< Back to small molecule database

BDBM606801

E3L030185
Internal ID: BDB030185
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB030185/BDB030185.sdf
Basic Properties
Compound ID
E3L030185
Internal ID
BDB030185
Molecular formula
C26H36ClFN6O7S
Molecular weight
631.127000
Exact mass
630.203874
XLogP
3.3002
TPSA
152.1700
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
42 / 3
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
PFGNJPJKFXKJBO-UHFFFAOYSA-N
SMILES
Cn1cnc(-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
BDBM606801 (preferred) Ditert-butyl 2-[[[3-chloro-2-fluoro-5-(1-methylimidazol-4-yl)benzoyl]amino]sulfamoylmethyl]piperazine-1,4-dicarboxylate (source_name) BDBM606801 (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:BDBM606801 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606801 Open - 10.7270/Q28G8QTD
PubChem CID168474530 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnc(-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/BDB030185/BDB030185.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030185/BDB030185.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030185/BDB030185.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030185/BDB030185.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030185/BDB030185.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606801 IC50 >100000 nM Low DOI: 10.7270/Q28G8QTD 1