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BDBM553188

E3L025851
Internal ID: BDB025851
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB025851/BDB025851.sdf
Basic Properties
Compound ID
E3L025851
Internal ID
BDB025851
Molecular formula
C28H29F4N5O3
Molecular weight
559.564000
Exact mass
559.220653
XLogP
4.7762
TPSA
90.5600
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
40 / 5
Activity summary
Kd unknown 5.11000000 nM
1 activity record(s) imported
InChIKey
VGQSGFWDYVGYHX-GOSISDBHSA-N
SMILES
CN(C)[C@@H]1CCN(c2cc(F)c(-c3ccc(OCC4CC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C1
Aliases
BDBM553188 (preferred) N-[5-[6-(cyclopropylmethoxy)pyridin-3-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (source_name) BDBM553188 (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:BDBM553188 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553188 Open - 10.7270/Q27W6GD6
PubChem CID138541599 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)[C@@H]1CCN(c2cc(F)c(-c3ccc(OCC4CC4)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/BDB025851/BDB025851.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025851/BDB025851.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025851/BDB025851.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025851/BDB025851.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025851/BDB025851.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553188 Kd 5.11 nM Very high DOI: 10.7270/Q27W6GD6 1