Found 208 hits with Last Name = 'vial' and Initial = 'e' 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 |
|---|
Serine/threonine-protein kinase mTOR
(Homo sapiens (Human)) | BDBM315477
(US10172858, Table 1.1 | US10172858, Table 1.22)Show InChI InChI=1S/C15H15N7O/c1-7(2)22-14-11(13(16)18-6-19-14)12(21-22)8-3-4-10-9(5-8)20-15(17)23-10/h3-7H,1-2H3,(H2,17,20)(H2,16,18,19) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Nestl� Skin Health R&D
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4E-BP1 ... |
ACS Med Chem Lett 10: 1561-1567 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00401
BindingDB Entry DOI: 10.7270/Q2P272KM |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase mTOR
(Homo sapiens (Human)) | BDBM50529395
(CHEMBL4529672 | US11731973, Example 21)Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)nc(N)nc12 Show InChI InChI=1S/C15H16N8O/c1-6(2)23-13-10(12(16)20-14(17)21-13)11(22-23)7-3-4-9-8(5-7)19-15(18)24-9/h3-6H,1-2H3,(H2,18,19)(H4,16,17,20,21) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| Article
PubMed
| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Nestl� Skin Health R&D
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4E-BP1 ... |
ACS Med Chem Lett 10: 1561-1567 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00401
BindingDB Entry DOI: 10.7270/Q2P272KM |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase mTOR
(Homo sapiens (Human)) | BDBM50529393
(CHEMBL4564479 | US11731973, Example 24)Show InChI InChI=1S/C15H15N7O/c1-7(2)22-13-9(6-18-14(16)20-13)12(21-22)8-3-4-11-10(5-8)19-15(17)23-11/h3-7H,1-2H3,(H2,17,19)(H2,16,18,20) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Nestl� Skin Health R&D
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4E-BP1 ... |
ACS Med Chem Lett 10: 1561-1567 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00401
BindingDB Entry DOI: 10.7270/Q2P272KM |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase mTOR
(Homo sapiens (Human)) | BDBM50529398
(CHEMBL4549761 | US11731973, Example 31)Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(Cl)nc(N)nc12 Show InChI InChI=1S/C15H14ClN7O/c1-6(2)23-13-10(12(16)20-14(17)21-13)11(22-23)7-3-4-9-8(5-7)19-15(18)24-9/h3-6H,1-2H3,(H2,18,19)(H2,17,20,21) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| Article
PubMed
| 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Nestl� Skin Health R&D
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4E-BP1 ... |
ACS Med Chem Lett 10: 1561-1567 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00401
BindingDB Entry DOI: 10.7270/Q2P272KM |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase mTOR
(Homo sapiens (Human)) | BDBM50529407
(CHEMBL4572049)Show SMILES CCCCn1nc(-c2ccc3oc(N)nc3c2)c2c(Cl)nc(N)nc12 Show InChI InChI=1S/C16H16ClN7O/c1-2-3-6-24-14-11(13(17)21-15(18)22-14)12(23-24)8-4-5-10-9(7-8)20-16(19)25-10/h4-5,7H,2-3,6H2,1H3,(H2,19,20)(H2,18,21,22) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Nestl� Skin Health R&D
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4E-BP1 ... |
ACS Med Chem Lett 10: 1561-1567 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00401
BindingDB Entry DOI: 10.7270/Q2P272KM |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase mTOR
(Homo sapiens (Human)) | BDBM50529399
(CHEMBL4538004)Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(F)nc(N)nc12 Show InChI InChI=1S/C15H14FN7O/c1-6(2)23-13-10(12(16)20-14(17)21-13)11(22-23)7-3-4-9-8(5-7)19-15(18)24-9/h3-6H,1-2H3,(H2,18,19)(H2,17,20,21) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 13 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Nestl� Skin Health R&D
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4E-BP1 ... |
ACS Med Chem Lett 10: 1561-1567 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00401
BindingDB Entry DOI: 10.7270/Q2P272KM |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase mTOR
(Homo sapiens (Human)) | BDBM50529404
(CHEMBL4441763)Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c1nc(N)[nH]c2=O Show InChI InChI=1S/C15H15N7O2/c1-6(2)22-12-10(13(23)20-14(16)19-12)11(21-22)7-3-4-9-8(5-7)18-15(17)24-9/h3-6H,1-2H3,(H2,17,18)(H3,16,19,20,23) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Nestl� Skin Health R&D
