< Back to small molecule database

BDBM606655

E3L030040
Internal ID: BDB030040
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB030040/BDB030040.sdf
Basic Properties
Compound ID
E3L030040
Internal ID
BDB030040
Molecular formula
C18H20ClFN4O4S
Molecular weight
442.900000
Exact mass
442.087782
XLogP
2.0113
TPSA
102.3200
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 < 10000.00000000 nM
1 activity record(s) imported
InChIKey
BMNPQGLKPGHFAA-OZVIIMIRSA-N
SMILES
Cn1cnc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)C[C@@H]3C[C@H]4CC[C@@H]3O4)c2)c1
Aliases
BDBM606655 (preferred) 3-chloro-2-fluoro-5-(1-methylimidazol-4-yl)-N'-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfonyl]benzohydrazide (source_name) BDBM606655 (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:BDBM606655 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606655 Open - 10.7270/Q28G8QTD
PubChem CID168474403 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)C[C@@H]3C[C@H]4CC[C@@H]3O4)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030040/BDB030040.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030040/BDB030040.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030040/BDB030040.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030040/BDB030040.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030040/BDB030040.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606655 IC50 <10000 nM Uncertain DOI: 10.7270/Q28G8QTD 1