< Back to small molecule database

BDBM553643

E3L026301
Internal ID: BDB026301
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB026301/BDB026301.sdf
Basic Properties
Compound ID
E3L026301
Internal ID
BDB026301
Molecular formula
C30H32F3N7O2S
Molecular weight
611.694000
Exact mass
611.229029
XLogP
5.2447
TPSA
108.3600
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
43 / 5
Activity summary
Kd unknown 7.61000000 nM
1 activity record(s) imported
InChIKey
UMADSUSQEGNSHS-HDICACEKSA-N
SMILES
C[C@@H]1CN(c2cc(F)c(C3=CCCN(c4ncc(C#N)s4)CC3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)F)C[C@H](C)N1C
Aliases
BDBM553643 (preferred) BDBM553643 (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:BDBM553643 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553643 Open - 10.7270/Q27W6GD6
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(c2cc(F)c(C3=CCCN(c4ncc(C#N)s4)CC3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)F)C[C@H](C)N1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026301/BDB026301.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026301/BDB026301.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026301/BDB026301.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026301/BDB026301.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026301/BDB026301.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553643 Kd 7.61 nM Very high DOI: 10.7270/Q27W6GD6 1