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BDBM50512958

E3L058539
Internal ID: BDB058539
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB058539/BDB058539.sdf
Basic Properties
Compound ID
E3L058539
Internal ID
BDB058539
Molecular formula
C20H22F3N5O2
Molecular weight
421.423000
Exact mass
421.172560
XLogP
3.0600
TPSA
75.1800
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 17.00000000 nM
2 activity record(s) imported
InChIKey
GKIIOLVMXQWUTJ-UONOGXRCSA-N
SMILES
CN1C[C@H](Nc2nc3cc[nH]c3c(=O)n2C)C[C@H](c2ccc(OC(F)(F)F)cc2)C1
Aliases
BDBM50512958 (preferred) 3-methyl-2-[[(3R,5R)-1-methyl-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one (source_name) BDBM50512958 (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:BDBM50512958 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50512958 Open - 10.1021/acs.jmedchem.9b00096 PMID: 30998845
PubChem CID155513683 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C[C@H](Nc2nc3cc[nH]c3c(=O)n2C)C[C@H](c2ccc(OC(F)(F)F)cc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058539/BDB058539.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058539/BDB058539.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058539/BDB058539.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058539/BDB058539.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058539/BDB058539.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50512958 IC50 17 nM High DOI: 10.1021/acs.jmedchem.9b00096
PMID: 30998845 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50512958 Kd 140 nM Moderate DOI: 10.1021/acs.jmedchem.9b00096
PMID: 30998845 		1