< Back to small molecule database

BDBM50512983

E3L058564
Internal ID: BDB058564
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB058564/BDB058564.sdf
Basic Properties
Compound ID
E3L058564
Internal ID
BDB058564
Molecular formula
C22H27N5O
Molecular weight
377.492000
Exact mass
377.221560
XLogP
3.2005
TPSA
65.9500
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
Kd unknown 3410.00000000 nM
1 activity record(s) imported
InChIKey
VFFKPNVOCZLOJI-ZWKOTPCHSA-N
SMILES
C=CCCn1c(N[C@@H]2C[C@H](c3ccccc3)CN(C)C2)nc2cc[nH]c2c1=O
Aliases
BDBM50512983 (preferred) 3-but-3-enyl-2-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one (source_name) BDBM50512983 (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:BDBM50512983 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50512983 Open - 10.1021/acs.jmedchem.9b00096 PMID: 30998845
PubChem CID155548574 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCCn1c(N[C@@H]2C[C@H](c3ccccc3)CN(C)C2)nc2cc[nH]c2c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058564/BDB058564.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058564/BDB058564.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058564/BDB058564.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058564/BDB058564.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058564/BDB058564.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50512983 Kd 3410 nM Low DOI: 10.1021/acs.jmedchem.9b00096
PMID: 30998845 		1