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US11174250, Example 120

E3L022600
Internal ID: BDB022600
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB022600/BDB022600.sdf
Basic Properties
Compound ID
E3L022600
Internal ID
BDB022600
Molecular formula
C35H42F5N5O3
Molecular weight
675.743000
Exact mass
675.320781
XLogP
7.0646
TPSA
97.5400
HBA / HBD
5 / 3
Rotatable bonds
7
Heavy atoms / rings
48 / 4
Activity summary
Kd unknown 6.00000000 nM
1 activity record(s) imported
InChIKey
GHJDRILZTRXSSQ-BGYRXZFFSA-N
SMILES
C[C@@H]1CN(c2ccc(-c3cc(C(=O)NC(C)(C)CC(C)(C)C)c(F)cc3F)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C
Aliases
BDBM525702 (preferred) US11174250, Example 120 (source_name) BDBM525702 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P61964 WDR5;BIG3
WD repeat-containing protein 5		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM525702 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM525702 Open - 10.7270/Q2C53Q0K
PubChem CID137376362 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(c2ccc(-c3cc(C(=O)NC(C)(C)CC(C)(C)C)c(F)cc3F)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022600/BDB022600.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022600/BDB022600.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022600/BDB022600.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022600/BDB022600.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022600/BDB022600.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM525702 Kd 6 nM Very high DOI: 10.7270/Q2C53Q0K 1