Found 25 hits Enz. Inhib. hit(s) with all data for entry = 50042583 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)) | BDBM50428131
(CHEMBL2331687)Show SMILES C[C@H]1COCCN1c1nc(nc2CN(CCc12)c1ncccn1)-c1ccc(Nc2nccc(=O)[nH]2)cc1 |r| Show InChI InChI=1S/C26H27N9O2/c1-17-16-37-14-13-35(17)24-20-8-12-34(26-28-9-2-10-29-26)15-21(20)31-23(33-24)18-3-5-19(6-4-18)30-25-27-11-7-22(36)32-25/h2-7,9-11,17H,8,12-16H2,1H3,(H2,27,30,32,36)/t17-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibition of recombinant mTOR (1360 to 2549)+GBL (unknown origin) using GFP-4E-BP1 as substrate after 30 mins by FRET assay |
ACS Med Chem Lett 4: 103-7 (2013)
Article DOI: 10.1021/ml3003132
BindingDB Entry DOI: 10.7270/Q28C9XK3 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase mTOR
(Homo sapiens (Human)) | BDBM50428125
(CHEMBL2331677)Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2CN(CCc2c(n1)N1CCOC[C@@H]1C)c1nccn1C |r| Show InChI InChI=1S/C25H32N8O2/c1-4-26-24(34)28-19-7-5-18(6-8-19)22-29-21-15-32(25-27-10-12-31(25)3)11-9-20(21)23(30-22)33-13-14-35-16-17(33)2/h5-8,10,12,17H,4,9,11,13-16H2,1-3H3,(H2,26,28,34)/t17-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibition of recombinant mTOR (1360 to 2549)+GBL (unknown origin) using GFP-4E-BP1 as substrate after 30 mins by FRET assay |
ACS Med Chem Lett 4: 103-7 (2013)
Article DOI: 10.1021/ml3003132
BindingDB Entry DOI: 10.7270/Q28C9XK3 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase mTOR
(Homo sapiens (Human)) | BDBM50400338
(CHEMBL2181522)Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2CN(CCc2c(n1)N1CCOC[C@@H]1C)c1ncccn1 |r| Show InChI InChI=1S/C25H30N8O2/c1-3-26-25(34)29-19-7-5-18(6-8-19)22-30-21-15-32(24-27-10-4-11-28-24)12-9-20(21)23(31-22)33-13-14-35-16-17(33)2/h4-8,10-11,17H,3,9,12-16H2,1-2H3,(H2,26,29,34)/t17-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibition of recombinant mTOR (1360 to 2549)+GBL (unknown origin) using GFP-4E-BP1 as substrate after 30 mins by FRET assay |
ACS Med Chem Lett 4: 103-7 (2013)
Article DOI: 10.1021/ml3003132
BindingDB Entry DOI: 10.7270/Q28C9XK3 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase mTOR
(Homo sapiens (Human)) | BDBM50428127
(CHEMBL2331689)Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2CN(CCc2c(n1)N1CCOC[C@@H]1C)c1ccnc(C)n1 |r| Show InChI InChI=1S/C26H32N8O2/c1-4-27-26(35)30-20-7-5-19(6-8-20)24-31-22-15-33(23-9-11-28-18(3)29-23)12-10-21(22)25(32-24)34-13-14-36-16-17(34)2/h5-9,11,17H,4,10,12-16H2,1-3H3,(H2,27,30,35)/t17-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibition of recombinant mTOR (1360 to 2549)+GBL (unknown origin) using GFP-4E-BP1 as substrate after 30 mins by FRET assay |
ACS Med Chem Lett 4: 103-7 (2013)
Article DOI: 10.1021/ml3003132
BindingDB Entry DOI: 10.7270/Q28C9XK3 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase mTOR
(Homo sapiens (Human)) | BDBM50428136
(CHEMBL2331682)Show SMILES FCCNC(=O)Nc1ccc(cc1)-c1nc2CN(CCc2c(n1)N1CCOCC1)c1ncccn1 Show InChI InChI=1S/C24H27FN8O2/c25-7-10-28-24(34)29-18-4-2-17(3-5-18)21-30-20-16-33(23-26-8-1-9-27-23)11-6-19(20)22(31-21)32-12-14-35-15-13-32/h1-5,8-9H,6-7,10-16H2,(H2,28,29,34) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibition of recombinant mTOR (1360 to 2549)+GBL (unknown origin) using GFP-4E-BP1 as substrate after 30 mins by FRET assay |
ACS Med Chem Lett 4: 103-7 (2013)
Article DOI: 10.1021/ml3003132
BindingDB Entry DOI: 10.7270/Q28C9XK3 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase mTOR
