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BDBM50434448

E3L056005
Internal ID: BDB056005
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB056005/BDB056005.sdf
Basic Properties
Compound ID
E3L056005
Internal ID
BDB056005
Molecular formula
C27H43ClN4O4
Molecular weight
523.118000
Exact mass
522.297284
XLogP
2.5374
TPSA
119.1300
HBA / HBD
6 / 4
Rotatable bonds
9
Heavy atoms / rings
36 / 3
Activity summary
IC50 unknown 1.40000000 nM
1 activity record(s) imported
InChIKey
ZZNVPENNFDLTGQ-RNDDGGPQSA-N
SMILES
CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)N[C@H]1CC[C@H](O)CC1
Aliases
BDBM50434448 (preferred) BDBM50434448 (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:BDBM50434448 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50434448 Open - 10.1016/j.bmc.2013.03.022 PMID: 23598247
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)N[C@H]1CC[C@H](O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056005/BDB056005.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056005/BDB056005.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056005/BDB056005.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056005/BDB056005.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056005/BDB056005.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50434448 IC50 1.4 nM Very high DOI: 10.1016/j.bmc.2013.03.022
PMID: 23598247 		1