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BDBM50512982

E3L058563
Internal ID: BDB058563
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB058563/BDB058563.sdf
Basic Properties
Compound ID
E3L058563
Internal ID
BDB058563
Molecular formula
C26H29N5O
Molecular weight
427.552000
Exact mass
427.237211
XLogP
3.7743
TPSA
65.9500
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
Kd unknown 1200.00000000 nM
1 activity record(s) imported
InChIKey
CYAQNRXNBFHDQR-FCHUYYIVSA-N
SMILES
Cn1c(N[C@@H]2C[C@H](c3ccccc3)CN(CCc3ccccc3)C2)nc2cc[nH]c2c1=O
Aliases
BDBM50512982 (preferred) 3-methyl-2-[[(3R,5R)-5-phenyl-1-(2-phenylethyl)piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one (source_name) BDBM50512982 (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:BDBM50512982 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50512982 Open - 10.1021/acs.jmedchem.9b00096 PMID: 30998845
PubChem CID155544937 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(N[C@@H]2C[C@H](c3ccccc3)CN(CCc3ccccc3)C2)nc2cc[nH]c2c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058563/BDB058563.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058563/BDB058563.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058563/BDB058563.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058563/BDB058563.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058563/BDB058563.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50512982 Kd 1200 nM Low DOI: 10.1021/acs.jmedchem.9b00096
PMID: 30998845 		1