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US10155731, Example 304

E3L008668
Internal ID: BDB008668
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB008668/BDB008668.sdf
Basic Properties
Compound ID
E3L008668
Internal ID
BDB008668
Molecular formula
C23H36N4O5
Molecular weight
448.564000
Exact mass
448.268570
XLogP
2.1978
TPSA
102.0200
HBA / HBD
7 / 2
Rotatable bonds
10
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 1.30000000 nM
1 activity record(s) imported
InChIKey
MQZWQLAQMPVFSB-OXQOHEQNSA-N
SMILES
COC(=O)NCCCc1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)cc(OC(C)C)n1
Aliases
BDBM212590 (preferred) US10155731, Example 304 (source_name) BDBM212590 (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:BDBM212590 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM212590 Open - 10.7270/Q20V8BMG
PubChem CID68310504 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)NCCCc1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)cc(OC(C)C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008668/BDB008668.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008668/BDB008668.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008668/BDB008668.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008668/BDB008668.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008668/BDB008668.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM212590 IC50 1.3 nM Very high DOI: 10.7270/Q20V8BMG 1