< Back to small molecule database

BDBM606798

E3L030182
Internal ID: BDB030182
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB030182/BDB030182.sdf
Basic Properties
Compound ID
E3L030182
Internal ID
BDB030182
Molecular formula
C20H24ClF4N5O3S
Molecular weight
525.956000
Exact mass
525.122451
XLogP
3.1545
TPSA
105.1200
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
34 / 3
Activity summary
IC50 < 10000.00000000 nM
1 activity record(s) imported
InChIKey
PBSVYMUAOUPLIT-MQMHXKEQSA-N
SMILES
Cn1cnc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)C[C@H]3CC[C@H](NCC(F)(F)F)CC3)c2)c1
Aliases
BDBM606798 (preferred) BDBM606798 (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:BDBM606798 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606798 Open - 10.7270/Q28G8QTD
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]3CC[C@H](NCC(F)(F)F)CC3)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030182/BDB030182.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030182/BDB030182.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030182/BDB030182.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030182/BDB030182.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030182/BDB030182.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606798 IC50 <10000 nM Uncertain DOI: 10.7270/Q28G8QTD 1