PC cid PC sid UniChem
Similars
| PubMed
| 8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Navarra
Curated by ChEMBL
| Assay Description Displacement of binding of [3H]-BRL 43694 to 5-hydroxytryptamine 3 receptor in rat cerebral cortex |
J Med Chem 36: 2745-50 (1993)
BindingDB Entry DOI: 10.7270/Q2FX7B2N |
More data for this Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50582755
(CHEMBL5083565)Show SMILES [H][C@@]12CC[C@H](O[C@]1([H])[C@H](O)[C@@H](OCc1ccc(F)cc1)[C@@H](O[C@H](C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)O2)c1ccccc1 |r| | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 22 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Displacement of [125I]SP from human NK1R expressed in U373 MG cells assessed as inhibitory constant incubated for 30 mins by radioligand binding assa... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00793 BindingDB Entry DOI: 10.7270/Q2C53QQ0 |
More data for this Ligand-Target Pair | |
5-hydroxytryptamine receptor 3A/3B
(Rattus norvegicus-RAT) | BDBM50045585
(3-(4-Propyl-piperazin-1-yl)-quinoxaline-2-carbonit...)Show InChI InChI=1S/C16H19N5/c1-2-7-20-8-10-21(11-9-20)16-15(12-17)18-13-5-3-4-6-14(13)19-16/h3-6H,2,7-11H2,1H3 | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| 40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Navarra
Curated by ChEMBL
| Assay Description Displacement of binding of [3H]-BRL 43694 to 5-hydroxytryptamine 3 receptor in rat cerebral cortex |
J Med Chem 36: 2745-50 (1993)
BindingDB Entry DOI: 10.7270/Q2FX7B2N |
More data for this Ligand-Target Pair | |
5-hydroxytryptamine receptor 3A/3B
(Rattus norvegicus-RAT) | BDBM50045583
(3-Piperazin-1-yl-quinoxaline-2-carbonitrile | CHEM...)Show InChI InChI=1S/C13H13N5/c14-9-12-13(18-7-5-15-6-8-18)17-11-4-2-1-3-10(11)16-12/h1-4,15H,5-8H2 | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| 90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Navarra
Curated by ChEMBL
| Assay Description Displacement of binding of [3H]-BRL 43694 to 5-hydroxytryptamine 3 receptor in rat cerebral cortex |
J Med Chem 36: 2745-50 (1993)
BindingDB Entry DOI: 10.7270/Q2FX7B2N |
More data for this Ligand-Target Pair | |
5-hydroxytryptamine receptor 3A/3B
(Rattus norvegicus-RAT) | BDBM50045586
(3-(4-Ethyl-piperazin-1-yl)-quinoxaline-2-carbonitr...)Show InChI InChI=1S/C15H17N5/c1-2-19-7-9-20(10-8-19)15-14(11-16)17-12-5-3-4-6-13(12)18-15/h3-6H,2,7-10H2,1H3 | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| 100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Navarra
Curated by ChEMBL
| Assay Description Displacement of binding of [3H]-BRL 43694 to 5-hydroxytryptamine 3 receptor in rat cerebral cortex |
J Med Chem 36: 2745-50 (1993)
BindingDB Entry DOI: 10.7270/Q2FX7B2N |
More data for this Ligand-Target Pair | |
Trypanothione reductase
(Leishmania infantum) | BDBM50612874
(CHEMBL5269349)Show SMILES OC(=O)C(F)(F)F.[O-]S(=O)(=O)C(F)(F)F.C[n+]1nn(cc1CCCCN)-c1ccc(-c2nc(CCc3ccc(cc3)-c3ccccc3)cs2)c(OCCN2CCNC2=O)c1 | PDB MMDB
KEGG
UniProtKB/TrEMBL
B.MOAD GoogleScholar AffyNet
| PC cid PC sid UniChem
| | 200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this Ligand-Target Pair | |
5-hydroxytryptamine receptor 1A/1B/1D/1F
(RAT-Rattus norvegicus (rat)-Rattus norvegicus (Rat...) | BDBM50045583
(3-Piperazin-1-yl-quinoxaline-2-carbonitrile | CHEM...)Show InChI InChI=1S/C13H13N5/c14-9-12-13(18-7-5-15-6-8-18)17-11-4-2-1-3-10(11)16-12/h1-4,15H,5-8H2 | PDB MMDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| 345 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Navarra
Curated by ChEMBL
