< Back to small molecule database

BDBM50451340

E3L056822
Internal ID: BDB056822
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB056822/BDB056822.sdf
Basic Properties
Compound ID
E3L056822
Internal ID
BDB056822
Molecular formula
C31H42ClN3O4
Molecular weight
556.147000
Exact mass
555.286385
XLogP
5.2592
TPSA
104.8900
HBA / HBD
5 / 3
Rotatable bonds
9
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 3.10000000 nM
2 activity record(s) imported
InChIKey
HYCHTMCKIYZFGG-RLWNMZDESA-N
SMILES
CCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)[C@@H]3CC[C@H](N)C3)C2)c1
Aliases
BDBM50451340 (preferred) methyl N-[4-[(3R)-1-[(1R,3S)-3-aminocyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate (source_name) BDBM50451340 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00797 REN
Renin		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50451340 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50451340 Open - 10.1016/j.bmcl.2017.09.046 PMID: 28985999
PubChem CID68411962 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)[C@@H]3CC[C@H](N)C3)C2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056822/BDB056822.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056822/BDB056822.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056822/BDB056822.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056822/BDB056822.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056822/BDB056822.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50451340 IC50 8.4 nM Very high DOI: 10.1016/j.bmcl.2017.09.046
PMID: 28985999 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50451340 IC50 3.1 nM Very high DOI: 10.1016/j.bmcl.2017.09.046
PMID: 28985999 		1