Found 684 hits with Last Name = 'cuozzo' and Initial = 'jw' 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 |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50568221
(CHEMBL4854947)Show SMILES CNC(=O)[C@@H](Cc1ccc(cc1)C#N)NC(=O)[C@@H](NC(=O)[C@]1(C)CO1)[C@@H](C)OC(C)(C)C |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
| 1.25E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of recombinant human N-terminal His-tagged BTK expressed in baculovirus infected in Sf9 cells assessed as inhibitory constant incubated fo... |
Citation and Details
Article DOI: 10.1016/j.bmc.2021.116223 BindingDB Entry DOI: 10.7270/Q2M04964 |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50568222
(CHEMBL4867490)Show SMILES CNC(=O)[C@@H](Cc1ccc(cc1)C#N)NC(=O)[C@@H](NC(=O)[C@@H]1CO1)c1ccccc1 |r| | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 1.93E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of recombinant human N-terminal His-tagged BTK expressed in baculovirus infected in Sf9 cells assessed as inhibitory constant incubated fo... |
Citation and Details
Article DOI: 10.1016/j.bmc.2021.116223 BindingDB Entry DOI: 10.7270/Q2M04964 |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50568220
(CHEMBL4873655)Show SMILES CNC(=O)[C@H]1Cc2c(CN1C(=O)C[C@@H](Cc1cccc(F)c1)NC(=O)C1CO1)[nH]c1ccccc21 |r| | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 9.27E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of recombinant human N-terminal His-tagged BTK expressed in baculovirus infected in Sf9 cells assessed as inhibitory constant incubated fo... |
Citation and Details
Article DOI: 10.1016/j.bmc.2021.116223 BindingDB Entry DOI: 10.7270/Q2M04964 |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM225238
(BTK inhibitor, 3)Show SMILES CNC(=O)[C@H]1Cc2c(CN1C(=O)c1occc1CNc1ccc3nccnc3c1)[nH]c1ccccc21 |r| | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid PDB UniChem
| PDB Article PubMed
| n/a | n/a | 0.550 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of recombinant wild type human N-terminal His6-tagged BTK expressed in baculovirus incubated for 20 mins by TR-FRET based competitive bind... |
Citation and Details
Article DOI: 10.1016/j.bmc.2021.116223 BindingDB Entry DOI: 10.7270/Q2M04964 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM225238
(BTK inhibitor, 3)Show SMILES CNC(=O)[C@H]1Cc2c(CN1C(=O)c1occc1CNc1ccc3nccnc3c1)[nH]c1ccccc21 |r| | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid PDB UniChem
| PDB Article PubMed
| n/a | n/a | 0.550 | n/a | n/a | n/a | n/a | n/a | 30 |
X-Chem Pharmaceuticals
| Assay Description The BTK time-resolved FRET-based competitive binding assay and cell-based BTK assays have been previously described.[Xu et al., J.Pharmacol. Exp. The... |
Chembiochem 18: 864-871 (2017)
Article DOI: 10.1002/cbic.201600573 BindingDB Entry DOI: 10.7270/Q22J69Q5 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Collagenase 3
(Homo sapiens (Human)) | BDBM50168737
((2R,3R)-1-[4-(2-Chloro-4-fluoro-benzyloxy)-benzene...)Show SMILES C[C@@]1(O)CCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1 Show InChI InChI=1S/C20H22ClFN2O6S/c1-20(26)9-2-10-24(18(20)19(25)23-27)31(28,29)16-7-5-15(6-8-16)30-12-13-3-4-14(22)11-17(13)21/h3-8,11,18,26-27H,2,9-10,12H2,1H3,(H,23,25)/t18-,20+/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 0.900 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description Inhibition of MMP-13 using 5-FAM-TPGPLGL[Dap- (DNP)]ARRK(5-TAMRA)-amide as substrate after 45 mins |
J Med Chem 55: 7061-79 (2012)
Article DOI: 10.1021/jm300449x BindingDB Entry DOI: 10.7270/Q2RX9D6T |
More data for this Ligand-Target Pair | |
Bifunctional epoxide hydrolase 2
(Homo sapiens (Human)) | BDBM50559893
(CHEMBL4749356)Show SMILES Fc1ccc(cc1)C(=O)N1CCC(CC1)C(=O)Nc1ccc(Sc2ccccc2Cl)cc1 | 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 |
TBA
| Assay Description Inhibition of His-tagged human recombinant soluble epoxide hydrolase pre-incubated for 15 mins before Epoxy-fluor7 substrate addition and measured af... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00452 BindingDB Entry DOI: 10.7270/Q26H4N4T |
More data for this Ligand-Target Pair | |
NAD-dependent protein deacetylase sirtuin-2
