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BDBM606610

E3L029995
Internal ID: BDB029995
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB029995/BDB029995.sdf
Basic Properties
Compound ID
E3L029995
Internal ID
BDB029995
Molecular formula
C25H28ClFN6O4S
Molecular weight
563.055000
Exact mass
562.156530
XLogP
2.7565
TPSA
135.0800
HBA / HBD
6 / 3
Rotatable bonds
9
Heavy atoms / rings
38 / 4
Activity summary
IC50 < 10000.00000000 nM
1 activity record(s) imported
InChIKey
IFTWBVUQPTZXRN-UAPYVXQJSA-N
SMILES
Cn1cnc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)C[C@H]3CC[C@H](NC(=O)Cc4ccncc4)CC3)c2)c1
Aliases
BDBM606610 (preferred) BDBM606610 (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:BDBM606610 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606610 Open - 10.7270/Q28G8QTD
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)C[C@H]3CC[C@H](NC(=O)Cc4ccncc4)CC3)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029995/BDB029995.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029995/BDB029995.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029995/BDB029995.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029995/BDB029995.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029995/BDB029995.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606610 IC50 <10000 nM Uncertain DOI: 10.7270/Q28G8QTD 1