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BDBM50517166

E3L058805
Internal ID: BDB058805
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB058805/BDB058805.sdf
Basic Properties
Compound ID
E3L058805
Internal ID
BDB058805
Molecular formula
C22H28N8
Molecular weight
404.522000
Exact mass
404.243693
XLogP
3.5393
TPSA
108.7400
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
Kd unknown 78000.00000000 nM
1 activity record(s) imported
InChIKey
KEWZHLXKQSXXAR-UHFFFAOYSA-N
SMILES
Cc1cc(C)cc(Nc2cccc(-c3c(C)nnn3C3CCN(C(=N)N)CC3)n2)c1
Aliases
BDBM50517166 (preferred) 4-{5-[6-(3,5-dimethylanilino)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1-yl}piperidine-1-carboximidamide (source_name) BDBM50517166 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50517166 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50517166 Open - 10.1021/acsmedchemlett.9b00227 PMID: 31531200
PubChem CID155352280 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)cc(Nc2cccc(-c3c(C)nnn3C3CCN(C(=N)N)CC3)n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058805/BDB058805.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058805/BDB058805.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058805/BDB058805.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058805/BDB058805.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058805/BDB058805.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50517166 Kd 78000 nM Low DOI: 10.1021/acsmedchemlett.9b00227
PMID: 31531200 		1