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4E-BP1 ... |
ACS Med Chem Lett 10: 1561-1567 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00401
BindingDB Entry DOI: 10.7270/Q2P272KM |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase mTOR
(Homo sapiens (Human)) | BDBM50529405
(CHEMBL4588610)Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(Br)nc(N)nc12 Show InChI InChI=1S/C15H14BrN7O/c1-6(2)23-13-10(12(16)20-14(17)21-13)11(22-23)7-3-4-9-8(5-7)19-15(18)24-9/h3-6H,1-2H3,(H2,18,19)(H2,17,20,21) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 21 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Nestl� Skin Health R&D
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4E-BP1 ... |
ACS Med Chem Lett 10: 1561-1567 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00401
BindingDB Entry DOI: 10.7270/Q2P272KM |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM315477
(US10172858, Table 1.1 | US10172858, Table 1.22)Show InChI InChI=1S/C15H15N7O/c1-7(2)22-14-11(13(16)18-6-19-14)12(21-22)8-3-4-10-9(5-8)20-15(17)23-10/h3-7H,1-2H3,(H2,17,20)(H2,16,18,19) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| 28 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Nestl� Skin Health R&D
Curated by ChEMBL
| Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by TR-FRET assay |
ACS Med Chem Lett 10: 1561-1567 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00401
BindingDB Entry DOI: 10.7270/Q2P272KM |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Serine/threonine-protein kinase mTOR
(Homo sapiens (Human)) | BDBM50529401
(CHEMBL4585005)Show InChI InChI=1S/C15H14N6O2/c1-7(2)21-13-11(14(22)18-6-17-13)12(20-21)8-3-4-10-9(5-8)19-15(16)23-10/h3-7H,1-2H3,(H2,16,19)(H,17,18,22) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 28 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Nestl� Skin Health R&D
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4E-BP1 ... |
ACS Med Chem Lett 10: 1561-1567 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00401
BindingDB Entry DOI: 10.7270/Q2P272KM |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase mTOR
(Homo sapiens (Human)) | BDBM50529396
(CHEMBL4538629)Show InChI InChI=1S/C17H19N7O/c1-3-4-7-24-15-13(9(2)20-16(18)22-15)14(23-24)10-5-6-12-11(8-10)21-17(19)25-12/h5-6,8H,3-4,7H2,1-2H3,(H2,19,21)(H2,18,20,22) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 33 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Nestl� Skin Health R&D
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4E-BP1 ... |
ACS Med Chem Lett 10: 1561-1567 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00401
BindingDB Entry DOI: 10.7270/Q2P272KM |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase mTOR
(Homo sapiens (Human)) | BDBM50529402
(CHEMBL4517253)Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c1nc(C)[nH]c2=O Show InChI InChI=1S/C16H16N6O2/c1-7(2)22-14-12(15(23)19-8(3)18-14)13(21-22)9-4-5-11-10(6-9)20-16(17)24-11/h4-7H,1-3H3,(H2,17,20)(H,18,19,23) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Nestl� Skin Health R&D
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4E-BP1 ... |
ACS Med Chem Lett 10: 1561-1567 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00401
BindingDB Entry DOI: 10.7270/Q2P272KM |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase mTOR
(Homo sapiens (Human)) | BDBM50529392
(CHEMBL4461815)Show SMILES CCc1nc(N)nc2n(nc(-c3ccc4oc(N)nc4c3)c12)C(C)C Show InChI InChI=1S/C17H19N7O/c1-4-10-13-14(9-5-6-12-11(7-9)21-17(19)25-12)23-24(8(2)3)15(13)22-16(18)20-10/h5-8H,4H2,1-3H3,(H2,19,21)(H2,18,20,22) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Nestl� Skin Health R&D
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4E-BP1 ... |
ACS Med Chem Lett 10: 1561-1567 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00401
BindingDB Entry DOI: 10.7270/Q2P272KM |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase mTOR
(Homo sapiens (Human)) | BDBM50529394
