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BDBM553019

E3L025683
Internal ID: BDB025683
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB025683/BDB025683.sdf
Basic Properties
Compound ID
E3L025683
Internal ID
BDB025683
Molecular formula
C29H30F4N4O4
Molecular weight
574.575000
Exact mass
574.220318
XLogP
5.1422
TPSA
86.9000
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
41 / 5
Activity summary
Kd unknown 0.22500000 nM
1 activity record(s) imported
InChIKey
AAPWIOPMOZQGGE-CALCHBBNSA-N
SMILES
C[C@@H]1CN(c2cc(F)c(-c3ccc4c(c3)OCCCO4)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C
Aliases
BDBM553019 (preferred) N-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (source_name) BDBM553019 (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:BDBM553019 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553019 Open - 10.7270/Q27W6GD6
PubChem CID137377467 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(c2cc(F)c(-c3ccc4c(c3)OCCCO4)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/BDB025683/BDB025683.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025683/BDB025683.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025683/BDB025683.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025683/BDB025683.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025683/BDB025683.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553019 Kd 0.225 nM Very high DOI: 10.7270/Q27W6GD6 1