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BDBM525697

E3L022596
Internal ID: BDB022596
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB022596/BDB022596.sdf
Basic Properties
Compound ID
E3L022596
Internal ID
BDB022596
Molecular formula
C33H38F5N5O2
Molecular weight
631.690000
Exact mass
631.294567
XLogP
6.5423
TPSA
80.4700
HBA / HBD
5 / 3
Rotatable bonds
7
Heavy atoms / rings
45 / 5
Activity summary
Kd unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
ZVPQRCAFKKWFMR-BGYRXZFFSA-N
SMILES
C[C@@H]1CN(c2ccc(-c3c(F)cc(CNC4CCCCC4)cc3F)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C
Aliases
BDBM525697 (preferred) N-[5-[4-[(cyclohexylamino)methyl]-2,6-difluorophenyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (source_name) BDBM525697 (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:BDBM525697 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM525697 Open - 10.7270/Q2C53Q0K
PubChem CID137376346 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(c2ccc(-c3c(F)cc(CNC4CCCCC4)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/BDB022596/BDB022596.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022596/BDB022596.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022596/BDB022596.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022596/BDB022596.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022596/BDB022596.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM525697 Kd 55 nM High DOI: 10.7270/Q2C53Q0K 1