< Back to small molecule database

BDBM553346

E3L026008
Internal ID: BDB026008
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB026008/BDB026008.sdf
Basic Properties
Compound ID
E3L026008
Internal ID
BDB026008
Molecular formula
C29H33F4N7O3
Molecular weight
603.621000
Exact mass
603.258101
XLogP
3.9976
TPSA
106.6900
HBA / HBD
8 / 2
Rotatable bonds
7
Heavy atoms / rings
43 / 5
Activity summary
Kd unknown 172.00000000 nM
1 activity record(s) imported
InChIKey
YSTFBSNVCIVOFV-LJQANCHMSA-N
SMILES
CC(C)N(C)[C@@H]1CCN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C1
Aliases
BDBM553346 (preferred) N-[4-fluoro-2-[(3R)-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (source_name) BDBM553346 (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:BDBM553346 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553346 Open - 10.7270/Q27W6GD6
PubChem CID137376948 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)N(C)[C@@H]1CCN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026008/BDB026008.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026008/BDB026008.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026008/BDB026008.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026008/BDB026008.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026008/BDB026008.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553346 Kd 172 nM Moderate DOI: 10.7270/Q27W6GD6 1