< Back to small molecule database

LIG000415

E3L065845
Internal ID: LIG000415
E3-ligand related No standardized activity value Local docking-ready structure
Dock with Q13490
Structure
/e3_file/ligand_db/generated/LIG000415/LIG000415.sdf
Basic Properties
Compound ID
E3L065845
Internal ID
LIG000415
Molecular formula
C27H42N4O2
Molecular weight
454.659000
Exact mass
454.330777
XLogP
2.8712
TPSA
73.4700
HBA / HBD
4 / 3
Rotatable bonds
9
Heavy atoms / rings
33 / 5
Activity summary
No standardized activity value was imported for this source record.
InChIKey
GBQXNBCXOOCMBG-CFYMNZCRSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1C[C@H]2CC[C@@H]1N(CCc1ccccc1)C2)C1CCCCC1
Aliases
e3_ligand:51 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q13490 BIRC2;API1;MIHB;RNF48
Baculoviral IAP repeat-containing protein 2		 direct_binder e3_ligand Yes Yes medium e3_ligand:51 high
cIAP1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
e3_ligand 51 Open -
BindingDB
Related evidence		 BDBM50364484 Open - 10.1016/j.bmcl.2011.12.109 PMID: 22264476
same_connectivity_stereo_or_protonation_diff; Tanimoto 1.000000
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50364484 BDBM50364484 same_connectivity_stereo_or_protonation_diff keep_bindingdb_stereo_or_protonation_variant - Connectivity InChIKey matches, but full InChIKey/isomeric SMILES differs
BindingDB:BDBM50364484 BDBM50364484 same_connectivity_stereo_or_protonation_diff keep_bindingdb_stereo_or_protonation_variant 1.000000
chiral 0.812500 		Morgan non-chiral Tanimoto >= 0.95; retained for SAR/stereo review
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1C[C@H]2CC[C@@H]1N(CCc1ccccc1)C2)C1CCCCC1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000415/LIG000415.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000415/LIG000415.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000415/LIG000415.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000415/LIG000415.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000415/LIG000415.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
No standardized activity value is available in the imported source data for this compound. The E3 relation and literature/source evidence above are still retained for traceability.