| Assay Description Displacement of binding of [3H]-5-HT to 5-hydroxytryptamine 1 receptor in rat cerebral cortex |
J Med Chem 36: 2745-50 (1993)
BindingDB Entry DOI: 10.7270/Q2FX7B2N |
More data for this Ligand-Target Pair | |
5-hydroxytryptamine receptor 1A/1B/1D/1F
(RAT-Rattus norvegicus (rat)-Rattus norvegicus (Rat...) | BDBM50045586
(3-(4-Ethyl-piperazin-1-yl)-quinoxaline-2-carbonitr...)Show InChI InChI=1S/C15H17N5/c1-2-19-7-9-20(10-8-19)15-14(11-16)17-12-5-3-4-6-13(12)18-15/h3-6H,2,7-10H2,1H3 | PDB MMDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| >1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Navarra
Curated by ChEMBL
| Assay Description Displacement of binding of [3H]-5-HT to 5-hydroxytryptamine 1 receptor in rat cerebral cortex |
J Med Chem 36: 2745-50 (1993)
BindingDB Entry DOI: 10.7270/Q2FX7B2N |
More data for this Ligand-Target Pair | |
5-hydroxytryptamine receptor 1A/1B/1D/1F
(RAT-Rattus norvegicus (rat)-Rattus norvegicus (Rat...) | BDBM85330
(CAS_68647 | NSC_68647 | ONDANSETRON | Ondansetron ...)Show InChI InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3 | PDB MMDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| Purchase
DrugBank MCE KEGG PC cid PC sid PDB UniChem
Similars
| PubMed
| >1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Navarra
Curated by ChEMBL
| Assay Description Displacement of binding of [3H]5-HT to 5-hydroxytryptamine 1 receptor in rat cerebral cortex |
J Med Chem 36: 2745-50 (1993)
BindingDB Entry DOI: 10.7270/Q2FX7B2N |
More data for this Ligand-Target Pair | |
5-hydroxytryptamine receptor 1A/1B/1D/1F
(RAT-Rattus norvegicus (rat)-Rattus norvegicus (Rat...) | BDBM50045585
(3-(4-Propyl-piperazin-1-yl)-quinoxaline-2-carbonit...)Show InChI InChI=1S/C16H19N5/c1-2-7-20-8-10-21(11-9-20)16-15(12-17)18-13-5-3-4-6-14(13)19-16/h3-6H,2,7-11H2,1H3 | PDB MMDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| >1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Navarra
Curated by ChEMBL
| Assay Description Displacement of binding of [3H]-5-HT to 5-hydroxytryptamine 1 receptor in rat cerebral cortex |
J Med Chem 36: 2745-50 (1993)
BindingDB Entry DOI: 10.7270/Q2FX7B2N |
More data for this Ligand-Target Pair | |
5-hydroxytryptamine receptor 1A/1B/1D/1F
(RAT-Rattus norvegicus (rat)-Rattus norvegicus (Rat...) | BDBM50045582
(3-(4-Allyl-piperazin-1-yl)-quinoxaline-2-carbonitr...)Show InChI InChI=1S/C16H17N5/c1-2-7-20-8-10-21(11-9-20)16-15(12-17)18-13-5-3-4-6-14(13)19-16/h2-6H,1,7-11H2 | PDB MMDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| Purchase
CHEMBL MCE PC cid PC sid UniChem
Similars
| PubMed
| >1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Navarra
Curated by ChEMBL
| Assay Description Displacement of binding of [3H]-5-HT to 5-hydroxytryptamine 1 receptor in rat cerebral cortex |
J Med Chem 36: 2745-50 (1993)
BindingDB Entry DOI: 10.7270/Q2FX7B2N |
More data for this Ligand-Target Pair | |
5-hydroxytryptamine receptor 1A/1B/1D/1F
(RAT-Rattus norvegicus (rat)-Rattus norvegicus (Rat...) | BDBM50108392
((3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-I...)Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c[nH]c2ccccc12 |r,THB:9:7:4.3:1| Show InChI InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13+ | PDB MMDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| Purchase
CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem
Patents
Similars
| PubMed
| >1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Navarra
Curated by ChEMBL
| Assay Description Displacement of binding of [3H]-5-HT to 5-hydroxytryptamine 1 receptor in rat cerebral cortex |
