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BDBM349492

E3L016413
Internal ID: BDB016413
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016413/BDB016413.sdf
Basic Properties
Compound ID
E3L016413
Internal ID
BDB016413
Molecular formula
C21H21FN6O
Molecular weight
392.438000
Exact mass
392.176088
XLogP
3.7935
TPSA
112.8300
HBA / HBD
6 / 5
Rotatable bonds
5
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
WOEYUFUBROFUNE-FZLAJWJKSA-N
SMILES
CN/C=C(\C=N)c1cc(F)c(Nc2cccc3c2N[C@H](C)CC(=O)N3)cc1C#N
Aliases
BDBM349492 (preferred) BDBM349492 (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:BDBM349492 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349492 Open - 10.7270/Q2GM89FR
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN/C=C(\C=N)c1cc(F)c(Nc2cccc3c2N[C@H](C)CC(=O)N3)cc1C#N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016413/BDB016413.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016413/BDB016413.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016413/BDB016413.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016413/BDB016413.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016413/BDB016413.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349492 IC50 12 nM High DOI: 10.7270/Q2GM89FR 1