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US10155764, Example 81

E3L013750
Internal ID: BDB013750
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB013750/BDB013750.sdf
Basic Properties
Compound ID
E3L013750
Internal ID
BDB013750
Molecular formula
C20H23N5O3
Molecular weight
381.436000
Exact mass
381.180090
XLogP
2.1300
TPSA
100.3500
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 98.00000000 nM
1 activity record(s) imported
InChIKey
BFQWSEXKEXWINT-YVEFUNNKSA-N
SMILES
C[C@H](Nc1nn(C)c(=O)c2cccnc12)[C@H](c1ccc(C(=O)O)cc1)N(C)C
Aliases
BDBM311506 (preferred) US10155764, Example 81 (source_name) BDBM311506 (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:BDBM311506 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM311506 Open - 10.7270/Q25M67T9
PubChem CID118928617 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](Nc1nn(C)c(=O)c2cccnc12)[C@H](c1ccc(C(=O)O)cc1)N(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013750/BDB013750.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013750/BDB013750.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013750/BDB013750.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013750/BDB013750.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013750/BDB013750.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM311506 IC50 98 nM High DOI: 10.7270/Q25M67T9 1