< Back to small molecule database

BDBM748405

E3L038809
Internal ID: BDB038809
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB038809/BDB038809.sdf
Basic Properties
Compound ID
E3L038809
Internal ID
BDB038809
Molecular formula
C36H47F2N3O5S
Molecular weight
671.851000
Exact mass
671.320449
XLogP
5.9342
TPSA
113.6000
HBA / HBD
6 / 3
Rotatable bonds
10
Heavy atoms / rings
47 / 6
Activity summary
Ki unknown 0.06000000 nM
1 activity record(s) imported
InChIKey
KGYUNIZKDLZNSH-UXUDLTKPSA-N
SMILES
CCS(=O)(=O)NC(=O)C(C)(C)c1ccc(O[C@@H]2CC[C@@H](NC(=O)[C@@]3(F)CNC4(CCCC4)C3)C2)c(-c2cccc(F)c2C2CCC2)c1
Aliases
BDBM748405 (preferred) BDBM748405 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM748405 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748405 Open - 10.7270/Q22N56WT
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCS(=O)(=O)NC(=O)C(C)(C)c1ccc(O[C@@H]2CC[C@@H](NC(=O)[C@@]3(F)CNC4(CCCC4)C3)C2)c(-c2cccc(F)c2C2CCC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038809/BDB038809.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038809/BDB038809.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038809/BDB038809.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038809/BDB038809.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038809/BDB038809.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM748405 Ki 0.06 nM Very high DOI: 10.7270/Q22N56WT 1