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US10155731, Example 301

E3L013645
Internal ID: BDB013645
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB013645/BDB013645.sdf
Basic Properties
Compound ID
E3L013645
Internal ID
BDB013645
Molecular formula
C24H38N4O5
Molecular weight
462.591000
Exact mass
462.284220
XLogP
1.9896
TPSA
102.0200
HBA / HBD
7 / 2
Rotatable bonds
12
Heavy atoms / rings
33 / 3
Activity summary
IC50 unknown 3.30000000 nM
1 activity record(s) imported
InChIKey
ZGGDBUDOFBYTIE-VGOFRKELSA-N
SMILES
COCCCc1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)cc(CCCNC(=O)OC)n1
Aliases
BDBM311172 (preferred) US10155731, Example 301 (source_name) BDBM311172 (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:BDBM311172 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM311172 Open - 10.7270/Q26M38WS
PubChem CID117883215 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCc1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)cc(CCCNC(=O)OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013645/BDB013645.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013645/BDB013645.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013645/BDB013645.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013645/BDB013645.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013645/BDB013645.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM311172 IC50 3.3 nM Very high DOI: 10.7270/Q26M38WS 1