(Homo sapiens (Human)) | BDBM50428126
(CHEMBL2331676)Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2CN(CCc2c(n1)N1CCOC[C@@H]1C)c1cc(C)ncn1 |r| Show InChI InChI=1S/C26H32N8O2/c1-4-27-26(35)30-20-7-5-19(6-8-20)24-31-22-14-33(23-13-17(2)28-16-29-23)10-9-21(22)25(32-24)34-11-12-36-15-18(34)3/h5-8,13,16,18H,4,9-12,14-15H2,1-3H3,(H2,27,30,35)/t18-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibition of recombinant mTOR (1360 to 2549)+GBL (unknown origin) using GFP-4E-BP1 as substrate after 30 mins by FRET assay |
ACS Med Chem Lett 4: 103-7 (2013)
Article DOI: 10.1021/ml3003132
BindingDB Entry DOI: 10.7270/Q28C9XK3 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase mTOR
(Homo sapiens (Human)) | BDBM50428134
(CHEMBL2331684)Show SMILES C[C@H]1COCCN1c1nc(nc2CN(CCc12)c1ncccn1)-c1ccc(Nc2nn(C)c(=O)[nH]2)cc1 |r| Show InChI InChI=1S/C25H28N10O2/c1-16-15-37-13-12-35(16)22-19-8-11-34(24-26-9-3-10-27-24)14-20(19)29-21(30-22)17-4-6-18(7-5-17)28-23-31-25(36)33(2)32-23/h3-7,9-10,16H,8,11-15H2,1-2H3,(H2,28,31,32,36)/t16-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 2.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibition of recombinant mTOR (1360 to 2549)+GBL (unknown origin) using GFP-4E-BP1 as substrate after 30 mins by FRET assay |
ACS Med Chem Lett 4: 103-7 (2013)
Article DOI: 10.1021/ml3003132
BindingDB Entry DOI: 10.7270/Q28C9XK3 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase mTOR
(Homo sapiens (Human)) | BDBM50428128
(CHEMBL2331688)Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2CN(CCc2c(n1)N1CCOC[C@@H]1C)c1ncc(F)cn1 |r| Show InChI InChI=1S/C25H29FN8O2/c1-3-27-25(35)30-19-6-4-17(5-7-19)22-31-21-14-33(24-28-12-18(26)13-29-24)9-8-20(21)23(32-22)34-10-11-36-15-16(34)2/h4-7,12-13,16H,3,8-11,14-15H2,1-2H3,(H2,27,30,35)/t16-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 3.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibition of recombinant mTOR (1360 to 2549)+GBL (unknown origin) using GFP-4E-BP1 as substrate after 30 mins by FRET assay |
ACS Med Chem Lett 4: 103-7 (2013)
Article DOI: 10.1021/ml3003132
BindingDB Entry DOI: 10.7270/Q28C9XK3 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase mTOR
(Homo sapiens (Human)) | BDBM50428123
(CHEMBL2331680 | GDC-0349)Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2CN(CCc2c(n1)N1CCOC[C@@H]1C)C1COC1 |r| Show InChI InChI=1S/C24H32N6O3/c1-3-25-24(31)26-18-6-4-17(5-7-18)22-27-21-12-29(19-14-33-15-19)9-8-20(21)23(28-22)30-10-11-32-13-16(30)2/h4-7,16,19H,3,8-15H2,1-2H3,(H2,25,26,31)/t16-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 3.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibition of recombinant mTOR (1360 to 2549)+GBL (unknown origin) using GFP-4E-BP1 as substrate after 30 mins by FRET assay |
ACS Med Chem Lett 4: 103-7 (2013)
Article DOI: 10.1021/ml3003132
BindingDB Entry DOI: 10.7270/Q28C9XK3 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase mTOR
(Homo sapiens (Human)) | BDBM50428129
(CHEMBL2331679)Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2CN(CCc2c(n1)N1CCOC[C@@H]1C)S(C)(=O)=O |r| Show InChI InChI=1S/C22H30N6O4S/c1-4-23-22(29)24-17-7-5-16(6-8-17)20-25-19-13-27(33(3,30)31)10-9-18(19)21(26-20)28-11-12-32-14-15(28)2/h5-8,15H,4,9-14H2,1-3H3,(H2,23,24,29)/t15-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibition of recombinant mTOR (1360 to 2549)+GBL (unknown origin) using GFP-4E-BP1 as substrate after 30 mins by FRET assay |
