< Back to small molecule database

US10155731, Example 93

E3L013643
Internal ID: BDB013643
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB013643/BDB013643.sdf
Basic Properties
Compound ID
E3L013643
Internal ID
BDB013643
Molecular formula
C24H36N4O2
Molecular weight
412.578000
Exact mass
412.283826
XLogP
2.9080
TPSA
58.5300
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 41.00000000 nM
1 activity record(s) imported
InChIKey
WUNRGSZCNAMGIQ-WIYYLYMNSA-N
SMILES
COCCCn1cc(C)c2c(C)cc([C@@H](C)N(C(=O)[C@H]3CNCCN3)C3CC3)cc21
Aliases
BDBM311113 (preferred) US10155731, Example 93 (source_name) BDBM311113 (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:BDBM311113 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM311113 Open - 10.7270/Q26M38WS
PubChem CID121356641 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCn1cc(C)c2c(C)cc([C@@H](C)N(C(=O)[C@H]3CNCCN3)C3CC3)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013643/BDB013643.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013643/BDB013643.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013643/BDB013643.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013643/BDB013643.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013643/BDB013643.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM311113 IC50 41 nM High DOI: 10.7270/Q26M38WS 1