J Med Chem 36: 2745-50 (1993)
BindingDB Entry DOI: 10.7270/Q2FX7B2N |
More data for this Ligand-Target Pair | |
Trypanothione reductase
(Leishmania infantum) | BDBM50612874
(CHEMBL5269349)Show SMILES OC(=O)C(F)(F)F.[O-]S(=O)(=O)C(F)(F)F.C[n+]1nn(cc1CCCCN)-c1ccc(-c2nc(CCc3ccc(cc3)-c3ccccc3)cs2)c(OCCN2CCNC2=O)c1 | PDB MMDB
KEGG
UniProtKB/TrEMBL
B.MOAD GoogleScholar AffyNet
| PC cid PC sid UniChem
| | 1.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this Ligand-Target Pair | |
Trypanothione reductase
(Leishmania infantum) | BDBM50612872
(CHEMBL5284653)Show SMILES OC(=O)C(F)(F)F.[O-]S(=O)(=O)C(F)(F)F.C[n+]1nn(cc1CCCCN)-c1ccc(-c2nc(CCc3ccccc3)cs2)c(OCCN2CCNC2=O)c1 | PDB MMDB
KEGG
UniProtKB/TrEMBL
B.MOAD GoogleScholar AffyNet
| PC cid PC sid UniChem
| | 7.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50220136
(3-[2-{1-[3,5-di(trifluoromethyl)phenyl]ethoxy}-3-(...)Show SMILES C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL DrugBank MCE PC cid PC sid UniChem
Patents
Similars
| DrugBank Article PubMed
| n/a | n/a | 1.40 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Antagonist activity at NK1R (unknown origin) in presence of endogenous SP ligand preincubated for 10 mins followed by 30 min incubation with antagoni... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00793 BindingDB Entry DOI: 10.7270/Q2C53QQ0 |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase 8
(Homo sapiens (Human)) | BDBM50163767
(CHEMBL3798944)Show SMILES CC(C)(O)Cn1cc(cn1)-c1ccc(cc1)-c1cncc(Cl)c1N1CCC2(CCNC2=O)CC1 Show InChI InChI=1S/C26H30ClN5O2/c1-25(2,34)17-32-16-20(13-30-32)18-3-5-19(6-4-18)21-14-28-15-22(27)23(21)31-11-8-26(9-12-31)7-10-29-24(26)33/h3-6,13-16,34H,7-12,17H2,1-2H3,(H,29,33) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 1.60 | n/a | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay |
J Med Chem 59: 1078-101 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01685 BindingDB Entry DOI: 10.7270/Q29025P6 |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase 8
(Homo sapiens (Human)) | BDBM50163774
(CHEMBL3797855)Show SMILES Nc1n[nH]c2cc(ccc12)-c1cncc(Cl)c1N1CCC2(CCNC2=O)CC1 Show InChI InChI=1S/C20H21ClN6O/c21-15-11-23-10-14(12-1-2-13-16(9-12)25-26-18(13)22)17(15)27-7-4-20(5-8-27)3-6-24-19(20)28/h1-2,9-11H,3-8H2,(H,24,28)(H3,22,25,26) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 1.70 | n/a | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay |
J Med Chem 59: 1078-101 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01685 BindingDB Entry DOI: 10.7270/Q29025P6 |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase 8
(Homo sapiens (Human)) | BDBM50163857
(CHEMBL3798853)Show SMILES CN1c2ccc(cc2CS1(=O)=O)-c1cnc(N)c(Cl)c1N1CCC2(CNC(=O)O2)CC1 Show InChI InChI=1S/C20H22ClN5O4S/c1-25-15-3-2-12(8-13(15)10-31(25,28)29)14-9-23-18(22)16(21)17(14)26-6-4-20(5-7-26)11-24-19(27)30-20/h2-3,8-9H,4-7,10-11H2,1H3,(H2,22,23)(H,24,27) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 1.90 | n/a | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay |
J Med Chem 59: 1078-101 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01685 BindingDB Entry DOI: 10.7270/Q29025P6 |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase 8
(Homo sapiens (Human)) | BDBM50163854
(CHEMBL3799581)Show SMILES Nc1n[nH]c2cc(ccc12)-c1cnc(N)c(Cl)c1N1CCC2(CCNC2=O)CC1 Show InChI InChI=1S/C20H22ClN7O/c21-15-16(28-7-4-20(5-8-28)3-6-24-19(20)29)13(10-25-18(15)23)11-1-2-12-14(9-11)26-27-17(12)22/h1-2,9-10H,3-8H2,(H2,23,25)(H,24,29)(H3,22,26,27) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 2.10 | n/a | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay |
