Found 423 hits with Last Name = 'sakwa' and Initial = 's' 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 |
|---|
Renin
(Homo sapiens (Human)) | BDBM50065428
(CHEMBL3401350)Show SMILES CC(C)[C@]1(C)CC(=O)N(Cc2cc(F)cc(c2)C(=O)N[C@@H](C)c2ccccc2)C(=N)N1 |r| Show InChI InChI=1S/C24H29FN4O2/c1-15(2)24(4)13-21(30)29(23(26)28-24)14-17-10-19(12-20(25)11-17)22(31)27-16(3)18-8-6-5-7-9-18/h5-12,15-16H,13-14H2,1-4H3,(H2,26,28)(H,27,31)/t16-,24-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of renin (unknown origin) |
Bioorg Med Chem Lett 25: 1592-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.003
BindingDB Entry DOI: 10.7270/Q2X63PMJ |
More data for this
Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50065395
(CHEMBL3401345)Show SMILES CC(C)[C@]1(C)CC(=O)N(Cc2cccc(c2)N2CC(CC2=O)c2cccc(Cl)c2)C(=N)N1 |r| Show InChI InChI=1S/C25H29ClN4O2/c1-16(2)25(3)13-23(32)30(24(27)28-25)14-17-6-4-9-21(10-17)29-15-19(12-22(29)31)18-7-5-8-20(26)11-18/h4-11,16,19H,12-15H2,1-3H3,(H2,27,28)/t19?,25-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of renin (unknown origin) |
Bioorg Med Chem Lett 25: 1592-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.003
BindingDB Entry DOI: 10.7270/Q2X63PMJ |
More data for this
Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50065426
(CHEMBL3401348)Show SMILES CC(C)[C@]1(C)CC(=O)N(Cc2cccc(c2)C(=O)N[C@@H](C)c2ccccc2)C(=N)N1 |r| Show InChI InChI=1S/C24H30N4O2/c1-16(2)24(4)14-21(29)28(23(25)27-24)15-18-9-8-12-20(13-18)22(30)26-17(3)19-10-6-5-7-11-19/h5-13,16-17H,14-15H2,1-4H3,(H2,25,27)(H,26,30)/t17-,24-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of renin (unknown origin) |
Bioorg Med Chem Lett 25: 1592-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.003
BindingDB Entry DOI: 10.7270/Q2X63PMJ |
More data for this
Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50065424
(CHEMBL3401346)Show SMILES CC(C)[C@]1(C)CC(=O)N(Cc2ccnc(c2)N2C[C@H](CC2=O)c2ccccc2)C(=N)N1 |r| Show InChI InChI=1S/C24H29N5O2/c1-16(2)24(3)13-22(31)29(23(25)27-24)14-17-9-10-26-20(11-17)28-15-19(12-21(28)30)18-7-5-4-6-8-18/h4-11,16,19H,12-15H2,1-3H3,(H2,25,27)/t19-,24-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of renin (unknown origin) |
Bioorg Med Chem Lett 25: 1592-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.003
BindingDB Entry DOI: 10.7270/Q2X63PMJ |
More data for this
Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50065425
(CHEMBL3401347)Show SMILES CC(C)[C@]1(C)CC(=O)N(Cc2ccnc(c2)N2CC[C@@H](C2)c2ccccc2)C(=N)N1 |r| Show InChI InChI=1S/C24H31N5O/c1-17(2)24(3)14-22(30)29(23(25)27-24)15-18-9-11-26-21(13-18)28-12-10-20(16-28)19-7-5-4-6-8-19/h4-9,11,13,17,20H,10,12,14-16H2,1-3H3,(H2,25,27)/t20-,24-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 15 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of renin (unknown origin) |
Bioorg Med Chem Lett 25: 1592-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.003
BindingDB Entry DOI: 10.7270/Q2X63PMJ |
More data for this
Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50065393
(CHEMBL3401344)Show SMILES CC(C)[C@]1(C)CC(=O)N(Cc2cc(F)cc(c2)N2C[C@H](CC2=O)c2ccccc2)C(=N)N1 |r| Show InChI InChI=1S/C25H29FN4O2/c1-16(2)25(3)13-23(32)30(24(27)28-25)14-17-9-20(26)12-21(10-17)29-15-19(11-22(29)31)18-7-5-4-6-8-18/h4-10,12,16,19H,11,13-15H2,1-3H3,(H2,27,28)/t19-,25-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 19 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of renin (unknown origin) |
Bioorg Med Chem Lett 25: 1592-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.003
BindingDB Entry DOI: 10.7270/Q2X63PMJ |
More data for this
Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50065391
(CHEMBL3401342)Show SMILES CC(C)[C@]1(C)CC(=O)N(Cc2cccc(c2)N2C[C@H](CC2=O)c2ccccc2)C(=N)N1 |r| Show InChI InChI=1S/C25H30N4O2/c1-17(2)25(3)14-23(31)29(24(26)27-25)15-18-8-7-11-21(12-18)28-16-20(13-22(28)30)19-9-5-4-6-10-19/h4-12,17,20H,13-16H2,1-3H3,(H2,26,27)/t20-,25-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| 44 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of renin (unknown origin) |
