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BDBM380650

E3L016806
Internal ID: BDB016806
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016806/BDB016806.sdf
Basic Properties
Compound ID
E3L016806
Internal ID
BDB016806
Molecular formula
C27H25ClFN5O3
Molecular weight
521.980000
Exact mass
521.162996
XLogP
4.9131
TPSA
82.2500
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 2500.00000000 nM
1 activity record(s) imported
InChIKey
SOSVCXWWZFMQQP-UHFFFAOYSA-N
SMILES
CCCn1c(-c2cc(OC)ncc2F)nc2c1C(=O)N(c1cc(C)c(=O)n(C)c1)C2c1ccc(Cl)cc1
Aliases
BDBM380650 (preferred) 6-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-2-(5-fluoro-2-methoxypyridin-4-yl)-3-propyl-5,6-dihydropyrrolo[3,4-d]imidazol-4(3H)-one (source_name) BDBM380650 (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:BDBM380650 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM380650 Open - 10.7270/Q2TM7DFQ
PubChem CID86567636 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCn1c(-c2cc(OC)ncc2F)nc2c1C(=O)N(c1cc(C)c(=O)n(C)c1)C2c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016806/BDB016806.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016806/BDB016806.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016806/BDB016806.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016806/BDB016806.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016806/BDB016806.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM380650 IC50 2500 nM Low DOI: 10.7270/Q2TM7DFQ 1