< Back to small molecule database

BDBM553486

E3L026146
Internal ID: BDB026146
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB026146/BDB026146.sdf
Basic Properties
Compound ID
E3L026146
Internal ID
BDB026146
Molecular formula
C33H32F4N6O4
Molecular weight
652.649000
Exact mass
652.242116
XLogP
6.1246
TPSA
119.6600
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
47 / 5
Activity summary
Kd unknown 3.32000000 nM
1 activity record(s) imported
InChIKey
NEOHAKISUGJWSB-BGYRXZFFSA-N
SMILES
C[C@@H]1CN(c2cc(F)c(-c3cncc(NC(=O)OCc4ccccc4)c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C
Aliases
BDBM553486 (preferred) benzyl N-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyridin-3-yl]carbamate (source_name) BDBM553486 (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:BDBM553486 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553486 Open - 10.7270/Q27W6GD6
PubChem CID137376797 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(-c3cncc(NC(=O)OCc4ccccc4)c3)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/BDB026146/BDB026146.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026146/BDB026146.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026146/BDB026146.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026146/BDB026146.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026146/BDB026146.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553486 Kd 3.32 nM Very high DOI: 10.7270/Q27W6GD6 1