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BDBM606778

E3L030162
Internal ID: BDB030162
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB030162/BDB030162.sdf
Basic Properties
Compound ID
E3L030162
Internal ID
BDB030162
Molecular formula
C24H33ClFN5O5S
Molecular weight
558.076000
Exact mass
557.187496
XLogP
3.9158
TPSA
131.4200
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
37 / 3
Activity summary
IC50 < 10000.00000000 nM
1 activity record(s) imported
InChIKey
LKDVWTOECMMSRR-YHKVIRHGSA-N
SMILES
CC([C@H]1CC[C@@H](NC(=O)OC(C)(C)C)CC1)S(=O)(=O)NNC(=O)c1cc(-c2cn(C)cn2)cc(Cl)c1F
Aliases
BDBM606778 (preferred) BDBM606778 (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:BDBM606778 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606778 Open - 10.7270/Q28G8QTD
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC([C@H]1CC[C@@H](NC(=O)OC(C)(C)C)CC1)S(=O)(=O)NNC(=O)c1cc(-c2cn(C)cn2)cc(Cl)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030162/BDB030162.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030162/BDB030162.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030162/BDB030162.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030162/BDB030162.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030162/BDB030162.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606778 IC50 <10000 nM Uncertain DOI: 10.7270/Q28G8QTD 1