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BDBM50560174

E3L060583
Internal ID: BDB060583
Activity data available Local docking-ready structure
Dock with O15164
Structure
/e3_file/ligand_db/generated/BDB060583/BDB060583.sdf
Basic Properties
Compound ID
E3L060583
Internal ID
BDB060583
Molecular formula
C26H33N5O3
Molecular weight
463.582000
Exact mass
463.258340
XLogP
3.6726
TPSA
103.2600
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
Kd unknown 19953.00000000 nM
1 activity record(s) imported
InChIKey
NDEORODKVUYMFQ-NHCUHLMSSA-N
SMILES
Cc1cc2c(-c3ccco3)cnc(N[C@@H]3CCN(C)C[C@H]3C(=O)NC3CCCCC3)c2[nH]c1=O
Aliases
BDBM50560174 (preferred) (3R,4R)-N-Cyclohexyl-4-[[5-(2-furanyl)-1,2-dihydro-3-methyl-2-oxo-1,7-naphthyridin-8-yl]amino]-1-methyl-3-piperidinecarboxamide (source_name) BDBM50560174 (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:BDBM50560174 medium
; target=Transcription intermediary factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50560174 Open - 10.1021/acs.jmedchem.0c00614 PMID: 32691589
PubChem CID146681130 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2c(-c3ccco3)cnc(N[C@@H]3CCN(C)C[C@H]3C(=O)NC3CCCCC3)c2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060583/BDB060583.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060583/BDB060583.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060583/BDB060583.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060583/BDB060583.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060583/BDB060583.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50560174 Kd 19953 nM Low DOI: 10.1021/acs.jmedchem.0c00614
PMID: 32691589 		1