Bioorg Med Chem Lett 25: 1592-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.003
BindingDB Entry DOI: 10.7270/Q2X63PMJ |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Renin
(Homo sapiens (Human)) | BDBM50065390
(CHEMBL3401341)Show SMILES CC(C)[C@]1(C)CC(=O)N(Cc2cccc(c2)C(=O)NCc2ccccc2)C(=N)N1 |r| Show InChI InChI=1S/C23H28N4O2/c1-16(2)23(3)13-20(28)27(22(24)26-23)15-18-10-7-11-19(12-18)21(29)25-14-17-8-5-4-6-9-17/h4-12,16H,13-15H2,1-3H3,(H2,24,26)(H,25,29)/t23-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| 56 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of renin (unknown origin) |
Bioorg Med Chem Lett 25: 1592-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.003
BindingDB Entry DOI: 10.7270/Q2X63PMJ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Renin
(Homo sapiens (Human)) | BDBM50065389
(CHEMBL3401340)Show SMILES C[C@]1(CC(=O)N(Cc2cccc(c2)C(=O)NCc2ccccc2)C(=N)N1)c1ccc2sccc2c1 |r| Show InChI InChI=1S/C28H26N4O2S/c1-28(23-10-11-24-21(15-23)12-13-35-24)16-25(33)32(27(29)31-28)18-20-8-5-9-22(14-20)26(34)30-17-19-6-3-2-4-7-19/h2-15H,16-18H2,1H3,(H2,29,31)(H,30,34)/t28-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 82 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of renin (unknown origin) |
Bioorg Med Chem Lett 25: 1592-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.003
BindingDB Entry DOI: 10.7270/Q2X63PMJ |
More data for this
Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50065427
(CHEMBL3401349)Show SMILES CC(C)[C@]1(C)CC(=O)N(Cc2cccc(c2)C(=O)N[C@H](C)c2ccccc2)C(=N)N1 |r| Show InChI InChI=1S/C24H30N4O2/c1-16(2)24(4)14-21(29)28(23(25)27-24)15-18-9-8-12-20(13-18)22(30)26-17(3)19-10-6-5-7-11-19/h5-13,16-17H,14-15H2,1-4H3,(H2,25,27)(H,26,30)/t17-,24+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 86 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of renin (unknown origin) |
Bioorg Med Chem Lett 25: 1592-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.003
BindingDB Entry DOI: 10.7270/Q2X63PMJ |
More data for this
Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM50065428
(CHEMBL3401350)Show SMILES CC(C)[C@]1(C)CC(=O)N(Cc2cc(F)cc(c2)C(=O)N[C@@H](C)c2ccccc2)C(=N)N1 |r| Show InChI InChI=1S/C24H29FN4O2/c1-15(2)24(4)13-21(30)29(23(26)28-24)14-17-10-19(12-20(25)11-17)22(31)27-16(3)18-8-6-5-7-9-18/h5-12,15-16H,13-14H2,1-4H3,(H2,26,28)(H,27,31)/t16-,24-/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
| 180 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CathD (unknown origin) |
Bioorg Med Chem Lett 25: 1592-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.003
BindingDB Entry DOI: 10.7270/Q2X63PMJ |
More data for this
Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50065392
(CHEMBL3401343)Show SMILES CC(C)[C@]1(C)CC(=O)N(Cc2cccc(c2)N2C[C@@H](CC2=O)c2ccccc2)C(=N)N1 |r| Show InChI InChI=1S/C25H30N4O2/c1-17(2)25(3)14-23(31)29(24(26)27-25)15-18-8-7-11-21(12-18)28-16-20(13-22(28)30)19-9-5-4-6-10-19/h4-12,17,20H,13-16H2,1-3H3,(H2,26,27)/t20-,25+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 420 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of renin (unknown origin) |
Bioorg Med Chem Lett 25: 1592-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.003
BindingDB Entry DOI: 10.7270/Q2X63PMJ |
More data for this
Ligand-Target Pair | |
Beta-secretase 2
(Homo sapiens (Human)) | BDBM50065428
(CHEMBL3401350)Show SMILES CC(C)[C@]1(C)CC(=O)N(Cc2cc(F)cc(c2)C(=O)N[C@@H](C)c2ccccc2)C(=N)N1 |r| Show InChI InChI=1S/C24H29FN4O2/c1-15(2)24(4)13-21(30)29(23(26)28-24)14-17-10-19(12-20(25)11-17)22(31)27-16(3)18-8-6-5-7-9-18/h5-12,15-16H,13-14H2,1-4H3,(H2,26,28)(H,27,31)/t16-,24-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 480 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of BACE2 (unknown origin) |
Bioorg Med Chem Lett 25: 1592-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.003
BindingDB Entry DOI: 10.7270/Q2X63PMJ |
More data for this
Ligand-Target Pair | |
Cathepsin E
(Homo sapiens (Human)) | BDBM50065428