ACS Med Chem Lett 4: 103-7 (2013)
Article DOI: 10.1021/ml3003132
BindingDB Entry DOI: 10.7270/Q28C9XK3 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase mTOR
(Homo sapiens (Human)) | BDBM50428130
(CHEMBL2331558)Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2CN(CCc2c(n1)N1CCOC[C@@H]1C)C1CCCC1 |r| Show InChI InChI=1S/C26H36N6O2/c1-3-27-26(33)28-20-10-8-19(9-11-20)24-29-23-16-31(21-6-4-5-7-21)13-12-22(23)25(30-24)32-14-15-34-17-18(32)2/h8-11,18,21H,3-7,12-17H2,1-2H3,(H2,27,28,33)/t18-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibition of recombinant mTOR (1360 to 2549)+GBL (unknown origin) using GFP-4E-BP1 as substrate after 30 mins by FRET assay |
ACS Med Chem Lett 4: 103-7 (2013)
Article DOI: 10.1021/ml3003132
BindingDB Entry DOI: 10.7270/Q28C9XK3 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase mTOR
(Homo sapiens (Human)) | BDBM50400339
(CHEMBL2181661)Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2CN(CCc2c(n1)N1CCOCC1)c1ncccn1 Show InChI InChI=1S/C24H28N8O2/c1-2-25-24(33)28-18-6-4-17(5-7-18)21-29-20-16-32(23-26-9-3-10-27-23)11-8-19(20)22(30-21)31-12-14-34-15-13-31/h3-7,9-10H,2,8,11-16H2,1H3,(H2,25,28,33) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 5.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibition of recombinant mTOR (1360 to 2549)+GBL (unknown origin) using GFP-4E-BP1 as substrate after 30 mins by FRET assay |
ACS Med Chem Lett 4: 103-7 (2013)
Article DOI: 10.1021/ml3003132
BindingDB Entry DOI: 10.7270/Q28C9XK3 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase mTOR
(Homo sapiens (Human)) | BDBM50428132
(CHEMBL2331686)Show SMILES O=c1cccc(Nc2ccc(cc2)-c2nc3CN(CCc3c(n2)N2CCOCC2)c2ncccn2)[nH]1 Show InChI InChI=1S/C26H26N8O2/c35-23-4-1-3-22(31-23)29-19-7-5-18(6-8-19)24-30-21-17-34(26-27-10-2-11-28-26)12-9-20(21)25(32-24)33-13-15-36-16-14-33/h1-8,10-11H,9,12-17H2,(H2,29,31,35) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 6.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibition of recombinant mTOR (1360 to 2549)+GBL (unknown origin) using GFP-4E-BP1 as substrate after 30 mins by FRET assay |
ACS Med Chem Lett 4: 103-7 (2013)
Article DOI: 10.1021/ml3003132
BindingDB Entry DOI: 10.7270/Q28C9XK3 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase mTOR
(Homo sapiens (Human)) | BDBM50428124
(CHEMBL2331678)Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2CN(CCc2c(n1)N1CCOC[C@@H]1C)C(C)C |r| Show InChI InChI=1S/C24H34N6O2/c1-5-25-24(31)26-19-8-6-18(7-9-19)22-27-21-14-29(16(2)3)11-10-20(21)23(28-22)30-12-13-32-15-17(30)4/h6-9,16-17H,5,10-15H2,1-4H3,(H2,25,26,31)/t17-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 9.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibition of recombinant mTOR (1360 to 2549)+GBL (unknown origin) using GFP-4E-BP1 as substrate after 30 mins by FRET assay |
ACS Med Chem Lett 4: 103-7 (2013)
Article DOI: 10.1021/ml3003132
BindingDB Entry DOI: 10.7270/Q28C9XK3 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase mTOR
(Homo sapiens (Human)) | BDBM50428133
(CHEMBL2331685)Show SMILES CCNc1c(Nc2ccc(cc2)-c2nc3CN(CCc3c(n2)N2CCOC[C@@H]2C)c2ncccn2)c(=O)c1=O |r| Show InChI InChI=1S/C28H30N8O3/c1-3-29-22-23(25(38)24(22)37)32-19-7-5-18(6-8-19)26-33-21-15-35(28-30-10-4-11-31-28)12-9-20(21)27(34-26)36-13-14-39-16-17(36)2/h4-8,10-11,17,29,32H,3,9,12-16H2,1-2H3/t17-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 13 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibition of recombinant mTOR (1360 to 2549)+GBL (unknown origin) using GFP-4E-BP1 as substrate after 30 mins by FRET assay |
