< Back to small molecule database

US9763922, Example 257

E3L014916
Internal ID: BDB014916
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014916/BDB014916.sdf
Basic Properties
Compound ID
E3L014916
Internal ID
BDB014916
Molecular formula
C22H24F3N7O2
Molecular weight
475.475000
Exact mass
475.194358
XLogP
3.5021
TPSA
103.2300
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 3.00000000 nM
1 activity record(s) imported
InChIKey
STSVDECZAMJHLX-ZDUSSCGKSA-N
SMILES
Cn1cc(-c2cc(F)c(Nc3nn([C@H]4CCOC4)c4c3CN(C(N)=O)CC4)cc2C(F)F)cn1
Aliases
BDBM340731 (preferred) US9763922, Example 257 (source_name) BDBM340731 (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:BDBM340731 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM340731 Open - 10.7270/Q23N25G6
PubChem CID121373431 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2cc(F)c(Nc3nn([C@H]4CCOC4)c4c3CN(C(N)=O)CC4)cc2C(F)F)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014916/BDB014916.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014916/BDB014916.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014916/BDB014916.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014916/BDB014916.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014916/BDB014916.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM340731 IC50 3 nM Very high DOI: 10.7270/Q23N25G6 1