(CHEMBL3401350)Show SMILES CC(C)[C@]1(C)CC(=O)N(Cc2cc(F)cc(c2)C(=O)N[C@@H](C)c2ccccc2)C(=N)N1 |r| Show InChI InChI=1S/C24H29FN4O2/c1-15(2)24(4)13-21(30)29(23(26)28-24)14-17-10-19(12-20(25)11-17)22(31)27-16(3)18-8-6-5-7-9-18/h5-12,15-16H,13-14H2,1-4H3,(H2,26,28)(H,27,31)/t16-,24-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CathE (unknown origin) |
Bioorg Med Chem Lett 25: 1592-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.003
BindingDB Entry DOI: 10.7270/Q2X63PMJ |
More data for this
Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM50065390
(CHEMBL3401341)Show SMILES CC(C)[C@]1(C)CC(=O)N(Cc2cccc(c2)C(=O)NCc2ccccc2)C(=N)N1 |r| Show InChI InChI=1S/C23H28N4O2/c1-16(2)23(3)13-20(28)27(22(24)26-23)15-18-10-7-11-19(12-18)21(29)25-14-17-8-5-4-6-9-17/h4-12,16H,13-15H2,1-3H3,(H2,24,26)(H,25,29)/t23-/m0/s1 | 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
| 2.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CathD (unknown origin) |
Bioorg Med Chem Lett 25: 1592-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.003
BindingDB Entry DOI: 10.7270/Q2X63PMJ |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50065389
(CHEMBL3401340)Show SMILES C[C@]1(CC(=O)N(Cc2cccc(c2)C(=O)NCc2ccccc2)C(=N)N1)c1ccc2sccc2c1 |r| Show InChI InChI=1S/C28H26N4O2S/c1-28(23-10-11-24-21(15-23)12-13-35-24)16-25(33)32(27(29)31-28)18-20-8-5-9-22(14-20)26(34)30-17-19-6-3-2-4-7-19/h2-15H,16-18H2,1H3,(H2,29,31)(H,30,34)/t28-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 3.82E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 (unknown origin) |
Bioorg Med Chem Lett 25: 1592-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.003
BindingDB Entry DOI: 10.7270/Q2X63PMJ |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50065428
(CHEMBL3401350)Show SMILES CC(C)[C@]1(C)CC(=O)N(Cc2cc(F)cc(c2)C(=O)N[C@@H](C)c2ccccc2)C(=N)N1 |r| Show InChI InChI=1S/C24H29FN4O2/c1-15(2)24(4)13-21(30)29(23(26)28-24)14-17-10-19(12-20(25)11-17)22(31)27-16(3)18-8-6-5-7-9-18/h5-12,15-16H,13-14H2,1-4H3,(H2,26,28)(H,27,31)/t16-,24-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 (unknown origin) |
Bioorg Med Chem Lett 25: 1592-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.003
BindingDB Entry DOI: 10.7270/Q2X63PMJ |
More data for this
Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50065390
(CHEMBL3401341)Show SMILES CC(C)[C@]1(C)CC(=O)N(Cc2cccc(c2)C(=O)NCc2ccccc2)C(=N)N1 |r| Show InChI InChI=1S/C23H28N4O2/c1-16(2)23(3)13-20(28)27(22(24)26-23)15-18-10-7-11-19(12-18)21(29)25-14-17-8-5-4-6-9-17/h4-12,16H,13-15H2,1-3H3,(H2,24,26)(H,25,29)/t23-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of BACE1 (unknown origin) |
Bioorg Med Chem Lett 25: 1592-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.003
BindingDB Entry DOI: 10.7270/Q2X63PMJ |
More data for this
Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM50065389
(CHEMBL3401340)Show SMILES C[C@]1(CC(=O)N(Cc2cccc(c2)C(=O)NCc2ccccc2)C(=N)N1)c1ccc2sccc2c1 |r| Show InChI InChI=1S/C28H26N4O2S/c1-28(23-10-11-24-21(15-23)12-13-35-24)16-25(33)32(27(29)31-28)18-20-8-5-9-22(14-20)26(34)30-17-19-6-3-2-4-7-19/h2-15H,16-18H2,1H3,(H2,29,31)(H,30,34)/t28-/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
| 1.95E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of CathD (unknown origin) |
Bioorg Med Chem Lett 25: 1592-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.003
BindingDB Entry DOI: 10.7270/Q2X63PMJ |
More data for this
Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM98678
(US8497286, 154)Show SMILES CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H]([C@@H]1O)C(=O)N(C1CC1)c1ccc(cn1)C(C)C |r| Show InChI InChI=1S/C26H42N4O4/c1-6-34-15-19(11-16(2)3)29-25(32)21-13-27-14-22(24(21)31)26(33)30(20-8-9-20)23-10-7-18(12-28-23)17(4)5/h7,10,12,16-17,19-22,24,27,31H,6,8-9,11,13-15H2,1-5H3,(H,29,32)/t19-,21-,22+,24-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 0.200 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of renin (unknown origin) |
Bioorg Med Chem Lett 25: 1592-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.003