(CHEMBL4475845)Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(C)nc(N)nc12 Show InChI InChI=1S/C16H17N7O/c1-7(2)23-14-12(8(3)19-15(17)21-14)13(22-23)9-4-5-11-10(6-9)20-16(18)24-11/h4-7H,1-3H3,(H2,18,20)(H2,17,19,21) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| Article
PubMed
| 62 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Nestl� Skin Health R&D
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4E-BP1 ... |
ACS Med Chem Lett 10: 1561-1567 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00401
BindingDB Entry DOI: 10.7270/Q2P272KM |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM50529392
(CHEMBL4461815)Show SMILES CCc1nc(N)nc2n(nc(-c3ccc4oc(N)nc4c3)c12)C(C)C Show InChI InChI=1S/C17H19N7O/c1-4-10-13-14(9-5-6-12-11(7-9)21-17(19)25-12)23-24(8(2)3)15(13)22-16(18)20-10/h5-8H,4H2,1-3H3,(H2,19,21)(H2,18,20,22) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 85 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Nestl� Skin Health R&D
Curated by ChEMBL
| Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by TR-FRET assay |
ACS Med Chem Lett 10: 1561-1567 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00401
BindingDB Entry DOI: 10.7270/Q2P272KM |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM50529395
(CHEMBL4529672 | US11731973, Example 21)Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)nc(N)nc12 Show InChI InChI=1S/C15H16N8O/c1-6(2)23-13-10(12(16)20-14(17)21-13)11(22-23)7-3-4-9-8(5-7)19-15(18)24-9/h3-6H,1-2H3,(H2,18,19)(H4,16,17,20,21) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| 150 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Nestl� Skin Health R&D
Curated by ChEMBL
| Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by TR-FRET assay |
ACS Med Chem Lett 10: 1561-1567 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00401
BindingDB Entry DOI: 10.7270/Q2P272KM |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Serine/threonine-protein kinase mTOR
(Homo sapiens (Human)) | BDBM50529403
(CHEMBL4456417)Show SMILES CNc1nc2n(nc(-c3ccc4oc(N)nc4c3)c2c(=O)[nH]1)C(C)C Show InChI InChI=1S/C16H17N7O2/c1-7(2)23-13-11(14(24)21-16(18-3)20-13)12(22-23)8-4-5-10-9(6-8)19-15(17)25-10/h4-7H,1-3H3,(H2,17,19)(H2,18,20,21,24) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 190 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Nestl� Skin Health R&D
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4E-BP1 ... |
ACS Med Chem Lett 10: 1561-1567 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00401
BindingDB Entry DOI: 10.7270/Q2P272KM |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM50529406
(CHEMBL4525459)Show SMILES COc1nc(N)nc2n(nc(-c3ccc4oc(N)nc4c3)c12)C(C)C Show InChI InChI=1S/C16H17N7O2/c1-7(2)23-13-11(14(24-3)21-15(17)20-13)12(22-23)8-4-5-10-9(6-8)19-16(18)25-10/h4-7H,1-3H3,(H2,18,19)(H2,17,20,21) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 250 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Nestl� Skin Health R&D
Curated by ChEMBL
| Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by TR-FRET assay |
ACS Med Chem Lett 10: 1561-1567 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00401
BindingDB Entry DOI: 10.7270/Q2P272KM |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase mTOR
(Homo sapiens (Human)) | BDBM50529406
(CHEMBL4525459)Show SMILES COc1nc(N)nc2n(nc(-c3ccc4oc(N)nc4c3)c12)C(C)C Show InChI InChI=1S/C16H17N7O2/c1-7(2)23-13-11(14(24-3)21-15(17)20-13)12(22-23)8-4-5-10-9(6-8)19-16(18)25-10/h4-7H,1-3H3,(H2,18,19)(H2,17,20,21) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 370 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Nestl� Skin Health R&D
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4E-BP1 ... |
ACS Med Chem Lett 10: 1561-1567 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00401
BindingDB Entry DOI: 10.7270/Q2P272KM |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM50529393
(CHEMBL4564479 | US11731973, Example 24)Show InChI InChI=1S/C15H15N7O/c1-7(2)22-13-9(6-18-14(16)20-13)12(21-22)8-3-4-11-10(5-8)19-15(17)23-11/h3-7H,1-2H3,(H2,17,19)(H2,16,18,20) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 780 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Nestl� Skin Health R&D