J Med Chem 59: 1078-101 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01685 BindingDB Entry DOI: 10.7270/Q29025P6 |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase 8
(Homo sapiens (Human)) | BDBM50163855
(CHEMBL3799212)Show SMILES CN1c2ccc(cc2CS1(=O)=O)-c1cnc(N)c(Cl)c1N1CCC2(CCNC2=O)CC1 Show InChI InChI=1S/C21H24ClN5O3S/c1-26-16-3-2-13(10-14(16)12-31(26,29)30)15-11-25-19(23)17(22)18(15)27-8-5-21(6-9-27)4-7-24-20(21)28/h2-3,10-11H,4-9,12H2,1H3,(H2,23,25)(H,24,28) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 2.30 | n/a | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay |
J Med Chem 59: 1078-101 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01685 BindingDB Entry DOI: 10.7270/Q29025P6 |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase 8
(Homo sapiens (Human)) | BDBM50163777
(CHEMBL3799307)Show SMILES CN1c2ccc(cc2CS1(=O)=O)-c1cncc(Cl)c1N1CCC2(CNC(=O)O2)CC1 Show InChI InChI=1S/C20H21ClN4O4S/c1-24-17-3-2-13(8-14(17)11-30(24,27)28)15-9-22-10-16(21)18(15)25-6-4-20(5-7-25)12-23-19(26)29-20/h2-3,8-10H,4-7,11-12H2,1H3,(H,23,26) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid PDB UniChem
Patents
Similars
| PDB Article PubMed
| n/a | n/a | 2.30 | n/a | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay |
J Med Chem 59: 1078-101 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01685 BindingDB Entry DOI: 10.7270/Q29025P6 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Cyclin-dependent kinase 8
(Homo sapiens (Human)) | BDBM50163795
(CHEMBL3798382)Show SMILES Cn1ncc2cc(ccc12)-c1cnc(N)c(Cl)c1N1CCC2(CCNC2=O)CC1 Show InChI InChI=1S/C21H23ClN6O/c1-27-16-3-2-13(10-14(16)11-26-27)15-12-25-19(23)17(22)18(15)28-8-5-21(6-9-28)4-7-24-20(21)29/h2-3,10-12H,4-9H2,1H3,(H2,23,25)(H,24,29) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 2.30 | n/a | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay |
J Med Chem 59: 1078-101 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01685 BindingDB Entry DOI: 10.7270/Q29025P6 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Cyclin-dependent kinase 8
(Homo sapiens (Human)) | BDBM50163771
(CHEMBL3800311)Show SMILES Clc1cncc(-c2ccc3NS(=O)(=O)Cc3c2)c1N1CCC2(CCNC2=O)CC1 Show InChI InChI=1S/C20H21ClN4O3S/c21-16-11-22-10-15(13-1-2-17-14(9-13)12-29(27,28)24-17)18(16)25-7-4-20(5-8-25)3-6-23-19(20)26/h1-2,9-11,24H,3-8,12H2,(H,23,26) | PDB
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 | 2.40 | n/a | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay |
J Med Chem 59: 1078-101 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01685 BindingDB Entry DOI: 10.7270/Q29025P6 |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase 8
(Homo sapiens (Human)) | BDBM50163772
(CHEMBL3797571)Show SMILES CN1c2ccc(cc2CS1(=O)=O)-c1cncc(Cl)c1N1CCC2(CCNC2=O)CC1 Show InChI InChI=1S/C21H23ClN4O3S/c1-25-18-3-2-14(10-15(18)13-30(25,28)29)16-11-23-12-17(22)19(16)26-8-5-21(6-9-26)4-7-24-20(21)27/h2-3,10-12H,4-9,13H2,1H3,(H,24,27) | PDB
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 | 2.40 | n/a | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay |
J Med Chem 59: 1078-101 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01685 BindingDB Entry DOI: 10.7270/Q29025P6 |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase 8
(Homo sapiens (Human)) | BDBM50163781