BindingDB Entry DOI: 10.7270/Q2X63PMJ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Renin
(Homo sapiens (Human)) | BDBM50382334
(CHEMBL1276678)Show SMILES CN[C@H](CNC(=O)N1CCC[C@H](C1)[C@@H](OCCNC(=O)OC)c1cccc(Cl)c1)C[C@H]1CCCOC1 |r| Show InChI InChI=1S/C26H41ClN4O5/c1-28-23(14-19-6-5-12-35-18-19)16-30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32)/t19-,21-,23+,24+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of renin (unknown origin) |
Bioorg Med Chem Lett 25: 1592-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.003
BindingDB Entry DOI: 10.7270/Q2X63PMJ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Renin
(Homo sapiens (Human)) | BDBM17950
((2S,4S,5S,7S)-5-amino-N-(2-carbamoyl-2,2-dimethyle...)Show SMILES COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC |r| Show InChI InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
MMDB
PDB
Article
PubMed
| n/a | n/a | 0.600 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of renin (unknown origin) |
Bioorg Med Chem Lett 25: 1592-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.003
BindingDB Entry DOI: 10.7270/Q2X63PMJ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50533742
(CHEMBL4593786)Show SMILES Cl.Cn1cc(nn1)S(=O)(=O)N1CCN(CC1)C1(CNC(=O)c2ccc(cc2Cl)C(F)(F)F)CCC(F)(F)CC1 Show InChI InChI=1S/C22H26ClF5N6O3S/c1-32-13-18(30-31-32)38(36,37)34-10-8-33(9-11-34)20(4-6-21(24,25)7-5-20)14-29-19(35)16-3-2-15(12-17(16)23)22(26,27)28/h2-3,12-13H,4-11,14H2,1H3,(H,29,35) | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.671 | n/a | n/a | n/a | n/a | n/a | n/a |
AMRI
Curated by ChEMBL
| Assay Description
Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycin... |
J Med Chem 59: 8473-94 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00914
BindingDB Entry DOI: 10.7270/Q23R0XC7 |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50533732
(CHEMBL4526580)Show SMILES Cl.Cn1cc(nn1)S(=O)(=O)N1CCN(CC1)C1(CNC(=O)c2c(Cl)cccc2OC(F)(F)F)CCC(F)(F)CC1 Show InChI InChI=1S/C22H26ClF5N6O4S/c1-32-13-17(30-31-32)39(36,37)34-11-9-33(10-12-34)20(5-7-21(24,25)8-6-20)14-29-19(35)18-15(23)3-2-4-16(18)38-22(26,27)28/h2-4,13H,5-12,14H2,1H3,(H,29,35) | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.726 | n/a | n/a | n/a | n/a | n/a | n/a |
AMRI
Curated by ChEMBL
| Assay Description
Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycin... |
J Med Chem 59: 8473-94 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00914
BindingDB Entry DOI: 10.7270/Q23R0XC7 |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50533748
(CHEMBL4468117)Show SMILES Cl.Cn1cc(nn1)S(=O)(=O)N1CCN(CC1)C1(CNC(=O)c2ccc(cc2C(F)(F)F)C(F)(F)F)CCC(F)(F)CC1 Show InChI InChI=1S/C23H26F8N6O3S/c1-35-13-18(33-34-35)41(39,40)37-10-8-36(9-11-37)20(4-6-21(24,25)7-5-20)14-32-19(38)16-3-2-15(22(26,27)28)12-17(16)23(29,30)31/h2-3,12-13H,4-11,14H2,1H3,(H,32,38) | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.733 | n/a | n/a | n/a | n/a | n/a | n/a |
AMRI
Curated by ChEMBL
| Assay Description
Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycin... |
J Med Chem 59: 8473-94 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00914
BindingDB Entry DOI: 10.7270/Q23R0XC7 |
More data for this
Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50392953
(CHEMBL2152353)Show SMILES CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(CC1(C)C)c1ccccc1Cl)C(=O)NC1C2CC3CC1CC(O)(C3)C2 |r,wU:4.4,2.2,wD:6.6,TLB:38:35:28.29.30:32,36:35:28:30.31.32,27:28:34.38.35:30.31.32,27:28:32:34.35.37,THB:38:29:32:34.35.37,37:35:28:30.31.32,37:31:28:34.38.35,(13.51,-6.54,;12.17,-7.31,;12.17,-8.85,;10.84,-9.62,;9.51,-8.85,;9.51,-7.31,;8.17,-9.62,;6.84,-8.85,;8.17,-11.16,;6.84,-11.93,;5.5,-11.17,;4.16,-11.94,;2.83,-11.17,;4.18,-13.47,;5.51,-14.24,;6.84,-13.48,;7.61,-14.81,;8.38,-13.48,;2.85,-14.25,;1.51,-13.49,;.18,-14.26,;.18,-15.8,;1.52,-16.57,;2.85,-15.8,;4.19,-16.57,;13.51,-9.62,;13.51,-11.16,;14.84,-8.86,;16.17,-9.63,;17.67,-9.21,;17.67,-7.62,;18.71,-6.39,;17.36,-6.87,;17.37,-8.35,;18.7,-8.84,;20.09,-8.5,;21.42,-9.26,;20.1,-6.97,;19.08,-9.77,)| Show InChI InChI=1S/C30H45ClN4O4/c1-4-19(28(38)33-27-20-9-18-10-21(27)14-30(39,12-18)13-20)11-25(36)23(32)15-34-16-26(37)35(17-29(34,2)3)24-8-6-5-7-22(24)31/h5-8,18-21,23,25,27,36,39H,4,9-17,32H2,1-3H3,(H,33,38)/t18?,19-,20?,21?,23+,25+,27?,30?/m1/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 | 0.900 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of renin (unknown origin) |