Curated by ChEMBL
| Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by TR-FRET assay |
ACS Med Chem Lett 10: 1561-1567 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00401
BindingDB Entry DOI: 10.7270/Q2P272KM |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM50529398
(CHEMBL4549761 | US11731973, Example 31)Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(Cl)nc(N)nc12 Show InChI InChI=1S/C15H14ClN7O/c1-6(2)23-13-10(12(16)20-14(17)21-13)11(22-23)7-3-4-9-8(5-7)19-15(18)24-9/h3-6H,1-2H3,(H2,18,19)(H2,17,20,21) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| 920 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Nestl� Skin Health R&D
Curated by ChEMBL
| Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by TR-FRET assay |
ACS Med Chem Lett 10: 1561-1567 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00401
BindingDB Entry DOI: 10.7270/Q2P272KM |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM50529394
(CHEMBL4475845)Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(C)nc(N)nc12 Show InChI InChI=1S/C16H17N7O/c1-7(2)23-14-12(8(3)19-15(17)21-14)13(22-23)9-4-5-11-10(6-9)20-16(18)24-11/h4-7H,1-3H3,(H2,18,20)(H2,17,19,21) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| 990 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Nestl� Skin Health R&D
Curated by ChEMBL
| Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by TR-FRET assay |
ACS Med Chem Lett 10: 1561-1567 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00401
BindingDB Entry DOI: 10.7270/Q2P272KM |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM50529405
(CHEMBL4588610)Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(Br)nc(N)nc12 Show InChI InChI=1S/C15H14BrN7O/c1-6(2)23-13-10(12(16)20-14(17)21-13)11(22-23)7-3-4-9-8(5-7)19-15(18)24-9/h3-6H,1-2H3,(H2,18,19)(H2,17,20,21) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Nestl� Skin Health R&D
Curated by ChEMBL
| Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by TR-FRET assay |
ACS Med Chem Lett 10: 1561-1567 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00401
BindingDB Entry DOI: 10.7270/Q2P272KM |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase mTOR
(Homo sapiens (Human)) | BDBM50529408
(CHEMBL4451788)Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c1nc([nH]c2=O)N(C)C Show InChI InChI=1S/C17H19N7O2/c1-8(2)24-14-12(15(25)21-17(20-14)23(3)4)13(22-24)9-5-6-11-10(7-9)19-16(18)26-11/h5-8H,1-4H3,(H2,18,19)(H,20,21,25) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Nestl� Skin Health R&D
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4E-BP1 ... |
ACS Med Chem Lett 10: 1561-1567 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00401
BindingDB Entry DOI: 10.7270/Q2P272KM |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM50529396
(CHEMBL4538629)Show InChI InChI=1S/C17H19N7O/c1-3-4-7-24-15-13(9(2)20-16(18)22-15)14(23-24)10-5-6-12-11(8-10)21-17(19)25-12/h5-6,8H,3-4,7H2,1-2H3,(H2,19,21)(H2,18,20,22) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 2.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Nestl� Skin Health R&D
Curated by ChEMBL
| Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by TR-FRET assay |
ACS Med Chem Lett 10: 1561-1567 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00401
BindingDB Entry DOI: 10.7270/Q2P272KM |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase mTOR
(Homo sapiens (Human)) | BDBM50529409
(CHEMBL4440554)Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(nc(N)nc12)C#N Show InChI InChI=1S/C16H14N8O/c1-7(2)24-14-12(10(6-17)20-15(18)22-14)13(23-24)8-3-4-11-9(5-8)21-16(19)25-11/h3-5,7H,1-2H3,(H2,19,21)(H2,18,20,22) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 2.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Nestl� Skin Health R&D
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4E-BP1 ... |
ACS Med Chem Lett 10: 1561-1567 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00401
BindingDB Entry DOI: 10.7270/Q2P272KM |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase mTOR
(Homo sapiens (Human)) | BDBM50529397