(CHEMBL3798987)Show SMILES CN1c2ccc(cc2CS1(=O)=O)-c1cncc(Cl)c1N1CCC2(CC1)NC(=O)NC2=O Show InChI InChI=1S/C20H20ClN5O4S/c1-25-16-3-2-12(8-13(16)11-31(25,29)30)14-9-22-10-15(21)17(14)26-6-4-20(5-7-26)18(27)23-19(28)24-20/h2-3,8-10H,4-7,11H2,1H3,(H2,23,24,27,28) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL 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 |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay |
J Med Chem 59: 1078-101 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01685 BindingDB Entry DOI: 10.7270/Q29025P6 |
More data for this Ligand-Target Pair | |
D(2) dopamine receptor
(Rattus norvegicus (rat)) | BDBM21398
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
GoogleScholar AffyNet
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CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem
Patents
Similars
| PubMed
| n/a | n/a | 2.5 | n/a | n/a | n/a | n/a | n/a | n/a |
CIFA Universidad de Navarra
Curated by ChEMBL
| Assay Description Displacement of [3H]spiroperidol from D2 dopamine receptor |
J Med Chem 37: 1320-5 (1994)
BindingDB Entry DOI: 10.7270/Q2PR7WNB |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase 8
(Homo sapiens (Human)) | BDBM50163755
(CHEMBL3799396)Show SMILES CN1c2ccc(cc2CS1(=O)=O)-c1cncc(Cl)c1N1CCC2(CC1)C(C)=NNC2=O |c:30| Show InChI InChI=1S/C21H22ClN5O3S/c1-13-21(20(28)25-24-13)5-7-27(8-6-21)19-16(10-23-11-17(19)22)14-3-4-18-15(9-14)12-31(29,30)26(18)2/h3-4,9-11H,5-8,12H2,1-2H3,(H,25,28) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 2.70 | n/a | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay |
J Med Chem 59: 1078-101 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01685 BindingDB Entry DOI: 10.7270/Q29025P6 |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase 8
(Homo sapiens (Human)) | BDBM50163789
(CHEMBL3799824)Show SMILES CNc1n[nH]c2cc(ccc12)-c1cncc(Cl)c1N1CCC2(CCNC2=O)CC1 Show InChI InChI=1S/C21H23ClN6O/c1-23-19-14-3-2-13(10-17(14)26-27-19)15-11-24-12-16(22)18(15)28-8-5-21(6-9-28)4-7-25-20(21)29/h2-3,10-12H,4-9H2,1H3,(H,25,29)(H2,23,26,27) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 2.80 | n/a | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay |
J Med Chem 59: 1078-101 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01685 BindingDB Entry DOI: 10.7270/Q29025P6 |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase 8
(Homo sapiens (Human)) | BDBM50163784
(CHEMBL3798804)Show SMILES Cn1cc(cn1)-c1ccc(cc1)-c1cnc(N)c(Cl)c1N1CCC2(CC1)NC(=O)NC2=O Show InChI InChI=1S/C22H22ClN7O2/c1-29-12-15(10-26-29)13-2-4-14(5-3-13)16-11-25-19(24)17(23)18(16)30-8-6-22(7-9-30)20(31)27-21(32)28-22/h2-5,10-12H,6-9H2,1H3,(H2,24,25)(H2,27,28,31,32) | PDB
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 | 2.80 | n/a | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay |
J Med Chem 59: 1078-101 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01685 BindingDB Entry DOI: 10.7270/Q29025P6 |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase 8
(Homo sapiens (Human)) | BDBM50163790
(CHEMBL3799592)Show SMILES Cn1nc(N)c2ccc(cc12)-c1cncc(Cl)c1N1CCC2(CCNC2=O)CC1 Show InChI InChI=1S/C21H23ClN6O/c1-27-17-10-13(2-3-14(17)19(23)26-27)15-11-24-12-16(22)18(15)28-8-5-21(6-9-28)4-7-25-20(21)29/h2-3,10-12H,4-9H2,1H3,(H2,23,26)(H,25,29) | PDB
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 | 3.20 | n/a | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay |
J Med Chem 59: 1078-101 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01685 BindingDB Entry DOI: 10.7270/Q29025P6 |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase 8
(Homo sapiens (Human)) | BDBM50163850
