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Chem-US-00200

E3L013732
Internal ID: BDB013732
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB013732/BDB013732.sdf
Basic Properties
Compound ID
E3L013732
Internal ID
BDB013732
Molecular formula
C21H26N4O
Molecular weight
350.466000
Exact mass
350.210661
XLogP
3.3452
TPSA
50.1600
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
IC50 > 5000.00000000 nM
1 activity record(s) imported
InChIKey
XCTJUOIPLOLCPR-HNAYVOBHSA-N
SMILES
Cc1cccc2c(N[C@@H](C)[C@H](c3ccccc3)N(C)C)nn(C)c(=O)c12
Aliases
BDBM311488 (preferred) Chem-US-00200 (source_name) BDBM311488 (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:BDBM311488 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM311488 Open - 10.7270/Q25M67T9
PubChem CID118928625 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc2c(N[C@@H](C)[C@H](c3ccccc3)N(C)C)nn(C)c(=O)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013732/BDB013732.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013732/BDB013732.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013732/BDB013732.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013732/BDB013732.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013732/BDB013732.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM311488 IC50 >5000 nM Low DOI: 10.7270/Q25M67T9 1