(CHEMBL4475002)Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(nc(N)nc12)C(F)(F)F Show InChI InChI=1S/C16H14F3N7O/c1-6(2)26-13-10(12(16(17,18)19)23-14(20)24-13)11(25-26)7-3-4-9-8(5-7)22-15(21)27-9/h3-6H,1-2H3,(H2,21,22)(H2,20,23,24) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 2.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Nestl� Skin Health R&D
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4E-BP1 ... |
ACS Med Chem Lett 10: 1561-1567 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00401
BindingDB Entry DOI: 10.7270/Q2P272KM |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM50529399
(CHEMBL4538004)Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(F)nc(N)nc12 Show InChI InChI=1S/C15H14FN7O/c1-6(2)23-13-10(12(16)20-14(17)21-13)11(22-23)7-3-4-9-8(5-7)19-15(18)24-9/h3-6H,1-2H3,(H2,18,19)(H2,17,20,21) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 2.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Nestl� Skin Health R&D
Curated by ChEMBL
| Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by TR-FRET assay |
ACS Med Chem Lett 10: 1561-1567 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00401
BindingDB Entry DOI: 10.7270/Q2P272KM |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM50529404
(CHEMBL4441763)Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c1nc(N)[nH]c2=O Show InChI InChI=1S/C15H15N7O2/c1-6(2)22-12-10(13(23)20-14(16)19-12)11(21-22)7-3-4-9-8(5-7)18-15(17)24-9/h3-6H,1-2H3,(H2,17,18)(H3,16,19,20,23) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 3.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Nestl� Skin Health R&D
Curated by ChEMBL
| Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by TR-FRET assay |
ACS Med Chem Lett 10: 1561-1567 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00401
BindingDB Entry DOI: 10.7270/Q2P272KM |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase mTOR
(Homo sapiens (Human)) | BDBM50529400
(CHEMBL4522109)Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(CO)nc(N)nc12 Show InChI InChI=1S/C16H17N7O2/c1-7(2)23-14-12(10(6-24)19-15(17)21-14)13(22-23)8-3-4-11-9(5-8)20-16(18)25-11/h3-5,7,24H,6H2,1-2H3,(H2,18,20)(H2,17,19,21) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 4.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Nestl� Skin Health R&D
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus expression system using GFP-4E-BP1 ... |
ACS Med Chem Lett 10: 1561-1567 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00401
BindingDB Entry DOI: 10.7270/Q2P272KM |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM50529407
(CHEMBL4572049)Show SMILES CCCCn1nc(-c2ccc3oc(N)nc3c2)c2c(Cl)nc(N)nc12 Show InChI InChI=1S/C16H16ClN7O/c1-2-3-6-24-14-11(13(17)21-15(18)22-14)12(23-24)8-4-5-10-9(7-8)20-16(19)25-10/h4-5,7H,2-3,6H2,1H3,(H2,19,20)(H2,18,21,22) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 4.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Nestl� Skin Health R&D
Curated by ChEMBL
| Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by TR-FRET assay |
ACS Med Chem Lett 10: 1561-1567 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00401
BindingDB Entry DOI: 10.7270/Q2P272KM |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM50529401
(CHEMBL4585005)Show InChI InChI=1S/C15H14N6O2/c1-7(2)21-13-11(14(22)18-6-17-13)12(20-21)8-3-4-10-9(5-8)19-15(16)23-10/h3-7H,1-2H3,(H2,16,19)(H,17,18,22) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Nestl� Skin Health R&D
Curated by ChEMBL
| Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by TR-FRET assay |
ACS Med Chem Lett 10: 1561-1567 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00401
BindingDB Entry DOI: 10.7270/Q2P272KM |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM50529403
(CHEMBL4456417)Show SMILES CNc1nc2n(nc(-c3ccc4oc(N)nc4c3)c2c(=O)[nH]1)C(C)C Show InChI InChI=1S/C16H17N7O2/c1-7(2)23-13-11(14(24)21-16(18-3)20-13)12(22-23)8-4-5-10-9(6-8)19-15(17)25-10/h4-7H,1-3H3,(H2,17,19)(H2,18,20,21,24) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Nestl� Skin Health R&D
Curated by ChEMBL
| Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by TR-FRET assay |
