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BDBM50054632

E3L045015
Internal ID: BDB045015
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045015/BDB045015.sdf
Basic Properties
Compound ID
E3L045015
Internal ID
BDB045015
Molecular formula
C32H49FN4O6
Molecular weight
604.764000
Exact mass
604.363614
XLogP
3.6547
TPSA
109.4400
HBA / HBD
7 / 2
Rotatable bonds
14
Heavy atoms / rings
43 / 4
Activity summary
IC50 unknown 0.30000000 nM
2 activity record(s) imported
InChIKey
KWEKLBBAOWCVFI-YTFSRNRJSA-N
SMILES
CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2cc3c(cc2F)OC(C)(C)C(=O)N3CCCOC)C2CC2)C1
Aliases
BDBM50054632 (preferred) BDBM50054632 (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:BDBM50054632 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50054632 Open - 10.1021/ml500137b PMID: 25050166
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2cc3c(cc2F)OC(C)(C)C(=O)N3CCCOC)C2CC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045015/BDB045015.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045015/BDB045015.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045015/BDB045015.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045015/BDB045015.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045015/BDB045015.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50054632 IC50 3 nM Very high DOI: 10.1021/ml500137b
PMID: 25050166 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50054632 IC50 0.3 nM Very high DOI: 10.1021/ml500137b
PMID: 25050166 		1