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BDBM349456

E3L016378
Internal ID: BDB016378
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016378/BDB016378.sdf
Basic Properties
Compound ID
E3L016378
Internal ID
BDB016378
Molecular formula
C17H24N4O
Molecular weight
300.406000
Exact mass
300.195011
XLogP
3.0653
TPSA
77.0100
HBA / HBD
4 / 4
Rotatable bonds
5
Heavy atoms / rings
22 / 2
Activity summary
IC50 unknown 335.00000000 nM
1 activity record(s) imported
InChIKey
ZFJDMCAHFAJFFZ-UVNCVYFCSA-N
SMILES
CC(C)CN/C=C(\C=N)c1cccc2c1N[C@H](C)CC(=O)N2
Aliases
BDBM349456 (preferred) BDBM349456 (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:BDBM349456 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349456 Open - 10.7270/Q2GM89FR
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CN/C=C(\C=N)c1cccc2c1N[C@H](C)CC(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016378/BDB016378.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016378/BDB016378.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016378/BDB016378.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016378/BDB016378.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016378/BDB016378.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349456 IC50 335 nM Moderate DOI: 10.7270/Q2GM89FR 1