Bioorg Med Chem Lett 25: 1592-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.003
BindingDB Entry DOI: 10.7270/Q2X63PMJ |
More data for this
Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50347010
(CHEMBL1796063)Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)cc(Br)c1C |r| Show InChI InChI=1S/C27H36BrN3O3/c1-18-20(5-4-12-34-3)13-19(14-25(18)28)17-31(22-6-7-22)27(33)24-16-29-10-8-23(24)21-9-11-30(2)26(32)15-21/h9,11,13-15,22-24,29H,4-8,10,12,16-17H2,1-3H3/t23-,24+/m1/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 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of renin (unknown origin) |
Bioorg Med Chem Lett 25: 1592-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.02.003
BindingDB Entry DOI: 10.7270/Q2X63PMJ |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50533727
(CHEMBL4456392)Show SMILES Cl.Cn1cc(nn1)S(=O)(=O)N1CCN(CC1)C1(CNC(=O)c2ccc(F)cc2Cl)CCC(F)(F)CC1 Show InChI InChI=1S/C21H26ClF3N6O3S/c1-29-13-18(27-28-29)35(33,34)31-10-8-30(9-11-31)20(4-6-21(24,25)7-5-20)14-26-19(32)16-3-2-15(23)12-17(16)22/h2-3,12-13H,4-11,14H2,1H3,(H,26,32) | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.10 | n/a | n/a | n/a | n/a | n/a | n/a |
AMRI
Curated by ChEMBL
| Assay Description
Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycin... |
J Med Chem 59: 8473-94 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00914
BindingDB Entry DOI: 10.7270/Q23R0XC7 |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50533730
(CHEMBL4582587)Show SMILES Cl.Cn1cc(nn1)S(=O)(=O)N1CCN(CC1)C1(CNC(=O)c2ccc(Cl)cc2Cl)CCC(F)(F)CC1 Show InChI InChI=1S/C21H26Cl2F2N6O3S/c1-29-13-18(27-28-29)35(33,34)31-10-8-30(9-11-31)20(4-6-21(24,25)7-5-20)14-26-19(32)16-3-2-15(22)12-17(16)23/h2-3,12-13H,4-11,14H2,1H3,(H,26,32) | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.20 | n/a | n/a | n/a | n/a | n/a | n/a |
AMRI
Curated by ChEMBL
| Assay Description
Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycin... |
J Med Chem 59: 8473-94 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00914
BindingDB Entry DOI: 10.7270/Q23R0XC7 |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50533749
(CHEMBL4516089)Show SMILES Cl.Cn1cc(nn1)S(=O)(=O)N1CCN(CC1)C1(CNC(=O)c2c(Cl)cccc2Cl)CCC(F)(F)CC1 Show InChI InChI=1S/C21H26Cl2F2N6O3S/c1-29-13-17(27-28-29)35(33,34)31-11-9-30(10-12-31)20(5-7-21(24,25)8-6-20)14-26-19(32)18-15(22)3-2-4-16(18)23/h2-4,13H,5-12,14H2,1H3,(H,26,32) | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.30 | n/a | n/a | n/a | n/a | n/a | n/a |
AMRI
Curated by ChEMBL
| Assay Description
Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycin... |
J Med Chem 59: 8473-94 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00914
BindingDB Entry DOI: 10.7270/Q23R0XC7 |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50533725
(CHEMBL4579165)Show SMILES Cl.Cn1cc(nn1)S(=O)(=O)N1CCN(CC1)C1(CNC(=O)c2ccc(Cl)cc2Cl)CCCCC1 Show InChI InChI=1S/C21H28Cl2N6O3S/c1-27-14-19(25-26-27)33(31,32)29-11-9-28(10-12-29)21(7-3-2-4-8-21)15-24-20(30)17-6-5-16(22)13-18(17)23/h5-6,13-14H,2-4,7-12,15H2,1H3,(H,24,30) | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.5 | n/a | n/a | n/a | n/a | n/a | n/a |
AMRI
Curated by ChEMBL
| Assay Description
Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycin... |
J Med Chem 59: 8473-94 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00914
BindingDB Entry DOI: 10.7270/Q23R0XC7 |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50533723
(CHEMBL4572086)Show SMILES Cl.Cn1cnc(c1)S(=O)(=O)N1CCN(CC1)C1(CNC(=O)c2c(Cl)cccc2OC(F)(F)F)CCC(F)(F)CC1 Show InChI InChI=1S/C23H27ClF5N5O4S/c1-32-13-18(31-15-32)39(36,37)34-11-9-33(10-12-34)21(5-7-22(25,26)8-6-21)14-30-20(35)19-16(24)3-2-4-17(19)38-23(27,28)29/h2-4,13,15H,5-12,14H2,1H3,(H,30,35) | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.5 | n/a | n/a | n/a | n/a | n/a | n/a |
