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BDBM50012925

E3L043756
Internal ID: BDB043756
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043756/BDB043756.sdf
Basic Properties
Compound ID
E3L043756
Internal ID
BDB043756
Molecular formula
C46H65N9O6
Molecular weight
840.083000
Exact mass
839.505781
XLogP
5.1466
TPSA
226.8200
HBA / HBD
11 / 6
Rotatable bonds
23
Heavy atoms / rings
61 / 5
Activity summary
IC50 unknown 3.70000000 nM
1 activity record(s) imported
InChIKey
ZCEZSSVRVOFGQC-DXKTUJFCSA-N
SMILES
CC(C)Cc1nc(-c2ccccc2)cn2c(C(Cc3cccnc3)C(=O)NC(=O)C[C@H](O)[C@H](CC3CCCCC3)NC(=O)C(CC(C)C)NCCCC[C@H](N)C(=O)O)nnc12
Aliases
BDBM50012925 (preferred) BDBM50012925 (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:BDBM50012925 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50012925 Open - 10.1021/jm00171a005 PMID: 2118183
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)Cc1nc(-c2ccccc2)cn2c(C(Cc3cccnc3)C(=O)NC(=O)C[C@H](O)[C@H](CC3CCCCC3)NC(=O)C(CC(C)C)NCCCC[C@H](N)C(=O)O)nnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043756/BDB043756.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043756/BDB043756.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043756/BDB043756.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043756/BDB043756.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043756/BDB043756.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50012925 IC50 3.7 nM Very high DOI: 10.1021/jm00171a005
PMID: 2118183 		1