(Homo sapiens (Human)) | BDBM50431093
(CHEMBL2338810)Show SMILES CS(=O)(=O)NCCC1CCN(CC1)c1ncnc2cc(sc12)C(N)=O Show InChI InChI=1S/C15H21N5O3S2/c1-25(22,23)19-5-2-10-3-6-20(7-4-10)15-13-11(17-9-18-15)8-12(24-13)14(16)21/h8-10,19H,2-7H2,1H3,(H2,16,21) | PDB MMDB
NCI pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE MMDB PC cid PC sid PDB UniChem
Similars
| Article PubMed
| n/a | n/a | 1.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Sirtris a GSK Company
Curated by ChEMBL
| Assay Description Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate incubated for 20 mins prior to substrat... |
J Med Chem 56: 3666-79 (2013)
Article DOI: 10.1021/jm400204k BindingDB Entry DOI: 10.7270/Q2D50P9C |
More data for this Ligand-Target Pair | |
NAD-dependent protein deacetylase sirtuin-2
(Homo sapiens (Human)) | BDBM50431121
(CHEMBL2332037)Show SMILES CCNC(=O)c1cccc(c1)C(=O)NCCC1CCN(CC1)c1ncnc2cc(sc12)C(N)=O Show InChI InChI=1S/C24H28N6O3S/c1-2-26-23(32)16-4-3-5-17(12-16)24(33)27-9-6-15-7-10-30(11-8-15)22-20-18(28-14-29-22)13-19(34-20)21(25)31/h3-5,12-15H,2,6-11H2,1H3,(H2,25,31)(H,26,32)(H,27,33) | PDB MMDB
NCI pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 1.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Sirtris a GSK Company
Curated by ChEMBL
| Assay Description Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate incubated for 20 mins prior to substrat... |
J Med Chem 56: 3666-79 (2013)
Article DOI: 10.1021/jm400204k BindingDB Entry DOI: 10.7270/Q2D50P9C |
More data for this Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50574409
(CHEMBL4873534)Show SMILES Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCn3cc(COCCOc4cccc5C(=O)N(C6CCC(=O)NC6=O)C(=O)c45)nn3)cc2)c2ccc(O)cc12 | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 1.60 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Binding affinity to recombinant His-tagged ERalpha LBD (307 to 554 residue) (unknown origin) expressed in Escherichia coli preincubated for 15 mins f... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00127 BindingDB Entry DOI: 10.7270/Q26T0RG4 |
More data for this Ligand-Target Pair | |
Disintegrin and metalloproteinase domain-containing protein 17
(Homo sapiens (Human)) | BDBM50168737
((2R,3R)-1-[4-(2-Chloro-4-fluoro-benzyloxy)-benzene...)Show SMILES C[C@@]1(O)CCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1 Show InChI InChI=1S/C20H22ClFN2O6S/c1-20(26)9-2-10-24(18(20)19(25)23-27)31(28,29)16-7-5-15(6-8-16)30-12-13-3-4-14(22)11-17(13)21/h3-8,11,18,26-27H,2,9-10,12H2,1H3,(H,23,25)/t18-,20+/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 1.60 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description Inhibition of TACE using Mca-PLAQAV-Dpa-RSSSR-NH2 as substrate preincubated 15 mins measured every 30 sec for 30 mins |
J Med Chem 55: 7061-79 (2012)
Article DOI: 10.1021/jm300449x BindingDB Entry DOI: 10.7270/Q2RX9D6T |
More data for this Ligand-Target Pair | |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM50540028
(CHEMBL4635769)Show SMILES CN1CN(c2ccccc2)C2(CCN(CC2)C(=O)[C@H](NC(=O)c2cccc(C)c2F)C2CCCCC2)C1=O |r| Show InChI InChI=1S/C30H37FN4O3/c1-21-10-9-15-24(25(21)31)27(36)32-26(22-11-5-3-6-12-22)28(37)34-18-16-30(17-19-34)29(38)33(2)20-35(30)23-13-7-4-8-14-23/h4,7-10,13-15,22,26H,3,5-6,11-12,16-20H2,1-2H3,(H,32,36)/t26-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 1.60 | n/a | n/a | n/a | n/a | n/a | n/a |
X-Chem, Inc.
Curated by ChEMBL
| Assay Description Inhibition of C-terminal FLAG-tagged human autotaxin expressed in Freestyle 293 cells using synthetic substrate FS-3 by fluorescence based assay |
J Med Chem 63: 7840-7856 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00688 BindingDB Entry DOI: 10.7270/Q28D00T0 |
More data for this Ligand-Target Pair | |
NAD-dependent protein deacetylase sirtuin-2
(Homo sapiens (Human)) | BDBM50431118
(CHEMBL2332041)Show SMILES CC(C)(C)OC(=O)c1ccc(s1)C(=O)NCCC1CCN(CC1)c1ncnc2cc(sc12)C(N)=O Show InChI InChI=1S/C24H29N5O4S2/c1-24(2,3)33-23(32)17-5-4-16(34-17)22(31)26-9-6-14-7-10-29(11-8-14)21-19-15(27-13-28-21)12-18(35-19)20(25)30/h4-5,12-14H,6-11H2,1-3H3,(H2,25,30)(H,26,31) | PDB MMDB
NCI pathway KEGG
UniProtKB/SwissProt
B.MOAD 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 |
