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BDBM50607768

E3L062997
Internal ID: BDB062997
Activity data available Local docking-ready structure
Dock with O15164
Structure
/e3_file/ligand_db/generated/BDB062997/BDB062997.sdf
Basic Properties
Compound ID
E3L062997
Internal ID
BDB062997
Molecular formula
C18H21N3O3
Molecular weight
327.384000
Exact mass
327.158292
XLogP
1.4105
TPSA
78.5900
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
24 / 3
Activity summary
Kd unknown 1259.00000000 nM
1 activity record(s) imported
InChIKey
CJVJSGBELMMESS-DIFFPNOSSA-N
SMILES
C[C@H]1C(=O)N(C)C=C(c2cnn(C)c2)c2cc([C@@H](O)CO)ccc21
Aliases
BDBM50607768 (preferred) (1~{R})-7-[(1~{R})-1,2-bis(oxidanyl)ethyl]-1,3-dimethyl-5-(1-methylpyrazol-4-yl)-1~{H}-3-benzazepin-2-one (source_name) BDBM50607768 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O15164 TRIM24;RNF82;TIF1;TIF1A
Transcription intermediary factor 1-alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50607768 medium
; target=Transcription intermediary factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50607768 Open - 10.7270/Q2QN6BWR PMID: 36378954
PubChem CID165430663 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1C(=O)N(C)C=C(c2cnn(C)c2)c2cc([C@@H](O)CO)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062997/BDB062997.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062997/BDB062997.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062997/BDB062997.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062997/BDB062997.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062997/BDB062997.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50607768 Kd 1259 nM Low DOI: 10.7270/Q2QN6BWR
PMID: 36378954 		1