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BDBM748574

E3L038839
Internal ID: BDB038839
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB038839/BDB038839.sdf
Basic Properties
Compound ID
E3L038839
Internal ID
BDB038839
Molecular formula
C35H43FN4O4
Molecular weight
602.751000
Exact mass
602.326834
XLogP
6.0937
TPSA
85.6900
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
44 / 6
Activity summary
Ki unknown 0.74000000 nM
1 activity record(s) imported
InChIKey
GJZNKOBWUOEFNR-CWHUZLPRSA-N
SMILES
COC(=O)c1nn(C)cc1-c1ccc(O[C@@H]2CC[C@@H](NC(=O)[C@@H]3CC(C)(C)CN3C)C2)c(-c2cccc(F)c2C2CCC2)c1
Aliases
BDBM748574 (preferred) methyl 4-[3-(2-cyclobutyl-3-fluorophenyl)-4-[(1R,3R)-3-[[(2S)-1,4,4-trimethylpyrrolidine-2-carbonyl]amino]cyclopentyl]oxyphenyl]-1-methylpyrazole-3-carboxylate (source_name) BDBM748574 (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:BDBM748574 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748574 Open - 10.7270/Q22N56WT
PubChem CID176385818 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1nn(C)cc1-c1ccc(O[C@@H]2CC[C@@H](NC(=O)[C@@H]3CC(C)(C)CN3C)C2)c(-c2cccc(F)c2C2CCC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038839/BDB038839.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038839/BDB038839.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038839/BDB038839.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038839/BDB038839.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038839/BDB038839.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM748574 Ki 0.74 nM Very high DOI: 10.7270/Q22N56WT 1