BDBM50387276 CHEMBL2048561
SMILES: COCCCOc1ccccc1N1CCN(CC(N)C(O)CC(C(C)C)C(=O)NCC(C)(C)C(N)=O)CC1=O
InChI Key: InChIKey=FOAHAYKWNMPVJI-UHFFFAOYSA-N
Data: 2 IC50
PDB links: 1 PDB ID matches this monomer.
Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB
Found 2 hits for monomerid = 50387276 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 |
Renin
(Macaca fascicularis) | BDBM50387276
(CHEMBL2048561)Show SMILES COCCCOc1ccccc1N1CCN(CC(N)C(O)CC(C(C)C)C(=O)NCC(C)(C)C(N)=O)CC1=O Show InChI InChI=1S/C28H47N5O6/c1-19(2)20(26(36)31-18-28(3,4)27(30)37)15-23(34)21(29)16-32-11-12-33(25(35)17-32)22-9-6-7-10-24(22)39-14-8-13-38-5/h6-7,9-10,19-21,23,34H,8,11-18,29H2,1-5H3,(H2,30,37)(H,31,36) | PDB MMDB
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
| CHEMBL PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 2.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd
Curated by ChEMBL
| Assay Description Inhibition of renin in cynomolgus monkey plasma |
Bioorg Med Chem Lett 22: 4561-6 (2012)
Article DOI: 10.1016/j.bmcl.2012.05.092 BindingDB Entry DOI: 10.7270/Q2BK1DD9 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Renin
(Homo sapiens (Human)) | BDBM50387276
(CHEMBL2048561)Show SMILES COCCCOc1ccccc1N1CCN(CC(N)C(O)CC(C(C)C)C(=O)NCC(C)(C)C(N)=O)CC1=O Show InChI InChI=1S/C28H47N5O6/c1-19(2)20(26(36)31-18-28(3,4)27(30)37)15-23(34)21(29)16-32-11-12-33(25(35)17-32)22-9-6-7-10-24(22)39-14-8-13-38-5/h6-7,9-10,19-21,23,34H,8,11-18,29H2,1-5H3,(H2,30,37)(H,31,36) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 130 | n/a | n/a | n/a | n/a | n/a | n/a |
Daiichi Sankyo Co., Ltd
Curated by ChEMBL
| Assay Description Inhibition of human purified renin |
Bioorg Med Chem Lett 22: 4561-6 (2012)
Article DOI: 10.1016/j.bmcl.2012.05.092 BindingDB Entry DOI: 10.7270/Q2BK1DD9 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |