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BDBM553301

E3L025963
Internal ID: BDB025963
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB025963/BDB025963.sdf
Basic Properties
Compound ID
E3L025963
Internal ID
BDB025963
Molecular formula
C30H33F4N7O3
Molecular weight
615.632000
Exact mass
615.258101
XLogP
4.4062
TPSA
106.6900
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
44 / 5
Activity summary
Kd unknown 0.68800000 nM
1 activity record(s) imported
InChIKey
TYOXBBIONIWVRD-HDICACEKSA-N
SMILES
COc1cnc(N2CCC=C(c3cc(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c(N4C[C@@H](C)N(C)[C@@H](C)C4)cc3F)C2)nc1
Aliases
BDBM553301 (preferred) BDBM553301 (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:BDBM553301 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553301 Open - 10.7270/Q27W6GD6
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cnc(N2CCC=C(c3cc(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c(N4C[C@@H](C)N(C)[C@@H](C)C4)cc3F)C2)nc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025963/BDB025963.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025963/BDB025963.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025963/BDB025963.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025963/BDB025963.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025963/BDB025963.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553301 Kd 0.688 nM Very high DOI: 10.7270/Q27W6GD6 1