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US20240327385, Example 13

E3L034636
Internal ID: BDB034636
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB034636/BDB034636.sdf
Basic Properties
Compound ID
E3L034636
Internal ID
BDB034636
Molecular formula
C27H41N5O3
Molecular weight
483.657000
Exact mass
483.320940
XLogP
2.8569
TPSA
86.8000
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 1.40000000 nM
1 activity record(s) imported
InChIKey
CDOUECPZUQJLRB-RHKCVOJBSA-N
SMILES
CC(C)CN(C(=O)c1ncc(C2CC2)cc1NC1CC1)C1CNCC(C(=O)N2CCOC[C@@H]2C)C1
Aliases
BDBM698956 (preferred) US20240327385, Example 13 (source_name) BDBM698956 (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:BDBM698956 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM698956 Open - 10.7270/Q24X5D8M
PubChem CID172675504 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CN(C(=O)c1ncc(C2CC2)cc1NC1CC1)C1CNCC(C(=O)N2CCOC[C@@H]2C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034636/BDB034636.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034636/BDB034636.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034636/BDB034636.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034636/BDB034636.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034636/BDB034636.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM698956 IC50 1.4 nM Very high DOI: 10.7270/Q24X5D8M 1