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BDBM50024143

E3L044475
Internal ID: BDB044475
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044475/BDB044475.sdf
Basic Properties
Compound ID
E3L044475
Internal ID
BDB044475
Molecular formula
C43H58F2N8O7
Molecular weight
836.982000
Exact mass
836.439653
XLogP
4.3805
TPSA
209.4100
HBA / HBD
10 / 5
Rotatable bonds
20
Heavy atoms / rings
60 / 4
Activity summary
IC50 unknown 2.50000000 nM
1 activity record(s) imported
InChIKey
JWZGXCLUMDSLEP-NLQTYAGUSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)C(F)(F)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1N=CC=N1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
Aliases
BDBM50024143 (preferred) BDBM50024143 (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:BDBM50024143 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50024143 Open - 10.1021/jm00160a048 PMID: 3531517
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](C)[C@H](NC(=O)C(F)(F)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1N=CC=N1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044475/BDB044475.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044475/BDB044475.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044475/BDB044475.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044475/BDB044475.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044475/BDB044475.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50024143 IC50 2.5 nM Very high DOI: 10.1021/jm00160a048
PMID: 3531517 		1