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US12357603, Example 216

E3L039911
Internal ID: BDB039911
Activity data available Local docking-ready structure
Dock with Q92782 Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB039911/BDB039911.sdf
Basic Properties
Compound ID
E3L039911
Internal ID
BDB039911
Molecular formula
C21H18BrN3O4S
Molecular weight
488.363000
Exact mass
487.020139
XLogP
4.2366
TPSA
92.5100
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 2050.00000000 nM
2 activity record(s) imported
InChIKey
XKZCXKVSBSVNJL-UHFFFAOYSA-N
SMILES
Cc1ccc2cccc(S(=O)(=O)NC(=O)c3cc4cc(Br)c(N(C)C)cc4o3)c2n1
Aliases
BDBM757577 (preferred) US12357603, Example 216 (source_name) BDBM757577 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92782 DPF1;BAF45B;NEUD4
Zinc finger protein neuro-d4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM757577 medium
; target=Histone acetyltransferase KAT6A
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM757577 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM757577 Open - 10.7270/Q23N284Z
PubChem CID155234236 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2cccc(S(=O)(=O)NC(=O)c3cc4cc(Br)c(N(C)C)cc4o3)c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039911/BDB039911.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039911/BDB039911.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039911/BDB039911.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039911/BDB039911.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039911/BDB039911.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92782
E3 ligase component 		BindingDB:BDBM757577 IC50 2050 nM Low DOI: 10.7270/Q23N284Z 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM757577 IC50 2050 nM Low DOI: 10.7270/Q23N284Z 1