< Back to small molecule database

BDBM50601523

E3L062402
Internal ID: BDB062402
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB062402/BDB062402.sdf
Basic Properties
Compound ID
E3L062402
Internal ID
BDB062402
Molecular formula
C54H64F3N9O7S
Molecular weight
1040.223000
Exact mass
1039.460151
XLogP
6.9861
TPSA
209.1700
HBA / HBD
11 / 6
Rotatable bonds
18
Heavy atoms / rings
74 / 7
Activity summary
Kd unknown 11000.00000000 nM
2 activity record(s) imported
InChIKey
BXKFHYMDHAHJSX-UOHLUGTHSA-N
SMILES
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCNC(=O)c2ccc(-c3ccc(N4CCN(C)CC4)c(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c3)cc2)C(C)(C)C)cc1
Aliases
BDBM50601523 (preferred) BDBM50601523 (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:BDBM50601523 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50601523 Open - 10.7270/Q20Z77B9 PMID: 33980013
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCNC(=O)c2ccc(-c3ccc(N4CCN(C)CC4)c(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c3)cc2)C(C)(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062402/BDB062402.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062402/BDB062402.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062402/BDB062402.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062402/BDB062402.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062402/BDB062402.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50601523 IC50 15800 nM Low DOI: 10.7270/Q20Z77B9
PMID: 33980013 		1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50601523 Kd 11000 nM Low DOI: 10.7270/Q20Z77B9
PMID: 33980013 		1