Sirtris a GSK Company
Curated by ChEMBL
| Assay Description Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate incubated for 20 mins prior to substrat... |
J Med Chem 56: 3666-79 (2013)
Article DOI: 10.1021/jm400204k BindingDB Entry DOI: 10.7270/Q2D50P9C |
More data for this Ligand-Target Pair | |
Mitogen-activated protein kinase kinase kinase 8
(Homo sapiens (Human)) | BDBM50173838
(4-(4-benzylphenylamino)-6-(2-morpholinoethylamino)...)Show SMILES N#Cc1cnc2cnc(NCCN3CCOCC3)cc2c1Nc1ccc(Cc2ccccc2)cc1 Show InChI InChI=1S/C28H28N6O/c29-18-23-19-31-26-20-32-27(30-10-11-34-12-14-35-15-13-34)17-25(26)28(23)33-24-8-6-22(7-9-24)16-21-4-2-1-3-5-21/h1-9,17,19-20H,10-16H2,(H,30,32)(H,31,33) | PDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research
Curated by ChEMBL
| Assay Description Inhibitory activity against human Tpl2 kinase via quantification of MEK phosphorylation |
Bioorg Med Chem Lett 15: 5288-92 (2005)
Article DOI: 10.1016/j.bmcl.2005.08.029 BindingDB Entry DOI: 10.7270/Q2JS9Q0M |
More data for this Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
(Homo sapiens (Human)) | BDBM50091691
(CHEMBL3582356)Show SMILES Cc1nnc(NS(=O)(=O)c2ccc(NCc3cc(cc(c3)-c3ccc4OCCOc4c3)C(O)=O)cc2)s1 Show InChI InChI=1S/C25H22N4O6S2/c1-15-27-28-25(36-15)29-37(32,33)21-5-3-20(4-6-21)26-14-16-10-18(12-19(11-16)24(30)31)17-2-7-22-23(13-17)35-9-8-34-22/h2-7,10-13,26H,8-9,14H2,1H3,(H,28,29)(H,30,31) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description Inhibition of PI3Kgamma (unknown origin) |
ACS Med Chem Lett 6: 531-6 (2015)
Article DOI: 10.1021/acsmedchemlett.5b00025 BindingDB Entry DOI: 10.7270/Q2BP04JF |
More data for this Ligand-Target Pair | |
Bifunctional epoxide hydrolase 2
(Homo sapiens (Human)) | BDBM50559894
(CHEMBL4793243)Show SMILES O=C(NC1CCC2CCCC2C1)C1CCCN(C1)S(=O)(=O)c1cccs1 | 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 |
TBA
| Assay Description Inhibition of His-tagged human recombinant soluble epoxide hydrolase pre-incubated for 15 mins before Epoxy-fluor7 substrate addition and measured af... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00452 BindingDB Entry DOI: 10.7270/Q26H4N4T |
More data for this Ligand-Target Pair | |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM50540025
(CHEMBL4639517)Show SMILES CNC(=O)CN1CN(c2ccccc2)C2(CCN(CC2)C(=O)[C@H](NC(=O)c2cccc(C)c2F)C2CCCCC2)C1=O |r| Show InChI InChI=1S/C32H40FN5O4/c1-22-10-9-15-25(27(22)33)29(40)35-28(23-11-5-3-6-12-23)30(41)36-18-16-32(17-19-36)31(42)37(20-26(39)34-2)21-38(32)24-13-7-4-8-14-24/h4,7-10,13-15,23,28H,3,5-6,11-12,16-21H2,1-2H3,(H,34,39)(H,35,40)/t28-/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 |
X-Chem, Inc.
Curated by ChEMBL
| Assay Description Inhibition of C-terminal FLAG-tagged human autotaxin expressed in Freestyle 293 cells using synthetic substrate FS-3 by fluorescence based assay |
J Med Chem 63: 7840-7856 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00688 BindingDB Entry DOI: 10.7270/Q28D00T0 |
More data for this Ligand-Target Pair | |
Mitogen-activated protein kinase kinase kinase 8
(Homo sapiens (Human)) | BDBM21922
(8-chloro-4-[(3-chloro-4-fluorophenyl)amino]-6-[(2H...)Show SMILES Fc1ccc(Nc2c(cnc3c(Cl)cc(NCc4nnn[nH]4)cc23)C#N)cc1Cl Show InChI InChI=1S/C18H11Cl2FN8/c19-13-4-10(1-2-15(13)21)25-17-9(6-22)7-24-18-12(17)3-11(5-14(18)20)23-8-16-26-28-29-27-16/h1-5,7,23H,8H2,(H,24,25)(H,26,27,28,29) | PDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | 7.2 | 30 |
Wyeth Research
| Assay Description Tpl2/Cot activity was directly assayed using GST-MEK1 as a substrate. The phosphorylation on serine residues was detected by an ELISA. IC50 calculati... |
J Med Chem 50: 4728-45 (2007)
Article DOI: 10.1021/jm070436q BindingDB Entry DOI: 10.7270/Q2891441 |
More data for this Ligand-Target Pair | |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM50540030
(CHEMBL4633392)Show SMILES CC(C)[C@@H](NC(=O)c1cccc(C)c1)C(=O)N1CCC2(CC1)N(CN(C)C2=O)c1ccccc1 |r| Show InChI InChI=1S/C27H34N4O3/c1-19(2)23(28-24(32)21-10-8-9-20(3)17-21)25(33)30-15-13-27(14-16-30)26(34)29(4)18-31(27)22-11-6-5-7-12-22/h5-12,17,19,23H,13-16,18H2,1-4H3,(H,28,32)/t23-/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 |
X-Chem, Inc.
