< Back to small molecule database

BDBM553027

E3L025691
Internal ID: BDB025691
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB025691/BDB025691.sdf
Basic Properties
Compound ID
E3L025691
Internal ID
BDB025691
Molecular formula
C27H30F4N8O3
Molecular weight
590.582000
Exact mass
590.237700
XLogP
3.0025
TPSA
119.5800
HBA / HBD
9 / 2
Rotatable bonds
5
Heavy atoms / rings
42 / 5
Activity summary
Kd unknown 4.43000000 nM
1 activity record(s) imported
InChIKey
PMAHAUJNAUMCQM-IYBDPMFKSA-N
SMILES
C[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2n[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C
Aliases
BDBM553027 (preferred) N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridazine-3-carboxamide (source_name) BDBM553027 (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:BDBM553027 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553027 Open - 10.7270/Q27W6GD6
PubChem CID138542247 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(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2n[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/BDB025691/BDB025691.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025691/BDB025691.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025691/BDB025691.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025691/BDB025691.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025691/BDB025691.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553027 Kd 4.43 nM Very high DOI: 10.7270/Q27W6GD6 1