ACS Med Chem Lett 4: 103-7 (2013)
Article DOI: 10.1021/ml3003132
BindingDB Entry DOI: 10.7270/Q28C9XK3 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase mTOR
(Homo sapiens (Human)) | BDBM50428135
(CHEMBL2331683)Show SMILES C1CN(CCO1)c1nc(nc2CN(CCc12)c1ncccn1)-c1ccc(Nc2ncccn2)cc1 Show InChI InChI=1S/C25H25N9O/c1-8-26-24(27-9-1)30-19-5-3-18(4-6-19)22-31-21-17-34(25-28-10-2-11-29-25)12-7-20(21)23(32-22)33-13-15-35-16-14-33/h1-6,8-11H,7,12-17H2,(H,26,27,30) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 220 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibition of recombinant mTOR (1360 to 2549)+GBL (unknown origin) using GFP-4E-BP1 as substrate after 30 mins by FRET assay |
ACS Med Chem Lett 4: 103-7 (2013)
Article DOI: 10.1021/ml3003132
BindingDB Entry DOI: 10.7270/Q28C9XK3 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50400338
(CHEMBL2181522)Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2CN(CCc2c(n1)N1CCOC[C@@H]1C)c1ncccn1 |r| Show InChI InChI=1S/C25H30N8O2/c1-3-26-25(34)29-19-7-5-18(6-8-19)22-30-21-15-32(24-27-10-4-11-28-24)12-9-20(21)23(31-22)33-13-14-35-16-17(33)2/h4-8,10-11,17H,3,9,12-16H2,1-2H3,(H2,26,29,34)/t17-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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CHEMBL
MCE
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| n/a | n/a | 900 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Time-dependent inhibition of CYP3A4 in human liver microsome using midazolam as substrate by TDI shift assay |
ACS Med Chem Lett 4: 103-7 (2013)
Article DOI: 10.1021/ml3003132
BindingDB Entry DOI: 10.7270/Q28C9XK3 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50428128
(CHEMBL2331688)Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2CN(CCc2c(n1)N1CCOC[C@@H]1C)c1ncc(F)cn1 |r| Show InChI InChI=1S/C25H29FN8O2/c1-3-27-25(35)30-19-6-4-17(5-7-19)22-31-21-14-33(24-28-12-18(26)13-29-24)9-8-20(21)23(32-22)34-10-11-36-15-16(34)2/h4-7,12-13,16H,3,8-11,14-15H2,1-2H3,(H2,27,30,35)/t16-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Time-dependent inhibition of CYP3A4 in human liver microsome using midazolam as substrate by TDI shift assay |
ACS Med Chem Lett 4: 103-7 (2013)
Article DOI: 10.1021/ml3003132
BindingDB Entry DOI: 10.7270/Q28C9XK3 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50428127
(CHEMBL2331689)Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2CN(CCc2c(n1)N1CCOC[C@@H]1C)c1ccnc(C)n1 |r| Show InChI InChI=1S/C26H32N8O2/c1-4-27-26(35)30-20-7-5-19(6-8-20)24-31-22-15-33(23-9-11-28-18(3)29-23)12-10-21(22)25(32-24)34-13-14-36-16-17(34)2/h5-9,11,17H,4,10,12-16H2,1-3H3,(H2,27,30,35)/t17-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Time-dependent inhibition of CYP3A4 in human liver microsome using midazolam as substrate by TDI shift assay |
ACS Med Chem Lett 4: 103-7 (2013)
Article DOI: 10.1021/ml3003132
BindingDB Entry DOI: 10.7270/Q28C9XK3 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50428126
(CHEMBL2331676)Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2CN(CCc2c(n1)N1CCOC[C@@H]1C)c1cc(C)ncn1 |r| Show InChI InChI=1S/C26H32N8O2/c1-4-27-26(35)30-20-7-5-19(6-8-20)24-31-22-14-33(23-13-17(2)28-16-29-23)10-9-21(22)25(32-24)34-11-12-36-15-18(34)3/h5-8,13,16,18H,4,9-12,14-15H2,1-3H3,(H2,27,30,35)/t18-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 8.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Time-dependent inhibition of CYP3A4 in human liver microsome using midazolam as substrate by TDI shift assay |