ACS Med Chem Lett 10: 1561-1567 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00401
BindingDB Entry DOI: 10.7270/Q2P272KM |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM50529400
(CHEMBL4522109)Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(CO)nc(N)nc12 Show InChI InChI=1S/C16H17N7O2/c1-7(2)23-14-12(10(6-24)19-15(17)21-14)13(22-23)8-3-4-11-9(5-8)20-16(18)25-11/h3-5,7,24H,6H2,1-2H3,(H2,18,20)(H2,17,19,21) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Nestl� Skin Health R&D
Curated by ChEMBL
| Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by TR-FRET assay |
ACS Med Chem Lett 10: 1561-1567 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00401
BindingDB Entry DOI: 10.7270/Q2P272KM |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM50529408
(CHEMBL4451788)Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c1nc([nH]c2=O)N(C)C Show InChI InChI=1S/C17H19N7O2/c1-8(2)24-14-12(15(25)21-17(20-14)23(3)4)13(22-24)9-5-6-11-10(7-9)19-16(18)26-11/h5-8H,1-4H3,(H2,18,19)(H,20,21,25) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Nestl� Skin Health R&D
Curated by ChEMBL
| Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by TR-FRET assay |
ACS Med Chem Lett 10: 1561-1567 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00401
BindingDB Entry DOI: 10.7270/Q2P272KM |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM50529409
(CHEMBL4440554)Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(nc(N)nc12)C#N Show InChI InChI=1S/C16H14N8O/c1-7(2)24-14-12(10(6-17)20-15(18)22-14)13(23-24)8-3-4-11-9(5-8)21-16(19)25-11/h3-5,7H,1-2H3,(H2,19,21)(H2,18,20,22) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Nestl� Skin Health R&D
Curated by ChEMBL
| Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by TR-FRET assay |
ACS Med Chem Lett 10: 1561-1567 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00401
BindingDB Entry DOI: 10.7270/Q2P272KM |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM50529397
(CHEMBL4475002)Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(nc(N)nc12)C(F)(F)F Show InChI InChI=1S/C16H14F3N7O/c1-6(2)26-13-10(12(16(17,18)19)23-14(20)24-13)11(25-26)7-3-4-9-8(5-7)22-15(21)27-9/h3-6H,1-2H3,(H2,21,22)(H2,20,23,24) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Nestl� Skin Health R&D
Curated by ChEMBL
| Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by TR-FRET assay |
ACS Med Chem Lett 10: 1561-1567 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00401
BindingDB Entry DOI: 10.7270/Q2P272KM |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Homo sapiens (Human)) | BDBM50529402
(CHEMBL4517253)Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c1nc(C)[nH]c2=O Show InChI InChI=1S/C16H16N6O2/c1-7(2)22-14-12(15(23)19-8(3)18-14)13(21-22)9-4-5-11-10(6-9)20-16(17)24-11/h4-7H,1-3H3,(H2,17,20)(H,18,19,23) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
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| PC cid
PC sid
UniChem
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Nestl� Skin Health R&D
Curated by ChEMBL
| Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by TR-FRET assay |
ACS Med Chem Lett 10: 1561-1567 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00401
BindingDB Entry DOI: 10.7270/Q2P272KM |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM301927
(US9598396, Compound 4)Show SMILES CC(Cc1cccc(c1)C#N)(C#N)c1ccc2c3CCCCc3c(=O)[nH]c2c1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 0.933 | n/a | n/a | n/a | n/a | n/a | n/a |
Janssen Pharmaceutica NV
US Patent
| Assay Description
Compounds of the present invention were tested in an in vitro assay based on SPA technology with Ni Flash plates (96 or 384 well).In principle, the a... |
US Patent US9598396 (2017)
BindingDB Entry DOI: 10.7270/Q2M90BQV |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM301928
(US9598396, Compound 5)Show SMILES CC(Cc1cccc(F)c1)(C#N)c1ccc2c3CCCCc3c(=O)[nH]c2c1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 0.977 | n/a | n/a | n/a | n/a | n/a | n/a |
Janssen Pharmaceutica NV
US Patent
| Assay Description
