< Back to small molecule database

BDBM606509

E3L029898
Internal ID: BDB029898
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB029898/BDB029898.sdf
Basic Properties
Compound ID
E3L029898
Internal ID
BDB029898
Molecular formula
C18H23FN4O3S
Molecular weight
394.472000
Exact mass
394.147490
XLogP
2.4315
TPSA
93.0900
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
27 / 3
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
HCWIVMJWSJZXJO-UHFFFAOYSA-N
SMILES
Cc1cc(-c2cnn(C)c2)cc(C(=O)NNS(=O)(=O)C2CCCCC2)c1F
Aliases
BDBM606509 (preferred) N'-cyclohexylsulfonyl-2-fluoro-3-methyl-5-(1-methylpyrazol-4-yl)benzohydrazide (source_name) BDBM606509 (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:BDBM606509 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606509 Open - 10.7270/Q28G8QTD
PubChem CID168474269 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2cnn(C)c2)cc(C(=O)NNS(=O)(=O)C2CCCCC2)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029898/BDB029898.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029898/BDB029898.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029898/BDB029898.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029898/BDB029898.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029898/BDB029898.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606509 IC50 >100000 nM Low DOI: 10.7270/Q28G8QTD 1