< Back to small molecule database

Chem-US-00189

E3L013727
Internal ID: BDB013727
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB013727/BDB013727.sdf
Basic Properties
Compound ID
E3L013727
Internal ID
BDB013727
Molecular formula
C26H28N4O2
Molecular weight
428.536000
Exact mass
428.221226
XLogP
4.8291
TPSA
59.3900
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 25.00000000 nM
1 activity record(s) imported
InChIKey
KNARKGKVCRQRJT-MHECFPHRSA-N
SMILES
C[C@H](Nc1nn(C)c(=O)c2ccccc12)[C@H](c1ccc(Oc2ccccc2)cc1)N(C)C
Aliases
BDBM311483 (preferred) Chem-US-00189 (source_name) BDBM311483 (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:BDBM311483 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM311483 Open - 10.7270/Q25M67T9
PubChem CID118928610 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](Nc1nn(C)c(=O)c2ccccc12)[C@H](c1ccc(Oc2ccccc2)cc1)N(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013727/BDB013727.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013727/BDB013727.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013727/BDB013727.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013727/BDB013727.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013727/BDB013727.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM311483 IC50 25 nM High DOI: 10.7270/Q25M67T9 1