AMRI
Curated by ChEMBL
| Assay Description
Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycin... |
J Med Chem 59: 8473-94 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00914
BindingDB Entry DOI: 10.7270/Q23R0XC7 |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50533736
(CHEMBL4462009)Show SMILES Cl.Cn1cnc(c1)S(=O)(=O)N1CCN(CC1)C1(CNC(=O)c2ccc(Cl)cc2Cl)CCCCC1 Show InChI InChI=1S/C22H29Cl2N5O3S/c1-27-14-20(26-16-27)33(31,32)29-11-9-28(10-12-29)22(7-3-2-4-8-22)15-25-21(30)18-6-5-17(23)13-19(18)24/h5-6,13-14,16H,2-4,7-12,15H2,1H3,(H,25,30) | PDB
KEGG
UniProtKB/SwissProt
DrugBank
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 |
AMRI
Curated by ChEMBL
| Assay Description
Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycin... |
J Med Chem 59: 8473-94 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00914
BindingDB Entry DOI: 10.7270/Q23R0XC7 |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50533733
(CHEMBL4532784)Show SMILES Cl.Cn1cnc(c1)S(=O)(=O)N1CCN(CC1)C1(CNC(=O)c2ccc(cc2Cl)C(F)(F)F)CCC(F)(F)CC1 Show InChI InChI=1S/C23H27ClF5N5O3S/c1-32-13-19(31-15-32)38(36,37)34-10-8-33(9-11-34)21(4-6-22(25,26)7-5-21)14-30-20(35)17-3-2-16(12-18(17)24)23(27,28)29/h2-3,12-13,15H,4-11,14H2,1H3,(H,30,35) | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2.40 | n/a | n/a | n/a | n/a | n/a | n/a |
AMRI
Curated by ChEMBL
| Assay Description
Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycin... |
J Med Chem 59: 8473-94 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00914
BindingDB Entry DOI: 10.7270/Q23R0XC7 |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50533752
(CHEMBL4573115)Show SMILES Cl.Cn1cnc(c1)S(=O)(=O)N1CCN(CC1)C1(CNC(=O)c2ccc(F)cc2Cl)CCC(F)(F)CC1 Show InChI InChI=1S/C22H27ClF3N5O3S/c1-29-13-19(28-15-29)35(33,34)31-10-8-30(9-11-31)21(4-6-22(25,26)7-5-21)14-27-20(32)17-3-2-16(24)12-18(17)23/h2-3,12-13,15H,4-11,14H2,1H3,(H,27,32) | PDB
KEGG
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 5.10 | n/a | n/a | n/a | n/a | n/a | n/a |
AMRI
Curated by ChEMBL
| Assay Description
Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycin... |
J Med Chem 59: 8473-94 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00914
BindingDB Entry DOI: 10.7270/Q23R0XC7 |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50533743
(CHEMBL4555741)Show SMILES Cl.Cn1cc(nn1)S(=O)(=O)N1CCN(CC1)C1(CNC(=O)c2c(F)cccc2F)CCC(F)(F)CC1 Show InChI InChI=1S/C21H26F4N6O3S/c1-29-13-17(27-28-29)35(33,34)31-11-9-30(10-12-31)20(5-7-21(24,25)8-6-20)14-26-19(32)18-15(22)3-2-4-16(18)23/h2-4,13H,5-12,14H2,1H3,(H,26,32) | PDB
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| PC cid
PC sid
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| Article
PubMed
| n/a | n/a | 5.10 | n/a | n/a | n/a | n/a | n/a | n/a |
AMRI
Curated by ChEMBL
| Assay Description
Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycin... |
J Med Chem 59: 8473-94 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00914
BindingDB Entry DOI: 10.7270/Q23R0XC7 |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50533734
(CHEMBL4439865)Show SMILES Cl.Cn1cnc(c1)S(=O)(=O)N1CCN(CC1)C1(CNC(=O)c2ccc(Cl)cc2Cl)CCC(F)(F)CC1 Show InChI InChI=1S/C22H27Cl2F2N5O3S/c1-29-13-19(28-15-29)35(33,34)31-10-8-30(9-11-31)21(4-6-22(25,26)7-5-21)14-27-20(32)17-3-2-16(23)12-18(17)24/h2-3,12-13,15H,4-11,14H2,1H3,(H,27,32) | PDB
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| PC cid
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UniChem
| Article
PubMed
| n/a | n/a | 5.30 | n/a | n/a | n/a | n/a | n/a | n/a |
AMRI
Curated by ChEMBL
| Assay Description
Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycin... |
J Med Chem 59: 8473-94 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00914
BindingDB Entry DOI: 10.7270/Q23R0XC7 |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50533750
