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BDBM50512973

E3L058554
Internal ID: BDB058554
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB058554/BDB058554.sdf
Basic Properties
Compound ID
E3L058554
Internal ID
BDB058554
Molecular formula
C22H28N6O2
Molecular weight
408.506000
Exact mass
408.227374
XLogP
2.1876
TPSA
99.0700
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
30 / 5
Activity summary
Kd unknown 1190.00000000 nM
1 activity record(s) imported
InChIKey
IQJYLBWJCMCIGI-RCJHGTSTSA-N
SMILES
Cn1c(N[C@H]2C[C@H]3CCC[C@@H](C2)N3C[C@H](O)c2ccccn2)nc2cc[nH]c2c1=O
Aliases
BDBM50512973 (preferred) BDBM50512973 (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:BDBM50512973 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50512973 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 Cn1c(N[C@H]2C[C@H]3CCC[C@@H](C2)N3C[C@H](O)c2ccccn2)nc2cc[nH]c2c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058554/BDB058554.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058554/BDB058554.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058554/BDB058554.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058554/BDB058554.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058554/BDB058554.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50512973 Kd 1190 nM Low DOI: 10.1021/acs.jmedchem.9b00096
PMID: 30998845 		1