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Chem-US-00232

E3L013756
Internal ID: BDB013756
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB013756/BDB013756.sdf
Basic Properties
Compound ID
E3L013756
Internal ID
BDB013756
Molecular formula
C27H29N5O3
Molecular weight
471.561000
Exact mass
471.227040
XLogP
3.7888
TPSA
89.3500
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 29.00000000 nM
1 activity record(s) imported
InChIKey
BIGOMLUWBGNKQQ-MHECFPHRSA-N
SMILES
C[C@H](Nc1nn(C)c(=O)c2cccnc12)[C@H](c1ccc(C(=O)OCc2ccccc2)cc1)N(C)C
Aliases
BDBM311512 (preferred) Chem-US-00232 (source_name) BDBM311512 (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:BDBM311512 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM311512 Open - 10.7270/Q25M67T9
PubChem CID118928612 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)c2cccnc12)[C@H](c1ccc(C(=O)OCc2ccccc2)cc1)N(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013756/BDB013756.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013756/BDB013756.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013756/BDB013756.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013756/BDB013756.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013756/BDB013756.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM311512 IC50 29 nM High DOI: 10.7270/Q25M67T9 1