(CHEMBL3798726)Show SMILES CN1c2ccc(cc2CS1(=O)=O)-c1cncc(c1N1CCC2(CCNC2=O)CC1)C(F)(F)F Show InChI InChI=1S/C22H23F3N4O3S/c1-28-18-3-2-14(10-15(18)13-33(28,31)32)16-11-26-12-17(22(23,24)25)19(16)29-8-5-21(6-9-29)4-7-27-20(21)30/h2-3,10-12H,4-9,13H2,1H3,(H,27,30) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 3.30 | n/a | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay |
J Med Chem 59: 1078-101 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01685 BindingDB Entry DOI: 10.7270/Q29025P6 |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase 8
(Homo sapiens (Human)) | BDBM50163785
(CHEMBL3797440)Show SMILES CN1c2ccc(cc2CS1(=O)=O)-c1cnc(N)c(F)c1N1CCC2(CCNC2=O)CC1 Show InChI InChI=1S/C21H24FN5O3S/c1-26-16-3-2-13(10-14(16)12-31(26,29)30)15-11-25-19(23)17(22)18(15)27-8-5-21(6-9-27)4-7-24-20(21)28/h2-3,10-11H,4-9,12H2,1H3,(H2,23,25)(H,24,28) | PDB
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 | 3.30 | n/a | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay |
J Med Chem 59: 1078-101 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01685 BindingDB Entry DOI: 10.7270/Q29025P6 |
More data for this Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50456631
(CHEMBL4206396)Show SMILES COc1ccccc1CN[C@@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1 |r,wU:17.20,wD:10.10,(49.3,-11.06,;50.06,-12.4,;51.6,-12.41,;52.36,-13.75,;53.9,-13.76,;54.68,-12.41,;53.91,-11.08,;52.38,-11.08,;51.62,-9.75,;52.39,-8.42,;51.63,-7.08,;50.11,-7.08,;49.34,-5.74,;50.11,-4.42,;51.64,-4.43,;50.54,-5.41,;51.48,-6.35,;52.4,-5.76,;53.94,-5.76,;54.72,-4.44,;56.26,-4.45,;57.03,-3.12,;56.27,-1.78,;54.72,-1.78,;53.95,-3.11,;54.71,-7.1,;53.93,-8.43,;54.69,-9.77,;56.24,-9.78,;57.01,-8.44,;56.24,-7.1,)| Show InChI InChI=1S/C28H32N2O/c1-31-25-15-9-8-14-24(25)20-29-27-23-16-18-30(19-17-23)28(27)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,23,26-29H,16-20H2,1H3/t27-,28+/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
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PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 3.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Sevilla
Curated by ChEMBL
| Assay Description Antagonist activity at His6-tagged NK1 receptor (unknown origin) expressed in CHO cells assessed as inhibition of substance-P-induced IP1 accumulatio... |
Eur J Med Chem 138: 644-660 (2017)
Article DOI: 10.1016/j.ejmech.2017.06.056 BindingDB Entry DOI: 10.7270/Q2930WSH |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase 8
(Homo sapiens (Human)) | BDBM50163773
(CHEMBL3797317)Show SMILES CN1c2cc(ccc2CS1(=O)=O)-c1cncc(Cl)c1N1CCC2(CCNC2=O)CC1 Show InChI InChI=1S/C21H23ClN4O3S/c1-25-18-10-14(2-3-15(18)13-30(25,28)29)16-11-23-12-17(22)19(16)26-8-5-21(6-9-26)4-7-24-20(21)27/h2-3,10-12H,4-9,13H2,1H3,(H,24,27) | PDB
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 | 3.70 | n/a | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay |
J Med Chem 59: 1078-101 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01685 BindingDB Entry DOI: 10.7270/Q29025P6 |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase 8
(Homo sapiens (Human)) | BDBM50163765
(CHEMBL3799116)Show SMILES CN1c2ccc(cc2CS1(=O)=O)-c1cncc(F)c1N1CCC2(CCNC2=O)CC1 Show InChI InChI=1S/C21H23FN4O3S/c1-25-18-3-2-14(10-15(18)13-30(25,28)29)16-11-23-12-17(22)19(16)26-8-5-21(6-9-26)4-7-24-20(21)27/h2-3,10-12H,4-9,13H2,1H3,(H,24,27) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 3.80 | n/a | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay |
J Med Chem 59: 1078-101 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01685 BindingDB Entry DOI: 10.7270/Q29025P6 |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase 8
(Homo sapiens (Human)) | BDBM50163779
