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BDBM606768

E3L030152
Internal ID: BDB030152
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB030152/BDB030152.sdf
Basic Properties
Compound ID
E3L030152
Internal ID
BDB030152
Molecular formula
C28H33ClFN3O6S
Molecular weight
594.105000
Exact mass
593.176263
XLogP
4.1842
TPSA
107.8900
HBA / HBD
6 / 2
Rotatable bonds
12
Heavy atoms / rings
40 / 4
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
WIXLFCBAJAKDJH-UHFFFAOYSA-N
SMILES
COCCc1cn(Cc2ccc(OC)cc2)cc1-c1cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CC2CCOCC2)c1
Aliases
BDBM606768 (preferred) 3-chloro-2-fluoro-5-[4-(2-methoxyethyl)-1-[(4-methoxyphenyl)methyl]pyrrol-3-yl]-N'-(oxan-4-ylmethylsulfonyl)benzohydrazide (source_name) BDBM606768 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM606768 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606768 Open - 10.7270/Q28G8QTD
PubChem CID168474500 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCc1cn(Cc2ccc(OC)cc2)cc1-c1cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CC2CCOCC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030152/BDB030152.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030152/BDB030152.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030152/BDB030152.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030152/BDB030152.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030152/BDB030152.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606768 IC50 >100000 nM Low DOI: 10.7270/Q28G8QTD 1