Compounds of the present invention were tested in an in vitro assay based on SPA technology with Ni Flash plates (96 or 384 well).In principle, the a... |
US Patent US9598396 (2017)
BindingDB Entry DOI: 10.7270/Q2M90BQV |
More data for this
Ligand-Target Pair | |
Target of rapamycin complex subunit LST8
(Homo sapiens) | BDBM315477
(US10172858, Table 1.1 | US10172858, Table 1.22)Show InChI InChI=1S/C15H15N7O/c1-7(2)22-14-11(13(16)18-6-19-14)12(21-22)8-3-4-10-9(5-8)20-15(17)23-10/h3-7H,1-2H3,(H2,17,20)(H2,16,18,19) | PDB
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PDB
UniChem
| Article
PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Nestl� Skin Health R&D
Curated by ChEMBL
| Assay Description
Inhibition of mTORC1 in human A431 cells assessed as S6RP phosphorylation incubated for 3 hrs by HTRF assay |
ACS Med Chem Lett 10: 1561-1567 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00401
BindingDB Entry DOI: 10.7270/Q2P272KM |
More data for this
Ligand-Target Pair | |
Disintegrin and metalloproteinase domain-containing protein 17
(Homo sapiens (Human)) | BDBM50453825
(CHEMBL4215407 | US10556883, Compound 19a)Show SMILES CC(C)C(=O)N1CC(C1)(N(C)S(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1)C(=O)NO Show InChI InChI=1S/C26H30N4O6S/c1-17(2)24(31)30-15-26(16-30,25(32)28-33)29(4)37(34,35)21-11-9-20(10-12-21)36-14-19-13-18(3)27-23-8-6-5-7-22(19)23/h5-13,17,33H,14-16H2,1-4H3,(H,28,32) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Nestl� Skin Health R&D
Curated by ChEMBL
| Assay Description
Inhibition of TACE in NHEK assessed as reduction in LPS/TPA-stimulated TNFalpha production preincubated for 1 hr followed by LPS/TPA stimulation for ... |
Bioorg Med Chem 26: 945-956 (2018)
Article DOI: 10.1016/j.bmc.2017.07.054
BindingDB Entry DOI: 10.7270/Q2RX9FPH |
More data for this
Ligand-Target Pair | |
Target of rapamycin complex subunit LST8
(Homo sapiens) | BDBM50529395
(CHEMBL4529672 | US11731973, Example 21)Show SMILES CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)nc(N)nc12 Show InChI InChI=1S/C15H16N8O/c1-6(2)23-13-10(12(16)20-14(17)21-13)11(22-23)7-3-4-9-8(5-7)19-15(18)24-9/h3-6H,1-2H3,(H2,18,19)(H4,16,17,20,21) | PDB
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| PC cid
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UniChem
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| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Nestl� Skin Health R&D
Curated by ChEMBL
| Assay Description
Inhibition of mTORC1 in human A431 cells assessed as S6RP phosphorylation incubated for 3 hrs by HTRF assay |
ACS Med Chem Lett 10: 1561-1567 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00401
BindingDB Entry DOI: 10.7270/Q2P272KM |
More data for this
Ligand-Target Pair | |
Disintegrin and metalloproteinase domain-containing protein 17
(Homo sapiens (Human)) | BDBM50453834
(CHEMBL4208289)Show SMILES CC(=O)N1CC2(C1)CC(CC(=O)NO)(C2)NS(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1 Show InChI InChI=1S/C27H30N4O6S/c1-18-11-20(23-5-3-4-6-24(23)28-18)13-37-21-7-9-22(10-8-21)38(35,36)30-27(12-25(33)29-34)14-26(15-27)16-31(17-26)19(2)32/h3-11,30,34H,12-17H2,1-2H3,(H,29,33) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
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 |
Nestl� Skin Health R&D
Curated by ChEMBL
| Assay Description
Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha production incubated overnight by HTRF assay |
Bioorg Med Chem 26: 945-956 (2018)
Article DOI: 10.1016/j.bmc.2017.07.054
BindingDB Entry DOI: 10.7270/Q2RX9FPH |
More data for this
Ligand-Target Pair | |
Disintegrin and metalloproteinase domain-containing protein 17
(Homo sapiens (Human)) | BDBM50453825
(CHEMBL4215407 | US10556883, Compound 19a)Show SMILES CC(C)C(=O)N1CC(C1)(N(C)S(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1)C(=O)NO Show InChI InChI=1S/C26H30N4O6S/c1-17(2)24(31)30-15-26(16-30,25(32)28-33)29(4)37(34,35)21-11-9-20(10-12-21)36-14-19-13-18(3)27-23-8-6-5-7-22(19)23/h5-13,17,33H,14-16H2,1-4H3,(H,28,32) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
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 |
Nestl� Skin Health R&D
