< Back to small molecule database

BDBM50512979

E3L058560
Internal ID: BDB058560
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB058560/BDB058560.sdf
Basic Properties
Compound ID
E3L058560
Internal ID
BDB058560
Molecular formula
C23H25N5O
Molecular weight
387.487000
Exact mass
387.205910
XLogP
3.3146
TPSA
65.9500
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 47.00000000 nM
2 activity record(s) imported
InChIKey
ZAJOVXHUHHARKS-RBUKOAKNSA-N
SMILES
CN1C[C@H](Nc2nc3cc[nH]c3c(=O)n2C)C[C@H](c2ccc3ccccc3c2)C1
Aliases
BDBM50512979 (preferred) 3-methyl-2-[[(3R,5R)-1-methyl-5-naphthalen-2-ylpiperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one (source_name) BDBM50512979 (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:BDBM50512979 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50512979 Open - 10.1021/acs.jmedchem.9b00096 PMID: 30998845
PubChem CID155526102 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](c2ccc3ccccc3c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058560/BDB058560.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058560/BDB058560.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058560/BDB058560.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058560/BDB058560.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058560/BDB058560.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50512979 IC50 47 nM High DOI: 10.1021/acs.jmedchem.9b00096
PMID: 30998845 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50512979 Kd 103 nM Moderate DOI: 10.1021/acs.jmedchem.9b00096
PMID: 30998845 		1