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BDBM50512986

E3L058567
Internal ID: BDB058567
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB058567/BDB058567.sdf
Basic Properties
Compound ID
E3L058567
Internal ID
BDB058567
Molecular formula
C21H25N5O3
Molecular weight
395.463000
Exact mass
395.195740
XLogP
1.9326
TPSA
84.4100
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
29 / 5
Activity summary
Kd > 10000.00000000 nM
1 activity record(s) imported
InChIKey
PUFPGLSWMMJNSE-CABCVRRESA-N
SMILES
CN1C[C@@H](Nc2nc3cc[nH]c3c(=O)n2C)C[C@@H](c2ccc3c(c2)OCCO3)C1
Aliases
BDBM50512986 (preferred) 2-[[(3S,5S)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpiperidin-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (source_name) BDBM50512986 (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:BDBM50512986 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50512986 Open - 10.1021/acs.jmedchem.9b00096 PMID: 30998845
PubChem CID155561271 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C[C@@H](Nc2nc3cc[nH]c3c(=O)n2C)C[C@@H](c2ccc3c(c2)OCCO3)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058567/BDB058567.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058567/BDB058567.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058567/BDB058567.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058567/BDB058567.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058567/BDB058567.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50512986 Kd >10000 nM Low DOI: 10.1021/acs.jmedchem.9b00096
PMID: 30998845 		1