(CHEMBL3798632)Show SMILES Cn1cc(cn1)-c1ccc(cc1)-c1cncc(Cl)c1N1CCC2(CC1)NCNC2=O Show InChI InChI=1S/C22H23ClN6O/c1-28-13-17(10-27-28)15-2-4-16(5-3-15)18-11-24-12-19(23)20(18)29-8-6-22(7-9-29)21(30)25-14-26-22/h2-5,10-13,26H,6-9,14H2,1H3,(H,25,30) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 3.90 | n/a | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay |
J Med Chem 59: 1078-101 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01685 BindingDB Entry DOI: 10.7270/Q29025P6 |
More data for this Ligand-Target Pair | |
DNA polymerase theta
(Homo sapiens) | BDBM50591272
(CHEMBL5208956)Show SMILES CN(C(=O)[C@@H]1COC(=O)N1c1cc(cc(C)n1)C(F)(F)F)c1ccc(F)c(C)c1F |r| | PDB
KEGG
UniProtKB/SwissProt
GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 4.10 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01142 BindingDB Entry DOI: 10.7270/Q2Z03D46 |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase 8
(Homo sapiens (Human)) | BDBM50163783
(CHEMBL3799679)Show SMILES Cn1cc(cn1)-c1ccc(cc1)-c1cncc(Cl)c1N1CCC2(CC1)NC(=O)CNC2=O Show InChI InChI=1S/C23H23ClN6O2/c1-29-14-17(10-27-29)15-2-4-16(5-3-15)18-11-25-12-19(24)21(18)30-8-6-23(7-9-30)22(32)26-13-20(31)28-23/h2-5,10-12,14H,6-9,13H2,1H3,(H,26,32)(H,28,31) | PDB
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 | 4.20 | n/a | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay |
J Med Chem 59: 1078-101 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01685 BindingDB Entry DOI: 10.7270/Q29025P6 |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase 8
(Homo sapiens (Human)) | BDBM50163848
(CHEMBL3800037)Show SMILES CN1c2ccc(cc2CS1(=O)=O)-c1cncc(F)c1N1CCC2(CNC(=O)O2)CC1 Show InChI InChI=1S/C20H21FN4O4S/c1-24-17-3-2-13(8-14(17)11-30(24,27)28)15-9-22-10-16(21)18(15)25-6-4-20(5-7-25)12-23-19(26)29-20/h2-3,8-10H,4-7,11-12H2,1H3,(H,23,26) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 4.30 | n/a | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay |
J Med Chem 59: 1078-101 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01685 BindingDB Entry DOI: 10.7270/Q29025P6 |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase 8
(Homo sapiens (Human)) | BDBM50163782
(CHEMBL3797495)Show SMILES CN1c2ccc(cc2CS1(=O)=O)-c1cncc(Cl)c1N1CCC2(CC1)N=C(C)NC2=O |t:29| Show InChI InChI=1S/C21H22ClN5O3S/c1-13-24-20(28)21(25-13)5-7-27(8-6-21)19-16(10-23-11-17(19)22)14-3-4-18-15(9-14)12-31(29,30)26(18)2/h3-4,9-11H,5-8,12H2,1-2H3,(H,24,25,28) | PDB
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 | 4.5 | n/a | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay |
J Med Chem 59: 1078-101 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01685 BindingDB Entry DOI: 10.7270/Q29025P6 |
More data for this Ligand-Target Pair | |
Cyclin-C
(Homo sapiens (Human)) | BDBM50163795
(CHEMBL3798382)Show SMILES Cn1ncc2cc(ccc12)-c1cnc(N)c(Cl)c1N1CCC2(CCNC2=O)CC1 Show InChI InChI=1S/C21H23ClN6O/c1-27-16-3-2-13(10-14(16)11-26-27)15-12-25-19(23)17(22)18(15)28-8-5-21(6-9-28)4-7-24-20(21)29/h2-3,10-12H,4-9H2,1H3,(H2,23,25)(H,24,29) | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| Purchase
CHEMBL MCE PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 4.90 | n/a | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description Binding affinity to human CDK8 (1 to 464 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay |
J Med Chem 59: 1078-101 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01685 BindingDB Entry DOI: 10.7270/Q29025P6 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Cyclin-dependent kinase 8
(Homo sapiens (Human)) | BDBM50163852
