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KT-413

E3L067135
Internal ID: LIG001705
MGD No standardized activity value Local docking-ready structure
Use for docking
Structure
/e3_file/ligand_db/generated/LIG001705/LIG001705.sdf
Basic Properties
Compound ID
E3L067135
Internal ID
LIG001705
Molecular formula
C45H48F3N7O6S
Molecular weight
871.983000
Exact mass
871.333888
XLogP
7.0790
TPSA
173.9300
HBA / HBD
11 / 4
Rotatable bonds
11
Heavy atoms / rings
62 / 9
Activity summary
No standardized activity value was imported for this source record.
InChIKey
WDRJGMSUTPVXDH-KBOGUJPVSA-N
SMILES
CC(C)(O)c1cc2nc([C@H]3CC[C@H](CN4CC5(CC(CCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)C4)CC3)sc2cc1NC(=O)c1cccc(C(F)(F)F)n1
Aliases
KT-413 (preferred) MolGlueDB:121 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB121 Open -
BindingDB
Related evidence		 BDBM50639852 Open - 10.7270/Q23F4V8G PMID: 38920289
same_connectivity_stereo_or_protonation_diff; Tanimoto 1.000000
BindingDB
Related evidence		 BDBM50639853 Open - 10.7270/Q23F4V8G PMID: 38920289
same_connectivity_stereo_or_protonation_diff; Tanimoto 1.000000
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50639852 BDBM50639852 same_connectivity_stereo_or_protonation_diff keep_bindingdb_stereo_or_protonation_variant - Connectivity InChIKey matches, but full InChIKey/isomeric SMILES differs
BindingDB:BDBM50639852 BDBM50639852 same_connectivity_stereo_or_protonation_diff keep_bindingdb_stereo_or_protonation_variant 1.000000
chiral 0.906542 		Morgan non-chiral Tanimoto >= 0.95; retained for SAR/stereo review
BindingDB:BDBM50639853 BDBM50639853 same_connectivity_stereo_or_protonation_diff keep_bindingdb_stereo_or_protonation_variant 1.000000
chiral 0.906542 		Morgan non-chiral Tanimoto >= 0.95; retained for SAR/stereo review
BindingDB:BDBM50639853 BDBM50639853 same_connectivity_stereo_or_protonation_diff keep_bindingdb_stereo_or_protonation_variant - Connectivity InChIKey matches, but full InChIKey/isomeric SMILES differs
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(O)c1cc2nc([C@H]3CC[C@H](CN4CC5(CC(CCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)C4)CC3)sc2cc1NC(=O)c1cccc(C(F)(F)F)n1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001705/LIG001705.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001705/LIG001705.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001705/LIG001705.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001705/LIG001705.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001705/LIG001705.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.