Curated by ChEMBL
| Assay Description Inhibition of C-terminal FLAG-tagged human autotaxin expressed in Freestyle 293 cells using synthetic substrate FS-3 by fluorescence based assay |
J Med Chem 63: 7840-7856 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00688 BindingDB Entry DOI: 10.7270/Q28D00T0 |
More data for this Ligand-Target Pair | |
Mitogen-activated protein kinase kinase kinase 7/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1
(Homo sapiens (Human)) | BDBM50557619
(CHEMBL4796239)Show SMILES CNC(=O)[C@@H](C)N(Cc1ccccc1OC(F)F)C(=O)c1c[nH]c(n1)C(=O)N1Cc2ccc(cc2C1)C(N)=O |r| | PDB
UniProtKB/SwissProt
antibodypedia 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 |
TBA
| Assay Description Inhibition of recombinant human full-length His-tagged TAK1-TAB1 fusion protein (437 to 504 residues) expressed in baculovirus expression system usin... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00547 BindingDB Entry DOI: 10.7270/Q20005S0 |
More data for this Ligand-Target Pair | |
Mitogen-activated protein kinase 14
(Homo sapiens (Human)) | BDBM36463
(3-(4-((3-(Aminomethyl)cyclohexyl)methylamino)-6-(3...)Show SMILES CONC(=O)c1ccc(C)c(Nc2nc(NCC3CCCC(CN)C3)nc(NC3CCCCC3)n2)c1 Show InChI InChI=1S/C26H40N8O2/c1-17-11-12-20(23(35)34-36-2)14-22(17)30-26-32-24(28-16-19-8-6-7-18(13-19)15-27)31-25(33-26)29-21-9-4-3-5-10-21/h11-12,14,18-19,21H,3-10,13,15-16,27H2,1-2H3,(H,34,35)(H3,28,29,30,31,32,33) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | <2 | n/a | n/a | n/a | n/a | 9.5 | 16 |
Praecis Pharmaceuticals
| Assay Description Selection of DNA-encoded libraries (DELs), which are covalent attachment of encoding double stranded DNA to small-molecule created using a combinatio... |
Nat Chem Biol 5: 647-54 (2009)
Article DOI: 10.1038/nchembio.211 BindingDB Entry DOI: 10.7270/Q2MP51NX |
More data for this Ligand-Target Pair | |
Mitogen-activated protein kinase 14
(Homo sapiens (Human)) | BDBM36462
(3-(4-((3-(Aminomethyl)cyclohexyl)methylamino)-6-(3...)Show SMILES CONC(=O)c1ccc(C)c(Nc2nc(NCC3CCCC(CN)C3)nc(NC(C)C(C)(C)C)n2)c1 Show InChI InChI=1S/C26H42N8O2/c1-16-10-11-20(22(35)34-36-6)13-21(16)30-25-32-23(28-15-19-9-7-8-18(12-19)14-27)31-24(33-25)29-17(2)26(3,4)5/h10-11,13,17-19H,7-9,12,14-15,27H2,1-6H3,(H,34,35)(H3,28,29,30,31,32,33) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | <2 | n/a | n/a | n/a | n/a | 9.5 | 16 |
Praecis Pharmaceuticals
| Assay Description Selection of DNA-encoded libraries (DELs), which are covalent attachment of encoding double stranded DNA to small-molecule created using a combinatio... |
Nat Chem Biol 5: 647-54 (2009)
Article DOI: 10.1038/nchembio.211 BindingDB Entry DOI: 10.7270/Q2MP51NX |
More data for this Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50574409
(CHEMBL4873534)Show SMILES Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCn3cc(COCCOc4cccc5C(=O)N(C6CCC(=O)NC6=O)C(=O)c45)nn3)cc2)c2ccc(O)cc12 | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| 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 |
TBA
| Assay Description Binding affinity to ERalpha S463P mutant (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and meas... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00127 BindingDB Entry DOI: 10.7270/Q26T0RG4 |
More data for this Ligand-Target Pair | |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM50540029
(CHEMBL4648587)Show SMILES CC(C)[C@@H](NC(=O)c1cccc(F)c1)C(=O)N1CCC2(CC1)N(CN(C)C2=O)c1ccccc1 |r| Show InChI InChI=1S/C26H31FN4O3/c1-18(2)22(28-23(32)19-8-7-9-20(27)16-19)24(33)30-14-12-26(13-15-30)25(34)29(3)17-31(26)21-10-5-4-6-11-21/h4-11,16,18,22H,12-15,17H2,1-3H3,(H,28,32)/t22-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 2.20 | n/a | n/a | n/a | n/a | n/a | n/a |
X-Chem, Inc.
