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BDBM606829

E3L030212
Internal ID: BDB030212
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB030212/BDB030212.sdf
Basic Properties
Compound ID
E3L030212
Internal ID
BDB030212
Molecular formula
C29H38ClFN4O7S
Molecular weight
641.162000
Exact mass
640.213376
XLogP
4.8751
TPSA
134.3500
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
43 / 3
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
RIMMWSHBWGZGAG-UHFFFAOYSA-N
SMILES
Cc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CC3CN(C(=O)OC(C)(C)C)CCN3C(=O)OC(C)(C)C)c2)c1
Aliases
BDBM606829 (preferred) Ditert-butyl 2-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]piperazine-1,4-dicarboxylate (source_name) BDBM606829 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM606829 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606829 Open - 10.7270/Q28G8QTD
PubChem CID167076630 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CC3CN(C(=O)OC(C)(C)C)CCN3C(=O)OC(C)(C)C)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030212/BDB030212.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030212/BDB030212.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030212/BDB030212.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030212/BDB030212.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030212/BDB030212.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606829 IC50 >100000 nM Low DOI: 10.7270/Q28G8QTD 1