BDBM50328056 CHEMBL1230648::N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(4-neopentylthiophen-2-yl)cyclopropylamino)butan-2-yl)acetamide::N-[(1S,2R)-1-(3,5-difluorobenzyl)-3-({1-[4-(2,2-dimethylpropyl)thiophen-2-yl]cyclopropyl}amino)-2-hydroxypropyl]acetamide
SMILES: CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CC1)c1cc(CC(C)(C)C)cs1
InChI Key: InChIKey=YEGCCSKZPHGALE-LEWJYISDSA-N
Data: 2 IC50
PDB links: 2 PDB IDs match this monomer.
Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB
Found 2 hits for monomerid = 50328056 Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kcal/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
Cathepsin D
(Homo sapiens (Human)) | BDBM50328056
(CHEMBL1230648 | N-((2S,3R)-1-(3,5-difluorophenyl)-...)Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CC1)c1cc(CC(C)(C)C)cs1 |r| Show InChI InChI=1S/C24H32F2N2O2S/c1-15(29)28-20(9-16-7-18(25)11-19(26)8-16)21(30)13-27-24(5-6-24)22-10-17(14-31-22)12-23(2,3)4/h7-8,10-11,14,20-21,27,30H,5-6,9,12-13H2,1-4H3,(H,28,29)/t20-,21+/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL MMDB PC cid PC sid PDB UniChem
Similars
| Article PubMed
| n/a | n/a | 395 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals
Curated by ChEMBL
| Assay Description Inhibition of cathepsin D |
Bioorg Med Chem Lett 20: 6034-9 (2010)
Article DOI: 10.1016/j.bmcl.2010.08.070 BindingDB Entry DOI: 10.7270/Q2XK8FSK |
More data for this Ligand-Target Pair | |
Beta-secretase 1
(Homo sapiens (Human)) | BDBM50328056
(CHEMBL1230648 | N-((2S,3R)-1-(3,5-difluorophenyl)-...)Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(CC1)c1cc(CC(C)(C)C)cs1 |r| Show InChI InChI=1S/C24H32F2N2O2S/c1-15(29)28-20(9-16-7-18(25)11-19(26)8-16)21(30)13-27-24(5-6-24)22-10-17(14-31-22)12-23(2,3)4/h7-8,10-11,14,20-21,27,30H,5-6,9,12-13H2,1-4H3,(H,28,29)/t20-,21+/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD antibodypedia GoogleScholar AffyNet
| CHEMBL MMDB PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 470 | n/a | n/a | n/a | n/a | n/a | n/a |
Elan Pharmaceuticals
Curated by ChEMBL
| Assay Description Inhibition of BACE1 |
Bioorg Med Chem Lett 20: 6034-9 (2010)
Article DOI: 10.1016/j.bmcl.2010.08.070 BindingDB Entry DOI: 10.7270/Q2XK8FSK |
More data for this Ligand-Target Pair | 3D Structure (crystal) |