Curated by ChEMBL
| Assay Description Inhibition of C-terminal FLAG-tagged human autotaxin expressed in Freestyle 293 cells using synthetic substrate FS-3 by fluorescence based assay |
J Med Chem 63: 7840-7856 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00688 BindingDB Entry DOI: 10.7270/Q28D00T0 |
More data for this Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
(Homo sapiens (Human)) | BDBM50091689
(CHEMBL3582354)Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(O)=O Show InChI InChI=1S/C23H21N5O5S2/c1-14-26-27-23(34-14)28-35(31,32)20-6-4-19(5-7-20)24-12-15-9-17(11-18(10-15)22(29)30)16-3-8-21(33-2)25-13-16/h3-11,13,24H,12H2,1-2H3,(H,27,28)(H,29,30) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid PDB UniChem
Similars
| Article PubMed
| n/a | n/a | 2.60 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description Inhibition of PI3Kgamma (unknown origin) |
ACS Med Chem Lett 6: 531-6 (2015)
Article DOI: 10.1021/acsmedchemlett.5b00025 BindingDB Entry DOI: 10.7270/Q2BP04JF |
More data for this Ligand-Target Pair | |
NAD-dependent protein deacetylase sirtuin-2
(Homo sapiens (Human)) | BDBM50431097
(CHEMBL2332039)Show SMILES CCNC(=O)c1ccc(s1)C(=O)NCCC1CCN(CC1)c1ncnc2cc(sc12)C(N)=O Show InChI InChI=1S/C22H26N6O3S2/c1-2-24-21(30)15-3-4-16(32-15)22(31)25-8-5-13-6-9-28(10-7-13)20-18-14(26-12-27-20)11-17(33-18)19(23)29/h3-4,11-13H,2,5-10H2,1H3,(H2,23,29)(H,24,30)(H,25,31) | PDB MMDB
NCI pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| CHEMBL MMDB PC cid PC sid PDB UniChem
Similars
| Article PubMed
| n/a | n/a | 2.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Sirtris a GSK Company
Curated by ChEMBL
| Assay Description Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate incubated for 20 mins prior to substrat... |
J Med Chem 56: 3666-79 (2013)
Article DOI: 10.1021/jm400204k BindingDB Entry DOI: 10.7270/Q2D50P9C |
More data for this Ligand-Target Pair | |
Mitogen-activated protein kinase kinase kinase 8
(Homo sapiens (Human)) | BDBM50194988
(4-(3-chloro-4-fluorophenylamino)-6-((1,5-dimethyl-...)Show SMILES Cc1c(CNc2ccc3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)ncn1C Show InChI InChI=1S/C22H18ClFN6/c1-13-21(28-12-30(13)2)11-26-15-4-6-20-17(7-15)22(14(9-25)10-27-20)29-16-3-5-19(24)18(23)8-16/h3-8,10,12,26H,11H2,1-2H3,(H,27,29) | PDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research
Curated by ChEMBL
| Assay Description Inhibition of Tpl2 kinase by ELISA |
Bioorg Med Chem Lett 16: 6067-72 (2006)
Article DOI: 10.1016/j.bmcl.2006.08.102 BindingDB Entry DOI: 10.7270/Q2W958TR |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM225238
(BTK inhibitor, 3)Show SMILES CNC(=O)[C@H]1Cc2c(CN1C(=O)c1occc1CNc1ccc3nccnc3c1)[nH]c1ccccc21 |r| | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid PDB UniChem
| PDB Article PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of recombinant human N-terminal His-tagged BTK C481S mutant expressed in baculovirus infected in Sf9 cells incubated for 1 hr by TR-FRET a... |
Citation and Details
Article DOI: 10.1016/j.bmc.2021.116223 BindingDB Entry DOI: 10.7270/Q2M04964 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
A disintegrin and metalloproteinase with thrombospondin motifs 4
(Homo sapiens (Human)) | BDBM50168737
((2R,3R)-1-[4-(2-Chloro-4-fluoro-benzyloxy)-benzene...)Show SMILES C[C@@]1(O)CCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1 Show InChI InChI=1S/C20H22ClFN2O6S/c1-20(26)9-2-10-24(18(20)19(25)23-27)31(28,29)16-7-5-15(6-8-16)30-12-13-3-4-14(22)11-17(13)21/h3-8,11,18,26-27H,2,9-10,12H2,1H3,(H,23,25)/t18-,20+/m0/s1 | PDB MMDB
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 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description Inhibition of ADAMTS-4 using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr |
J Med Chem 55: 7061-79 (2012)
Article DOI: 10.1021/jm300449x BindingDB Entry DOI: 10.7270/Q2RX9D6T |
More data for this Ligand-Target Pair | |
Mitogen-activated protein kinase kinase kinase 8
(Homo sapiens (Human)) | BDBM50194998
(4-(3-chloro-4-fluorophenylamino)-6-((5-methyl-1H-i...)Show SMILES Cc1nc[nH]c1CNc1ccc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1 Show InChI InChI=1S/C21H16ClFN6/c1-12-20(28-11-27-12)10-25-14-3-5-19-16(6-14)21(13(8-24)9-26-19)29-15-2-4-18(23)17(22)7-15/h2-7,9,11,25H,10H2,1H3,(H,26,29)(H,27,28) | PDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research
Curated by ChEMBL
| Assay Description Inhibition of Tpl2 kinase by ELISA |
Bioorg Med Chem Lett 16: 6067-72 (2006)
Article DOI: 10.1016/j.bmcl.2006.08.102 BindingDB Entry DOI: 10.7270/Q2W958TR |
More data for this Ligand-Target Pair | |
NAD-dependent protein deacetylase sirtuin-3, mitochondrial
(Homo sapiens (Human)) | BDBM50431118
(CHEMBL2332041)Show SMILES CC(C)(C)OC(=O)c1ccc(s1)C(=O)NCCC1CCN(CC1)c1ncnc2cc(sc12)C(N)=O Show InChI InChI=1S/C24H29N5O4S2/c1-24(2,3)33-23(32)17-5-4-16(34-17)22(31)26-9-6-14-7-10-29(11-8-14)21-19-15(27-13-28-21)12-18(35-19)20(25)30/h4-5,12-14H,6-11H2,1-3H3,(H2,25,30)(H,26,31) | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 3.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Sirtris a GSK Company
Curated by ChEMBL
| Assay Description Inhibition of human His-tagged SIRT3 (102 to 399) expressed in Escherichia coli BL21(DE3) assessed as inhibition of deacetylation of Ac-RHKKAcW-NH2 s... |
J Med Chem 56: 3666-79 (2013)
Article DOI: 10.1021/jm400204k BindingDB Entry DOI: 10.7270/Q2D50P9C |
More data for this Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50574409
(CHEMBL4873534)Show SMILES Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCn3cc(COCCOc4cccc5C(=O)N(C6CCC(=O)NC6=O)C(=O)c45)nn3)cc2)c2ccc(O)cc12 | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 3.20 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Binding affinity to ERalpha Y537S mutant (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and meas... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00127 BindingDB Entry DOI: 10.7270/Q26T0RG4 |
More data for this Ligand-Target Pair | |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM50540026
(CHEMBL4645846)Show SMILES CNC(=O)CN1CN(c2ccccc2)C2(CCN(CC2)C(=O)[C@H](NC(=O)c2cccc(Cl)c2)C2CCCCC2)C1=O |r| Show InChI InChI=1S/C31H38ClN5O4/c1-33-26(38)20-36-21-37(25-13-6-3-7-14-25)31(30(36)41)15-17-35(18-16-31)29(40)27(22-9-4-2-5-10-22)34-28(39)23-11-8-12-24(32)19-23/h3,6-8,11-14,19,22,27H,2,4-5,9-10,15-18,20-21H2,1H3,(H,33,38)(H,34,39)/t27-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 3.5 | n/a | n/a | n/a | n/a | n/a | n/a |
X-Chem, Inc.
