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BDBM748527

E3L038833
Internal ID: BDB038833
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB038833/BDB038833.sdf
Basic Properties
Compound ID
E3L038833
Internal ID
BDB038833
Molecular formula
C33H45FN4O5S
Molecular weight
628.811000
Exact mass
628.309470
XLogP
4.3717
TPSA
108.0500
HBA / HBD
6 / 2
Rotatable bonds
10
Heavy atoms / rings
44 / 5
Activity summary
Ki unknown 0.02000000 nM
1 activity record(s) imported
InChIKey
MCIGDGJLNSNEHL-GKAFBRTNSA-N
SMILES
CN1CC(C)(C)C[C@H]1C(=O)N[C@@H]1CC[C@@H](Oc2ccc(CC(=O)NS(=O)(=O)N(C)C)cc2-c2cccc(F)c2C2CCC2)C1
Aliases
BDBM748527 (preferred) (2S)-N-[(1R,3R)-3-[2-(2-cyclobutyl-3-fluorophenyl)-4-[2-(dimethylsulfamoylamino)-2-oxoethyl]phenoxy]cyclopentyl]-1,4,4-trimethylpyrrolidine-2-carboxamide (source_name) BDBM748527 (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:BDBM748527 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748527 Open - 10.7270/Q22N56WT
PubChem CID176385825 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CC(C)(C)C[C@H]1C(=O)N[C@@H]1CC[C@@H](Oc2ccc(CC(=O)NS(=O)(=O)N(C)C)cc2-c2cccc(F)c2C2CCC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038833/BDB038833.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038833/BDB038833.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038833/BDB038833.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038833/BDB038833.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038833/BDB038833.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM748527 Ki 0.02 nM Very high DOI: 10.7270/Q22N56WT 1