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US10239861, Example 54

E3L016599
Internal ID: BDB016599
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB016599/BDB016599.sdf
Basic Properties
Compound ID
E3L016599
Internal ID
BDB016599
Molecular formula
C16H23ClN6O
Molecular weight
350.854000
Exact mass
350.162187
XLogP
1.8501
TPSA
78.8400
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 1440.00000000 nM
1 activity record(s) imported
InChIKey
LNYHILMLCLOKHM-UHFFFAOYSA-N
SMILES
Cc1nc(CN2CCCC(Nc3cnn(C)c(=O)c3Cl)C2)[nH]c1C
Aliases
BDBM371574 (preferred) US10239861, Example 54 (source_name) BDBM371574 (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:BDBM371574 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM371574 Open - 10.7270/Q2X06991
PubChem CID121476437 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(CN2CCCC(Nc3cnn(C)c(=O)c3Cl)C2)[nH]c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016599/BDB016599.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016599/BDB016599.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016599/BDB016599.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016599/BDB016599.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016599/BDB016599.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM371574 IC50 1440 nM Low DOI: 10.7270/Q2X06991 1