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BDBM50065665

E3L045218
Internal ID: BDB045218
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045218/BDB045218.sdf
Basic Properties
Compound ID
E3L045218
Internal ID
BDB045218
Molecular formula
C33H44N4O6
Molecular weight
592.737000
Exact mass
592.326085
XLogP
4.6084
TPSA
94.5000
HBA / HBD
7 / 1
Rotatable bonds
14
Heavy atoms / rings
43 / 4
Activity summary
IC50 unknown 9.00000000 nM
1 activity record(s) imported
InChIKey
LBNOKRYWBYBRSI-JTSJOTPCSA-N
SMILES
COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)N(C)Cc2ccccc2-n2cccc2)C(C)C)ccc1OC
Aliases
BDBM50065665 (preferred) [(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-methyl-N-[(2-pyrrol-1-ylphenyl)methyl]carbamate (source_name) BDBM50065665 (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:BDBM50065665 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50065665 Open - 10.1016/j.bmcl.2015.02.040 PMID: 25754490
PubChem CID118730139 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)N(C)Cc2ccccc2-n2cccc2)C(C)C)ccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045218/BDB045218.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045218/BDB045218.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045218/BDB045218.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045218/BDB045218.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045218/BDB045218.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50065665 IC50 9 nM Very high DOI: 10.1016/j.bmcl.2015.02.040
PMID: 25754490 		1