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BDBM50512988

E3L058569
Internal ID: BDB058569
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB058569/BDB058569.sdf
Basic Properties
Compound ID
E3L058569
Internal ID
BDB058569
Molecular formula
C20H29N5O3
Molecular weight
387.484000
Exact mass
387.227040
XLogP
2.9941
TPSA
92.2500
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
28 / 4
Activity summary
Kd unknown 2160.00000000 nM
1 activity record(s) imported
InChIKey
WUNZQLHREXLEQA-BTTYYORXSA-N
SMILES
Cn1c(N[C@H]2C[C@H]3CCC[C@@H](C2)N3C(=O)OC(C)(C)C)nc2cc[nH]c2c1=O
Aliases
BDBM50512988 (preferred) BDBM50512988 (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:BDBM50512988 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50512988 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(=O)OC(C)(C)C)nc2cc[nH]c2c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058569/BDB058569.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058569/BDB058569.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058569/BDB058569.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058569/BDB058569.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058569/BDB058569.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50512988 Kd 2160 nM Low DOI: 10.1021/acs.jmedchem.9b00096
PMID: 30998845 		1