Curated by ChEMBL
| Assay Description Inhibition of C-terminal FLAG-tagged human autotaxin expressed in Freestyle 293 cells using synthetic substrate FS-3 by fluorescence based assay |
J Med Chem 63: 7840-7856 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00688 BindingDB Entry DOI: 10.7270/Q28D00T0 |
More data for this Ligand-Target Pair | |
NAD-dependent protein deacetylase sirtuin-1
(Homo sapiens (Human)) | BDBM50431097
(CHEMBL2332039)Show SMILES CCNC(=O)c1ccc(s1)C(=O)NCCC1CCN(CC1)c1ncnc2cc(sc12)C(N)=O Show InChI InChI=1S/C22H26N6O3S2/c1-2-24-21(30)15-3-4-16(32-15)22(31)25-8-5-13-6-9-28(10-7-13)20-18-14(26-12-27-20)11-17(33-18)19(23)29/h3-4,11-13H,2,5-10H2,1H3,(H2,23,29)(H,24,30)(H,25,31) | PDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| CHEMBL MMDB PC cid PC sid PDB UniChem
Similars
| Article PubMed
| n/a | n/a | 3.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Sirtris a GSK Company
Curated by ChEMBL
| Assay Description Inhibition of His-tagged SIRT1 (1 to 747) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after... |
J Med Chem 56: 3666-79 (2013)
Article DOI: 10.1021/jm400204k BindingDB Entry DOI: 10.7270/Q2D50P9C |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM225238
(BTK inhibitor, 3)Show SMILES CNC(=O)[C@H]1Cc2c(CN1C(=O)c1occc1CNc1ccc3nccnc3c1)[nH]c1ccccc21 |r| | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid PDB UniChem
| PDB Article PubMed
| n/a | n/a | 3.80 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of recombinant human N-terminal His-tagged BTK expressed in baculovirus infected in Sf9 cells incubated for 1 hr by TR-FRET assay |
Citation and Details
Article DOI: 10.1016/j.bmc.2021.116223 BindingDB Entry DOI: 10.7270/Q2M04964 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
NAD-dependent protein deacetylase sirtuin-3, mitochondrial
(Homo sapiens (Human)) | BDBM50431097
(CHEMBL2332039)Show SMILES CCNC(=O)c1ccc(s1)C(=O)NCCC1CCN(CC1)c1ncnc2cc(sc12)C(N)=O Show InChI InChI=1S/C22H26N6O3S2/c1-2-24-21(30)15-3-4-16(32-15)22(31)25-8-5-13-6-9-28(10-7-13)20-18-14(26-12-27-20)11-17(33-18)19(23)29/h3-4,11-13H,2,5-10H2,1H3,(H2,23,29)(H,24,30)(H,25,31) | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| CHEMBL MMDB PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Sirtris a GSK Company
Curated by ChEMBL
| Assay Description Inhibition of human His-tagged SIRT3 (102 to 399) expressed in Escherichia coli BL21(DE3) assessed as inhibition of deacetylation of Ac-RHKKAcW-NH2 s... |
J Med Chem 56: 3666-79 (2013)
Article DOI: 10.1021/jm400204k BindingDB Entry DOI: 10.7270/Q2D50P9C |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
(Homo sapiens (Human)) | BDBM50091692
(CHEMBL3582357)Show SMILES Cc1nnc(NS(=O)(=O)c2ccc(NCc3cc(cc(c3)-c3ccc4OCOc4c3)C(O)=O)cc2)s1 Show InChI InChI=1S/C24H20N4O6S2/c1-14-26-27-24(35-14)28-36(31,32)20-5-3-19(4-6-20)25-12-15-8-17(10-18(9-15)23(29)30)16-2-7-21-22(11-16)34-13-33-21/h2-11,25H,12-13H2,1H3,(H,27,28)(H,29,30) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description Inhibition of PI3Kgamma (unknown origin) |
ACS Med Chem Lett 6: 531-6 (2015)
Article DOI: 10.1021/acsmedchemlett.5b00025 BindingDB Entry DOI: 10.7270/Q2BP04JF |
More data for this Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
(Homo sapiens (Human)) | BDBM50091696
(CHEMBL3582351)Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(=O)NCCC(C)C Show InChI InChI=1S/C28H32N6O4S2/c1-18(2)11-12-29-27(35)23-14-20(13-22(15-23)21-5-10-26(38-4)31-17-21)16-30-24-6-8-25(9-7-24)40(36,37)34-28-33-32-19(3)39-28/h5-10,13-15,17-18,30H,11-12,16H2,1-4H3,(H,29,35)(H,33,34) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description Inhibition of PI3Kdelta (unknown origin) |
ACS Med Chem Lett 6: 531-6 (2015)
Article DOI: 10.1021/acsmedchemlett.5b00025 BindingDB Entry DOI: 10.7270/Q2BP04JF |
More data for this Ligand-Target Pair | |
NAD-dependent protein deacetylase sirtuin-1
(Homo sapiens (Human)) | BDBM50431093
