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BDBM50512959

E3L058540
Internal ID: BDB058540
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB058540/BDB058540.sdf
Basic Properties
Compound ID
E3L058540
Internal ID
BDB058540
Molecular formula
C23H31N5O
Molecular weight
393.535000
Exact mass
393.252861
XLogP
3.5040
TPSA
65.9500
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 35.00000000 nM
2 activity record(s) imported
InChIKey
UQXYUSOVVAUCIZ-RBUKOAKNSA-N
SMILES
CCCCc1ccc([C@H]2C[C@@H](Nc3nc4cc[nH]c4c(=O)n3C)CN(C)C2)cc1
Aliases
BDBM50512959 (preferred) 2-[[(3R,5R)-5-(4-butylphenyl)-1-methylpiperidin-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (source_name) BDBM50512959 (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:BDBM50512959 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50512959 Open - 10.1021/acs.jmedchem.9b00096 PMID: 30998845
PubChem CID155523768 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCc1ccc([C@H]2C[C@@H](Nc3nc4cc[nH]c4c(=O)n3C)CN(C)C2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058540/BDB058540.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058540/BDB058540.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058540/BDB058540.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058540/BDB058540.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058540/BDB058540.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50512959 IC50 35 nM High DOI: 10.1021/acs.jmedchem.9b00096
PMID: 30998845 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50512959 Kd 183 nM Moderate DOI: 10.1021/acs.jmedchem.9b00096
PMID: 30998845 		1