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Chem-US-00205

E3L013737
Internal ID: BDB013737
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB013737/BDB013737.sdf
Basic Properties
Compound ID
E3L013737
Internal ID
BDB013737
Molecular formula
C18H23N5O
Molecular weight
325.416000
Exact mass
325.190260
XLogP
2.3649
TPSA
65.9500
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 83.00000000 nM
1 activity record(s) imported
InChIKey
RULDOWGXEYLJIV-WBMJQRKESA-N
SMILES
C[C@@H](Nc1nn(C)c(=O)c2[nH]ccc12)[C@@H](c1ccccc1)N(C)C
Aliases
BDBM311493 (preferred) Chem-US-00205 (source_name) BDBM311493 (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:BDBM311493 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM311493 Open - 10.7270/Q25M67T9
PubChem CID136946102 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)c2[nH]ccc12)[C@@H](c1ccccc1)N(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013737/BDB013737.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013737/BDB013737.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013737/BDB013737.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013737/BDB013737.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013737/BDB013737.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM311493 IC50 83 nM High DOI: 10.7270/Q25M67T9 1