(CHEMBL4475426)Show SMILES Cl.Cn1cnc(c1)S(=O)(=O)N1CCN(CC1)C1(CNC(=O)c2c(Cl)cccc2Cl)CCC(F)(F)CC1 Show InChI InChI=1S/C22H27Cl2F2N5O3S/c1-29-13-18(28-15-29)35(33,34)31-11-9-30(10-12-31)21(5-7-22(25,26)8-6-21)14-27-20(32)19-16(23)3-2-4-17(19)24/h2-4,13,15H,5-12,14H2,1H3,(H,27,32) | PDB
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 5.60 | n/a | n/a | n/a | n/a | n/a | n/a |
AMRI
Curated by ChEMBL
| Assay Description
Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycin... |
J Med Chem 59: 8473-94 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00914
BindingDB Entry DOI: 10.7270/Q23R0XC7 |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50533739
(CHEMBL4447922)Show SMILES Cl.CCS(=O)(=O)N1CCN(CC1)C1(CNC(=O)c2ccc(cc2C(F)(F)F)C(F)(F)F)CCC(F)(F)CC1 Show InChI InChI=1S/C22H27F8N3O3S/c1-2-37(35,36)33-11-9-32(10-12-33)19(5-7-20(23,24)8-6-19)14-31-18(34)16-4-3-15(21(25,26)27)13-17(16)22(28,29)30/h3-4,13H,2,5-12,14H2,1H3,(H,31,34) | PDB
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 8.40 | n/a | n/a | n/a | n/a | n/a | n/a |
AMRI
Curated by ChEMBL
| Assay Description
Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycin... |
J Med Chem 59: 8473-94 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00914
BindingDB Entry DOI: 10.7270/Q23R0XC7 |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50103575
(CHEMBL3337585)Show SMILES COc1ccc(cc1N(C)C)C(=O)N1CCC2(CC1)Nc1cc(ccc1-n1cccc21)C(F)(F)F Show InChI InChI=1S/C26H27F3N4O2/c1-31(2)21-15-17(6-9-22(21)35-3)24(34)32-13-10-25(11-14-32)23-5-4-12-33(23)20-8-7-18(26(27,28)29)16-19(20)30-25/h4-9,12,15-16,30H,10-11,13-14H2,1-3H3 | PDB
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratory
Curated by ChEMBL
| Assay Description
Inhibition of human Nav1.7 expressed in HEK293 cells after 60 mins by FLIPR assay |
Bioorg Med Chem Lett 24: 4958-62 (2014)
Article DOI: 10.1016/j.bmcl.2014.09.038
BindingDB Entry DOI: 10.7270/Q21Z465T |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50057402
(CHEMBL3322777)Show SMILES COc1ccc-2c(NC3(CCN(CC3)C(=O)c3ccc(OC)c(c3)N(C)C)c3cccn-23)c1 Show InChI InChI=1S/C26H30N4O3/c1-28(2)22-16-18(7-10-23(22)33-4)25(31)29-14-11-26(12-15-29)24-6-5-13-30(24)21-9-8-19(32-3)17-20(21)27-26/h5-10,13,16-17,27H,11-12,14-15H2,1-4H3 | PDB
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antibodypedia
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratory
Curated by ChEMBL
| Assay Description
Inhibition of human Nav1.7 expressed in HEK293 cells after 60 mins by FLIPR assay |
Bioorg Med Chem Lett 24: 4958-62 (2014)
Article DOI: 10.1016/j.bmcl.2014.09.038
BindingDB Entry DOI: 10.7270/Q21Z465T |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50533740
(CHEMBL4458568)Show SMILES Cl.CCS(=O)(=O)N1CCN(CC1)C1(CNC(=O)c2ccc(cc2Cl)C(F)(F)F)CCC(F)(F)CC1 Show InChI InChI=1S/C21H27ClF5N3O3S/c1-2-34(32,33)30-11-9-29(10-12-30)19(5-7-20(23,24)8-6-19)14-28-18(31)16-4-3-15(13-17(16)22)21(25,26)27/h3-4,13H,2,5-12,14H2,1H3,(H,28,31) | PDB
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
AMRI
Curated by ChEMBL
| Assay Description
Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycin... |
J Med Chem 59: 8473-94 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00914
BindingDB Entry DOI: 10.7270/Q23R0XC7 |
More data for this
Ligand-Target Pair | |
Presenilin-1
(Homo sapiens (Human)) | BDBM50554085
(CHEMBL4750723)Show SMILES COc1nc(ccc1-n1cnc(C)c1)-c1csc(Nc2c3CCCCc3nn2CCF)n1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as effect on amyloid beta42 level by meso scale discove... |
Citation and Details
Article DOI: 10.1016/j.bmc.2020.115734
BindingDB Entry DOI: 10.7270/Q2X63RKX |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50427198
(CHEMBL2324158)Show SMILES CCCS(=O)(=O)N1CCN(CC1)C1(CNC(=O)c2c(N)cccc2Cl)CCCCC1 Show InChI InChI=1S/C21H33ClN4O3S/c1-2-15-30(28,29)26-13-11-25(12-14-26)21(9-4-3-5-10-21)16-24-20(27)19-17(22)7-6-8-18(19)23/h6-8H,2-5,9-16,23H2,1H3,(H,24,27) | PDB
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
AMRI
Curated by ChEMBL
| Assay Description
Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycin... |