(CHEMBL3797558)Show SMILES Cn1cc(cn1)-c1ccc(cc1)-c1cnc(N)c(Cl)c1N1CCC2(CCNC2=O)CC1 Show InChI InChI=1S/C23H25ClN6O/c1-29-14-17(12-28-29)15-2-4-16(5-3-15)18-13-27-21(25)19(24)20(18)30-10-7-23(8-11-30)6-9-26-22(23)31/h2-5,12-14H,6-11H2,1H3,(H2,25,27)(H,26,31) | PDB
Reactome pathway 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 |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay |
J Med Chem 59: 1078-101 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01685 BindingDB Entry DOI: 10.7270/Q29025P6 |
More data for this Ligand-Target Pair | |
DNA polymerase theta
(Homo sapiens) | BDBM50591280
(CHEMBL5205456)Show SMILES CN(C(=O)[C@@H]1COC(=O)N1c1cc(cc(C)n1)C(F)(F)F)c1ccc(F)c(Cl)c1F |r| | PDB
KEGG
UniProtKB/SwissProt
GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 5.40 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01142 BindingDB Entry DOI: 10.7270/Q2Z03D46 |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase 8
(Homo sapiens (Human)) | BDBM50163766
(CHEMBL3798663)Show SMILES OCCn1cc(cn1)-c1ccc(cc1)-c1cncc(Cl)c1N1CCC2(CCNC2=O)CC1 Show InChI InChI=1S/C24H26ClN5O2/c25-21-15-26-14-20(22(21)29-9-6-24(7-10-29)5-8-27-23(24)32)18-3-1-17(2-4-18)19-13-28-30(16-19)11-12-31/h1-4,13-16,31H,5-12H2,(H,27,32) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 5.5 | n/a | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay |
J Med Chem 59: 1078-101 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01685 BindingDB Entry DOI: 10.7270/Q29025P6 |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase 8
(Homo sapiens (Human)) | BDBM50163786
(CHEMBL3797656)Show SMILES CN1c2ccc(cc2CS1(=O)=O)-c1cnc(N)c(F)c1N1CCC2(CNC(=O)O2)CC1 Show InChI InChI=1S/C20H22FN5O4S/c1-25-15-3-2-12(8-13(15)10-31(25,28)29)14-9-23-18(22)16(21)17(14)26-6-4-20(5-7-26)11-24-19(27)30-20/h2-3,8-9H,4-7,10-11H2,1H3,(H2,22,23)(H,24,27) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 5.5 | n/a | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay |
J Med Chem 59: 1078-101 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01685 BindingDB Entry DOI: 10.7270/Q29025P6 |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase 8
(Homo sapiens (Human)) | BDBM50163793
(CHEMBL3800080)Show SMILES CN1CNC(=O)C11CCN(CC1)c1c(Cl)cncc1-c1ccc(cc1)-c1cnn(C)c1 Show InChI InChI=1S/C23H25ClN6O/c1-28-15-26-22(31)23(28)7-9-30(10-8-23)21-19(12-25-13-20(21)24)17-5-3-16(4-6-17)18-11-27-29(2)14-18/h3-6,11-14H,7-10,15H2,1-2H3,(H,26,31) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 5.70 | n/a | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description Binding affinity to His-tagged CDK8 (unknown origin) after 60 mins by FRET based lanthascreen binding assay |
J Med Chem 59: 1078-101 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01685 BindingDB Entry DOI: 10.7270/Q29025P6 |
More data for this Ligand-Target Pair | |
DNA polymerase theta
(Homo sapiens) | BDBM50591283
(CHEMBL5190089)Show SMILES CN(C(=O)[C@@H]1[C@H](O)CC(=O)N1c1cc(cc(C)n1)C(F)(F)F)c1ccc(F)c(Cl)c1 |r| | PDB
KEGG
UniProtKB/SwissProt
GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 5.90 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01142 BindingDB Entry DOI: 10.7270/Q2Z03D46 |
More data for this Ligand-Target Pair | |
DNA polymerase theta
(Homo sapiens) | BDBM50591246
(CHEMBL5175531)Show SMILES CN(C(=O)[C@@H]1CCC(=O)N1c1cc(cc(C)n1)C(F)(F)F)c1cccc(C)c1 |r| | PDB
KEGG
UniProtKB/SwissProt
GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 6.80 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01142 BindingDB Entry DOI: 10.7270/Q2Z03D46 |
More data for this Ligand-Target Pair | |