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BDBM50512981

E3L058562
Internal ID: BDB058562
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB058562/BDB058562.sdf
Basic Properties
Compound ID
E3L058562
Internal ID
BDB058562
Molecular formula
C13H19N5O
Molecular weight
261.329000
Exact mass
261.158960
XLogP
0.7677
TPSA
65.9500
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
Kd unknown 2400.00000000 nM
1 activity record(s) imported
InChIKey
DIBDHOFCFXCFCB-SECBINFHSA-N
SMILES
CN1CCC[C@@H](Nc2nc3cc[nH]c3c(=O)n2C)C1
Aliases
BDBM50512981 (preferred) 3-methyl-2-[[(3~{R})-1-methylpiperidin-3-yl]amino]-5~{H}-pyrrolo[3,2-d]pyrimidin-4-one (source_name) BDBM50512981 (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:BDBM50512981 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50512981 Open - 10.1021/acs.jmedchem.9b00096 PMID: 30998845
PubChem CID138105960 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC[C@@H](Nc2nc3cc[nH]c3c(=O)n2C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058562/BDB058562.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058562/BDB058562.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058562/BDB058562.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058562/BDB058562.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058562/BDB058562.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50512981 Kd 2400 nM Low DOI: 10.1021/acs.jmedchem.9b00096
PMID: 30998845 		1