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human TACE catalytic domain using Mca-Pro-Leu-Ala-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Arg-NH2 as substrate after 2 hrs by fluor... |
Bioorg Med Chem 26: 945-956 (2018)
Article DOI: 10.1016/j.bmc.2017.07.054
BindingDB Entry DOI: 10.7270/Q2RX9FPH |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM301932
(US9598396, Compound 7)Show SMILES CC(Cc1cccc(n1)C#N)(C#N)c1ccc2c3CCCCc3c(=O)[nH]c2c1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 4.17 | n/a | n/a | n/a | n/a | n/a | n/a |
Janssen Pharmaceutica NV
US Patent
| Assay Description
Compounds of the present invention were tested in an in vitro assay based on SPA technology with Ni Flash plates (96 or 384 well).In principle, the a... |
US Patent US9598396 (2017)
BindingDB Entry DOI: 10.7270/Q2M90BQV |
More data for this
Ligand-Target Pair | |
Disintegrin and metalloproteinase domain-containing protein 17
(Homo sapiens (Human)) | BDBM50453839
(CHEMBL4209541 | US10556883, Compound 18)Show SMILES CN(C)C(C)(C)C(=O)N1CC(CC(=O)NO)(C1)NS(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1 Show InChI InChI=1S/C28H35N5O6S/c1-19-14-20(23-8-6-7-9-24(23)29-19)16-39-21-10-12-22(13-11-21)40(37,38)31-28(15-25(34)30-36)17-33(18-28)26(35)27(2,3)32(4)5/h6-14,31,36H,15-18H2,1-5H3,(H,30,34) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 4.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Nestl� Skin Health R&D
Curated by ChEMBL
| Assay Description
Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha production incubated overnight by HTRF assay |
Bioorg Med Chem 26: 945-956 (2018)
Article DOI: 10.1016/j.bmc.2017.07.054
BindingDB Entry DOI: 10.7270/Q2RX9FPH |
More data for this
Ligand-Target Pair | |
Target of rapamycin complex 2 subunit MAPKAP1
(Homo sapiens) | BDBM315477
(US10172858, Table 1.1 | US10172858, Table 1.22)Show InChI InChI=1S/C15H15N7O/c1-7(2)22-14-11(13(16)18-6-19-14)12(21-22)8-3-4-10-9(5-8)20-15(17)23-10/h3-7H,1-2H3,(H2,17,20)(H2,16,18,19) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
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MCE
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Nestl� Skin Health R&D
Curated by ChEMBL
| Assay Description
Inhibition of mTORC2 in human A431 cells assessed as AKT phosphorylation at S473 residue incubated for 3 hrs by HTRF assay |
ACS Med Chem Lett 10: 1561-1567 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00401
BindingDB Entry DOI: 10.7270/Q2P272KM |
More data for this
Ligand-Target Pair | |
Target of rapamycin complex 2 subunit MAPKAP1
(Homo sapiens) | BDBM50529393
(CHEMBL4564479 | US11731973, Example 24)Show InChI InChI=1S/C15H15N7O/c1-7(2)22-13-9(6-18-14(16)20-13)12(21-22)8-3-4-11-10(5-8)19-15(17)23-11/h3-7H,1-2H3,(H2,17,19)(H2,16,18,20) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
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 |
Nestl� Skin Health R&D
Curated by ChEMBL
| Assay Description
Inhibition of mTORC2 in human A431 cells assessed as AKT phosphorylation at S473 residue incubated for 3 hrs by HTRF assay |
ACS Med Chem Lett 10: 1561-1567 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00401
BindingDB Entry DOI: 10.7270/Q2P272KM |
More data for this
Ligand-Target Pair | |
Disintegrin and metalloproteinase domain-containing protein 17
(Homo sapiens (Human)) | BDBM50453838
(CHEMBL4206825)Show SMILES Cc1cc(COc2ccc(cc2)S(=O)(=O)NC2(CC(=O)NO)CN(C2)C(=O)N2CCCCC2)c2ccccc2n1 Show InChI InChI=1S/C28H33N5O6S/c1-20-15-21(24-7-3-4-8-25(24)29-20)17-39-22-9-11-23(12-10-22)40(37,38)31-28(16-26(34)30-36)18-33(19-28)27(35)32-13-5-2-6-14-32/h3-4,7-12,15,31,36H,2,5-6,13-14,16-19H2,1H3,(H,30,34) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
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 |
Nestl� Skin Health R&D
Curated by ChEMBL
| Assay Description
Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha production incubated overnight by HTRF assay |
Bioorg Med Chem 26: 945-956 (2018)
Article DOI: 10.1016/j.bmc.2017.07.054
BindingDB Entry DOI: 10.7270/Q2RX9FPH |
More data for this
Ligand-Target Pair | |
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