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BDBM50359191

E3L053899
Internal ID: BDB053899
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053899/BDB053899.sdf
Basic Properties
Compound ID
E3L053899
Internal ID
BDB053899
Molecular formula
C34H46ClF2N3O3
Molecular weight
618.209000
Exact mass
617.319576
XLogP
5.9978
TPSA
54.0400
HBA / HBD
5 / 1
Rotatable bonds
14
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 0.30000000 nM
2 activity record(s) imported
InChIKey
YHNTXMADPCPYPH-SJHOIFEDSA-N
SMILES
CCN(CC)CCCc1cc(CCCOC)cc(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c1Cl
Aliases
BDBM50359191 (preferred) BDBM50359191 (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:BDBM50359191 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50359191 Open - 10.1016/j.bmcl.2011.10.013 PMID: 22071301
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)CCCc1cc(CCCOC)cc(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053899/BDB053899.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053899/BDB053899.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053899/BDB053899.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053899/BDB053899.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053899/BDB053899.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50359191 IC50 0.3 nM Very high DOI: 10.1016/j.bmcl.2011.10.013
PMID: 22071301 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50359191 IC50 0.6 nM Very high DOI: 10.1016/j.bmcl.2011.10.013
PMID: 22071301 		1