< Back to small molecule database

BDBM50346987

E3L053366
Internal ID: BDB053366
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053366/BDB053366.sdf
Basic Properties
Compound ID
E3L053366
Internal ID
BDB053366
Molecular formula
C31H33FN4O2
Molecular weight
512.629000
Exact mass
512.258755
XLogP
4.4117
TPSA
59.2700
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 0.02000000 nM
2 activity record(s) imported
InChIKey
CQPCSTONSYLHIT-FTJBHMTQSA-N
SMILES
Cn1ccc([C@H]2CCNC[C@@H]2C(=O)N(Cc2cn(Cc3ccccc3)c3cccc(F)c23)C2CC2)cc1=O
Aliases
BDBM50346987 (preferred) (3R,4S)-N-[(1-benzyl-4-fluoroindol-3-yl)methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (source_name) BDBM50346987 (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:BDBM50346987 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50346987 Open - 10.1016/j.bmcl.2011.05.013 PMID: 21621998
PubChem CID44479308 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ccc([C@H]2CCNC[C@@H]2C(=O)N(Cc2cn(Cc3ccccc3)c3cccc(F)c23)C2CC2)cc1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053366/BDB053366.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053366/BDB053366.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053366/BDB053366.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053366/BDB053366.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053366/BDB053366.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50346987 IC50 0.62 nM Very high DOI: 10.1016/j.bmcl.2011.05.013
PMID: 21621998 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50346987 IC50 0.02 nM Very high DOI: 10.1016/j.bmcl.2011.05.013
PMID: 21621998 		1