J Med Chem 59: 8473-94 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00914
BindingDB Entry DOI: 10.7270/Q23R0XC7 |
More data for this
Ligand-Target Pair | |
1,3-beta-D-glucan synthase catalytic subunit
(Candida albicans) | BDBM50485379
(CHEMBL2059641)Show SMILES CNc1ccc(CS(=O)(=O)N2CCN(CC2)c2cnn(-c3cccc(Cl)c3)c(=O)c2OCC2(C)CC2)cc1 Show InChI InChI=1S/C27H32ClN5O4S/c1-27(10-11-27)19-37-25-24(17-30-33(26(25)34)23-5-3-4-21(28)16-23)31-12-14-32(15-13-31)38(35,36)18-20-6-8-22(29-2)9-7-20/h3-9,16-17,29H,10-15,18-19H2,1-2H3 | UniProtKB/TrEMBL
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 17.9 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of 1,3-beta-D-glucan synthase in Candida albicans BWP17 membranes |
Bioorg Med Chem Lett 22: 5268-71 (2012)
Article DOI: 10.1016/j.bmcl.2012.06.091
BindingDB Entry DOI: 10.7270/Q2MC92WW |
More data for this
Ligand-Target Pair | |
Sodium- and chloride-dependent glycine transporter 1
(Homo sapiens (Human)) | BDBM50533735
(CHEMBL4450109)Show SMILES Cl.Cn1cnc(c1)S(=O)(=O)N1CCN(CC1)C1(CNC(=O)c2c(F)cccc2F)CCC(F)(F)CC1 Show InChI InChI=1S/C22H27F4N5O3S/c1-29-13-18(28-15-29)35(33,34)31-11-9-30(10-12-31)21(5-7-22(25,26)8-6-21)14-27-20(32)19-16(23)3-2-4-17(19)24/h2-4,13,15H,5-12,14H2,1H3,(H,27,32) | PDB
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
AMRI
Curated by ChEMBL
| Assay Description
Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycin... |
J Med Chem 59: 8473-94 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00914
BindingDB Entry DOI: 10.7270/Q23R0XC7 |
More data for this
Ligand-Target Pair | |
Presenilin-1
(Homo sapiens (Human)) | BDBM50554103
(CHEMBL4758131)Show SMILES CCn1nc2CCCc2c1Nc1nc(cs1)-c1ccc(c(OC)n1)-n1cnc(C)c1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 19 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as effect on amyloid beta42 level by meso scale discove... |
Citation and Details
Article DOI: 10.1016/j.bmc.2020.115734
BindingDB Entry DOI: 10.7270/Q2X63RKX |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50103573
(CHEMBL3337583)Show SMILES COc1ccc(cc1N(C)C)C(=O)N1CCC2(CC1)Nc1cc(OC(F)(F)F)ccc1-n1cccc21 Show InChI InChI=1S/C26H27F3N4O3/c1-31(2)21-15-17(6-9-22(21)35-3)24(34)32-13-10-25(11-14-32)23-5-4-12-33(23)20-8-7-18(16-19(20)30-25)36-26(27,28)29/h4-9,12,15-16,30H,10-11,13-14H2,1-3H3 | PDB
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| CHEMBL
PC cid
PC sid
UniChem
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Similars
| Article
PubMed
| n/a | n/a | 19 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratory
Curated by ChEMBL
| Assay Description
Inhibition of human Nav1.7 expressed in HEK293 cells after 60 mins by FLIPR assay |
Bioorg Med Chem Lett 24: 4958-62 (2014)
Article DOI: 10.1016/j.bmcl.2014.09.038
BindingDB Entry DOI: 10.7270/Q21Z465T |
More data for this
Ligand-Target Pair | |
Presenilin-1
(Homo sapiens (Human)) | BDBM50554106
(CHEMBL4799797)Show SMILES COc1nc(ccc1-n1cnc(C)c1)-c1csc(Nc2c3CCCc3nn2C2CCC2)n1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 21 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) forma... |
Citation and Details
Article DOI: 10.1016/j.bmc.2020.115734
BindingDB Entry DOI: 10.7270/Q2X63RKX |
More data for this
Ligand-Target Pair | |
Sodium channel protein type 9 subunit alpha
(Homo sapiens (Human)) | BDBM50103586
(CHEMBL3337596)Show SMILES CCCCc1nc2cc(ccc2o1)C(=O)N1CCC2(CC1)Nc1cc(OC)ccc1-n1cccc21 Show InChI InChI=1S/C28H30N4O3/c1-3-4-7-26-29-22-17-19(8-11-24(22)35-26)27(33)31-15-12-28(13-16-31)25-6-5-14-32(25)23-10-9-20(34-2)18-21(23)30-28/h5-6,8-11,14,17-18,30H,3-4,7,12-13,15-16H2,1-2H3 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 21 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratory
Curated by ChEMBL
| Assay Description
Inhibition of human Nav1.7 expressed in HEK293 cells after 60 mins by FLIPR assay |
Bioorg Med Chem Lett 24: 4958-62 (2014)
Article DOI: 10.1016/j.bmcl.2014.09.038
BindingDB Entry DOI: 10.7270/Q21Z465T |
More data for this
Ligand-Target Pair | |
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