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L-Moses

E3L058561
Internal ID: BDB058561
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB058561/BDB058561.sdf
Basic Properties
Compound ID
E3L058561
Internal ID
BDB058561
Molecular formula
C21H24N6
Molecular weight
360.465000
Exact mass
360.206245
XLogP
3.6892
TPSA
58.3500
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 36.00000000 nM
2 activity record(s) imported
InChIKey
MSFPLTWUFWOKBX-IFXJQAMLSA-N
SMILES
Cc1nnc2c3ccccc3c(N[C@@H](C)[C@H](c3ccccc3)N(C)C)nn12
Aliases
BDBM50512980 (preferred) L-Moses (source_name) BDBM50512980 (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:BDBM50512980 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50512980 Open - 10.1021/acs.jmedchem.9b00096 PMID: 30998845
PubChem CID131698638 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nnc2c3ccccc3c(N[C@@H](C)[C@H](c3ccccc3)N(C)C)nn12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058561/BDB058561.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058561/BDB058561.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058561/BDB058561.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058561/BDB058561.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058561/BDB058561.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50512980 IC50 36 nM High DOI: 10.1021/acs.jmedchem.9b00096
PMID: 30998845 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50512980 Kd 126 nM Moderate DOI: 10.1021/acs.jmedchem.9b00096
PMID: 30998845 		1