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BDBM50517156

E3L058804
Internal ID: BDB058804
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB058804/BDB058804.sdf
Basic Properties
Compound ID
E3L058804
Internal ID
BDB058804
Molecular formula
C22H27N7O
Molecular weight
405.506000
Exact mass
405.227708
XLogP
3.5880
TPSA
105.9400
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
Kd > 100000.00000000 nM
1 activity record(s) imported
InChIKey
LTVHUTQVMLLORB-UHFFFAOYSA-N
SMILES
Cc1cc(C)cc(Oc2cccc(-c3c(C)nnn3C3CCN(C(=N)N)CC3)n2)c1
Aliases
BDBM50517156 (preferred) 4-[5-[6-(3,5-Dimethylphenoxy)-2-pyridinyl]-4-methyltriazol-1-yl]piperidine-1-carboximidamide (source_name) BDBM50517156 (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:BDBM50517156 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50517156 Open - 10.1021/acsmedchemlett.9b00227 PMID: 31531200
PubChem CID155352301 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)cc(Oc2cccc(-c3c(C)nnn3C3CCN(C(=N)N)CC3)n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058804/BDB058804.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058804/BDB058804.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058804/BDB058804.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058804/BDB058804.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058804/BDB058804.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50517156 Kd >100000 nM Low DOI: 10.1021/acsmedchemlett.9b00227
PMID: 31531200 		1