(CHEMBL2338810)Show SMILES CS(=O)(=O)NCCC1CCN(CC1)c1ncnc2cc(sc12)C(N)=O Show InChI InChI=1S/C15H21N5O3S2/c1-25(22,23)19-5-2-10-3-6-20(7-4-10)15-13-11(17-9-18-15)8-12(24-13)14(16)21/h8-10,19H,2-7H2,1H3,(H2,16,21) | PDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE MMDB PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 4.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Sirtris a GSK Company
Curated by ChEMBL
| Assay Description Inhibition of His-tagged SIRT1 (1 to 747) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after... |
J Med Chem 56: 3666-79 (2013)
Article DOI: 10.1021/jm400204k BindingDB Entry DOI: 10.7270/Q2D50P9C |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
(Homo sapiens (Human)) | BDBM50091695
(CHEMBL3582350)Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(=O)NCCc1ccccc1F Show InChI InChI=1S/C31H29FN6O4S2/c1-20-36-37-31(43-20)38-44(40,41)27-10-8-26(9-11-27)34-18-21-15-24(23-7-12-29(42-2)35-19-23)17-25(16-21)30(39)33-14-13-22-5-3-4-6-28(22)32/h3-12,15-17,19,34H,13-14,18H2,1-2H3,(H,33,39)(H,37,38) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 4.40 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description Inhibition of PI3Kgamma (unknown origin) |
ACS Med Chem Lett 6: 531-6 (2015)
Article DOI: 10.1021/acsmedchemlett.5b00025 BindingDB Entry DOI: 10.7270/Q2BP04JF |
More data for this Ligand-Target Pair | |
NAD-dependent protein deacetylase sirtuin-2
(Homo sapiens (Human)) | BDBM50431117
(CHEMBL2332042)Show SMILES NC(=O)c1cc2ncnc(N3CCC(CCNC(=O)c4ccc(s4)C(O)=O)CC3)c2s1 Show InChI InChI=1S/C20H21N5O4S2/c21-17(26)15-9-12-16(31-15)18(24-10-23-12)25-7-4-11(5-8-25)3-6-22-19(27)13-1-2-14(30-13)20(28)29/h1-2,9-11H,3-8H2,(H2,21,26)(H,22,27)(H,28,29) | PDB MMDB
NCI pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 4.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Sirtris a GSK Company
Curated by ChEMBL
| Assay Description Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate incubated for 20 mins prior to substrat... |
J Med Chem 56: 3666-79 (2013)
Article DOI: 10.1021/jm400204k BindingDB Entry DOI: 10.7270/Q2D50P9C |
More data for this Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50574409
(CHEMBL4873534)Show SMILES Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCn3cc(COCCOc4cccc5C(=O)N(C6CCC(=O)NC6=O)C(=O)c45)nn3)cc2)c2ccc(O)cc12 | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 4.70 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Binding affinity to ERalpha D538G mutant (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and meas... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00127 BindingDB Entry DOI: 10.7270/Q26T0RG4 |
More data for this Ligand-Target Pair | |
NAD-dependent protein deacetylase sirtuin-2
(Homo sapiens (Human)) | BDBM50431119
(CHEMBL2332040)Show SMILES CCNC(=O)c1ccc(s1)C(=O)NCCN1CCN(CC1)c1ncnc2cc(sc12)C(N)=O Show InChI InChI=1S/C21H25N7O3S2/c1-2-23-20(30)14-3-4-15(32-14)21(31)24-5-6-27-7-9-28(10-8-27)19-17-13(25-12-26-19)11-16(33-17)18(22)29/h3-4,11-12H,2,5-10H2,1H3,(H2,22,29)(H,23,30)(H,24,31) | PDB MMDB
NCI pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 4.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Sirtris a GSK Company
Curated by ChEMBL
| Assay Description Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate incubated for 20 mins prior to substrat... |
J Med Chem 56: 3666-79 (2013)
Article DOI: 10.1021/jm400204k BindingDB Entry DOI: 10.7270/Q2D50P9C |
More data for this Ligand-Target Pair | |
NAD-dependent protein deacetylase sirtuin-3, mitochondrial
(Homo sapiens (Human)) | BDBM50431121
(CHEMBL2332037)Show SMILES CCNC(=O)c1cccc(c1)C(=O)NCCC1CCN(CC1)c1ncnc2cc(sc12)C(N)=O Show InChI InChI=1S/C24H28N6O3S/c1-2-26-23(32)16-4-3-5-17(12-16)24(33)27-9-6-15-7-10-30(11-8-15)22-20-18(28-14-29-22)13-19(34-20)21(25)31/h3-5,12-15H,2,6-11H2,1H3,(H2,25,31)(H,26,32)(H,27,33) | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 4.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Sirtris a GSK Company
Curated by ChEMBL
| Assay Description Inhibition of human His-tagged SIRT3 (102 to 399) expressed in Escherichia coli BL21(DE3) assessed as inhibition of deacetylation of Ac-RHKKAcW-NH2 s... |
J Med Chem 56: 3666-79 (2013)
Article DOI: 10.1021/jm400204k BindingDB Entry DOI: 10.7270/Q2D50P9C |
