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BDBM349463

E3L016385
Internal ID: BDB016385
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016385/BDB016385.sdf
Basic Properties
Compound ID
E3L016385
Internal ID
BDB016385
Molecular formula
C18H20N4O
Molecular weight
308.385000
Exact mass
308.163711
XLogP
2.9055
TPSA
77.0100
HBA / HBD
4 / 4
Rotatable bonds
2
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 831.00000000 nM
1 activity record(s) imported
InChIKey
WYESCIONGOQOKS-HOGZDCNDSA-N
SMILES
CN/C=C1/C=C(c2cccc3c2N[C@H](C)CC(=O)N3)C=CC1=N
Aliases
BDBM349463 (preferred) BDBM349463 (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:BDBM349463 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349463 Open - 10.7270/Q2GM89FR
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN/C=C1/C=C(c2cccc3c2N[C@H](C)CC(=O)N3)C=CC1=N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016385/BDB016385.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016385/BDB016385.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016385/BDB016385.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016385/BDB016385.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016385/BDB016385.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349463 IC50 831 nM Moderate DOI: 10.7270/Q2GM89FR 1