< Back to small molecule database

BDBM606695

E3L030080
Internal ID: BDB030080
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB030080/BDB030080.sdf
Basic Properties
Compound ID
E3L030080
Internal ID
BDB030080
Molecular formula
C17H21ClFN5O3S
Molecular weight
429.905000
Exact mass
429.103766
XLogP
1.5712
TPSA
119.1100
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 30000.00000000 nM
1 activity record(s) imported
InChIKey
MZJPREHUPWJCMJ-UHFFFAOYSA-N
SMILES
Cn1cnc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CC3CCC(N)C3)c2)c1
Aliases
BDBM606695 (preferred) N'-[(3-aminocyclopentyl)methylsulfonyl]-3-chloro-2-fluoro-5-(1-methylimidazol-4-yl)benzohydrazide (source_name) BDBM606695 (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:BDBM606695 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606695 Open - 10.7270/Q28G8QTD
PubChem CID168474435 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)CC3CCC(N)C3)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030080/BDB030080.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030080/BDB030080.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030080/BDB030080.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030080/BDB030080.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030080/BDB030080.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606695 IC50 30000 nM Low DOI: 10.7270/Q28G8QTD 1