More data for this Ligand-Target Pair | |
Mitogen-activated protein kinase kinase kinase 7/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1
(Homo sapiens (Human)) | BDBM50557620
(CHEMBL4752978)Show SMILES CNC(=O)CN(Cc1ccccc1OC(F)F)C(=O)c1c[nH]c(n1)C(=O)N1Cc2ccc(cc2C1)C(N)=O | PDB
UniProtKB/SwissProt
antibodypedia 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 |
TBA
| Assay Description Inhibition of recombinant human full-length His-tagged TAK1-TAB1 fusion protein (437 to 504 residues) expressed in baculovirus expression system usin... |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00547 BindingDB Entry DOI: 10.7270/Q20005S0 |
More data for this Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50574413
(CHEMBL4873959)Show SMILES Cc1ncsc1-c1ccc(CNC(=O)N2C[C@H](O)CC2C(=O)[C@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OCCOCc2cn(CCOc3ccc(Cn4c(c(C)c5cc(O)ccc45)-c4ccc(O)cc4)cc3)nn2)c1 |r| | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 5.30 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Binding affinity to recombinant His-tagged ERalpha LBD (307 to 554 residue) (unknown origin) expressed in Escherichia coli preincubated for 15 mins f... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00127 BindingDB Entry DOI: 10.7270/Q26T0RG4 |
More data for this Ligand-Target Pair | |
NAD-dependent protein deacetylase sirtuin-1
(Homo sapiens (Human)) | BDBM50431121
(CHEMBL2332037)Show SMILES CCNC(=O)c1cccc(c1)C(=O)NCCC1CCN(CC1)c1ncnc2cc(sc12)C(N)=O Show InChI InChI=1S/C24H28N6O3S/c1-2-26-23(32)16-4-3-5-17(12-16)24(33)27-9-6-15-7-10-30(11-8-15)22-20-18(28-14-29-22)13-19(34-20)21(25)31/h3-5,12-15H,2,6-11H2,1H3,(H2,25,31)(H,26,32)(H,27,33) | PDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 5.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Sirtris a GSK Company
Curated by ChEMBL
| Assay Description Inhibition of His-tagged SIRT1 (1 to 747) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after... |
J Med Chem 56: 3666-79 (2013)
Article DOI: 10.1021/jm400204k BindingDB Entry DOI: 10.7270/Q2D50P9C |
More data for this Ligand-Target Pair | |
NAD-dependent protein deacetylase sirtuin-2
(Homo sapiens (Human)) | BDBM50431115
(CHEMBL2332044)Show SMILES CC(C)(C)OC(=O)NCCC1CCN(CC1)c1ncnc2cc(sc12)C(N)=O Show InChI InChI=1S/C19H27N5O3S/c1-19(2,3)27-18(26)21-7-4-12-5-8-24(9-6-12)17-15-13(22-11-23-17)10-14(28-15)16(20)25/h10-12H,4-9H2,1-3H3,(H2,20,25)(H,21,26) | PDB MMDB
NCI pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 5.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Sirtris a GSK Company
Curated by ChEMBL
| Assay Description Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate incubated for 20 mins prior to substrat... |
J Med Chem 56: 3666-79 (2013)
Article DOI: 10.1021/jm400204k BindingDB Entry DOI: 10.7270/Q2D50P9C |
More data for this Ligand-Target Pair | |
NAD-dependent protein deacetylase sirtuin-1
(Homo sapiens (Human)) | BDBM50431116
(CHEMBL2332043)Show SMILES NC(=O)c1cc2ncnc(N3CCC(CCNC(=O)c4cccs4)CC3)c2s1 Show InChI InChI=1S/C19H21N5O2S2/c20-17(25)15-10-13-16(28-15)18(23-11-22-13)24-7-4-12(5-8-24)3-6-21-19(26)14-2-1-9-27-14/h1-2,9-12H,3-8H2,(H2,20,25)(H,21,26) | PDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 5.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Sirtris a GSK Company
Curated by ChEMBL
| Assay Description Inhibition of His-tagged SIRT1 (1 to 747) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after... |
J Med Chem 56: 3666-79 (2013)
Article DOI: 10.1021/jm400204k BindingDB Entry DOI: 10.7270/Q2D50P9C |
More data for this Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50574412
(CHEMBL4856006)Show SMILES C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)COCCOCCOCc1cn(CCOc2ccc(Cn3c(c(C)c4cc(O)ccc34)-c3ccc(O)cc3)cc2)nn1)C(C)(C)C)c1ccc(cc1)-c1scnc1C |r| | PDB
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Binding affinity to ERalpha S463P mutant (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and meas... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00127 BindingDB Entry DOI: 10.7270/Q26T0RG4 |
More data for this Ligand-Target Pair | |