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BDBM50512955

E3L058536
Internal ID: BDB058536
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB058536/BDB058536.sdf
Basic Properties
Compound ID
E3L058536
Internal ID
BDB058536
Molecular formula
C17H21N3O2
Molecular weight
299.374000
Exact mass
299.163377
XLogP
2.2420
TPSA
63.9900
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
22 / 3
Activity summary
Kd unknown 7800.00000000 nM
1 activity record(s) imported
InChIKey
MSPGMYBZWHAEQM-HAQNSBGRSA-N
SMILES
Cn1nc(C(=O)N[C@H]2CC[C@H](C)CC2)c2ccccc2c1=O
Aliases
BDBM50512955 (preferred) BDBM50512955 (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:BDBM50512955 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50512955 Open - 10.1021/acs.jmedchem.9b00096 PMID: 30998845
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1nc(C(=O)N[C@H]2CC[C@H](C)CC2)c2ccccc2c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058536/BDB058536.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058536/BDB058536.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058536/BDB058536.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058536/BDB058536.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058536/BDB058536.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50512955 Kd 7800 nM Low DOI: 10.1021/acs.jmedchem.9b00096
PMID: 30998845 		1