< Back to small molecule database

BDBM606806

E3L030190
Internal ID: BDB030190
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB030190/BDB030190.sdf
Basic Properties
Compound ID
E3L030190
Internal ID
BDB030190
Molecular formula
C16H15Cl2FN6O3S
Molecular weight
461.306000
Exact mass
460.028743
XLogP
2.0309
TPSA
110.9100
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
29 / 3
Activity summary
IC50 < 10000.00000000 nM
1 activity record(s) imported
InChIKey
NXHNBSQVZAERGY-UHFFFAOYSA-N
SMILES
Cn1cnc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)Cc3nn(C)cc3Cl)c2)c1
Aliases
BDBM606806 (preferred) 3-chloro-N'-[(4-chloro-1-methylpyrazol-3-yl)methylsulfonyl]-2-fluoro-5-(1-methylimidazol-4-yl)benzohydrazide (source_name) BDBM606806 (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:BDBM606806 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606806 Open - 10.7270/Q28G8QTD
PubChem CID168474535 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)Cc3nn(C)cc3Cl)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030190/BDB030190.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030190/BDB030190.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030190/BDB030190.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030190/BDB030190.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030190/BDB030190.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606806 IC50 <10000 nM Uncertain DOI: 10.7270/Q28G8QTD 1