ACS Med Chem Lett 4: 103-7 (2013)
Article DOI: 10.1021/ml3003132
BindingDB Entry DOI: 10.7270/Q28C9XK3 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50428124
(CHEMBL2331678)Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2CN(CCc2c(n1)N1CCOC[C@@H]1C)C(C)C |r| Show InChI InChI=1S/C24H34N6O2/c1-5-25-24(31)26-19-8-6-18(7-9-19)22-27-21-14-29(16(2)3)11-10-20(21)23(28-22)30-12-13-32-15-17(30)4/h6-9,16-17H,5,10-15H2,1-4H3,(H2,25,26,31)/t17-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 8.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by patch clamp assay |
ACS Med Chem Lett 4: 103-7 (2013)
Article DOI: 10.1021/ml3003132
BindingDB Entry DOI: 10.7270/Q28C9XK3 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50428124
(CHEMBL2331678)Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2CN(CCc2c(n1)N1CCOC[C@@H]1C)C(C)C |r| Show InChI InChI=1S/C24H34N6O2/c1-5-25-24(31)26-19-8-6-18(7-9-19)22-27-21-14-29(16(2)3)11-10-20(21)23(28-22)30-12-13-32-15-17(30)4/h6-9,16-17H,5,10-15H2,1-4H3,(H2,25,26,31)/t17-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Time-dependent inhibition of CYP3A4 in human liver microsome using midazolam as substrate by TDI shift assay |
ACS Med Chem Lett 4: 103-7 (2013)
Article DOI: 10.1021/ml3003132
BindingDB Entry DOI: 10.7270/Q28C9XK3 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50428123
(CHEMBL2331680 | GDC-0349)Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2CN(CCc2c(n1)N1CCOC[C@@H]1C)C1COC1 |r| Show InChI InChI=1S/C24H32N6O3/c1-3-25-24(31)26-18-6-4-17(5-7-18)22-27-21-12-29(19-14-33-15-19)9-8-20(21)23(28-22)30-10-11-32-13-16(30)2/h4-7,16,19H,3,8-15H2,1-2H3,(H2,25,26,31)/t16-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Time-dependent inhibition of CYP3A4 in human liver microsome using midazolam as substrate by TDI shift assay |
ACS Med Chem Lett 4: 103-7 (2013)
Article DOI: 10.1021/ml3003132
BindingDB Entry DOI: 10.7270/Q28C9XK3 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50428125
(CHEMBL2331677)Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2CN(CCc2c(n1)N1CCOC[C@@H]1C)c1nccn1C |r| Show InChI InChI=1S/C25H32N8O2/c1-4-26-24(34)28-19-7-5-18(6-8-19)22-29-21-15-32(25-27-10-12-31(25)3)11-9-20(21)23(30-22)33-13-14-35-16-17(33)2/h5-8,10,12,17H,4,9,11,13-16H2,1-3H3,(H2,26,28,34)/t17-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Time-dependent inhibition of CYP3A4 in human liver microsome using midazolam as substrate by TDI shift assay |
ACS Med Chem Lett 4: 103-7 (2013)
Article DOI: 10.1021/ml3003132
BindingDB Entry DOI: 10.7270/Q28C9XK3 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50428123
(CHEMBL2331680 | GDC-0349)Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nc2CN(CCc2c(n1)N1CCOC[C@@H]1C)C1COC1 |r| Show InChI InChI=1S/C24H32N6O3/c1-3-25-24(31)26-18-6-4-17(5-7-18)22-27-21-12-29(19-14-33-15-19)9-8-20(21)23(28-22)30-10-11-32-13-16(30)2/h4-7,16,19H,3,8-15H2,1-2H3,(H2,25,26,31)/t16-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Genentech
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by patch clamp assay |
ACS Med Chem Lett 4: 103-7 (2013)
Article DOI: 10.1021/ml3003132
BindingDB Entry DOI: 10.7270/Q28C9XK3 |
More data for this
Ligand-Target Pair | |
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