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US11058688, Example 3

E3L020973
Internal ID: BDB020973
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB020973/BDB020973.sdf
Basic Properties
Compound ID
E3L020973
Internal ID
BDB020973
Molecular formula
C25H29F2N7O
Molecular weight
481.551000
Exact mass
481.240165
XLogP
4.3379
TPSA
71.2200
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 5.00000000 nM
1 activity record(s) imported
InChIKey
GHHNDYBIUCMZRE-UHFFFAOYSA-N
SMILES
CNC(=O)N1CCn2c(C3CC3)nc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c2C1
Aliases
BDBM511302 (preferred) US11058688, Example 3 (source_name) BDBM511302 (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:BDBM511302 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM511302 Open - 10.7270/Q2CC13VN
PubChem CID139530454 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)N1CCn2c(C3CC3)nc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020973/BDB020973.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020973/BDB020973.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020973/BDB020973.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020973/BDB020973.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020973/BDB020973.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM511302 IC50 5 nM Very high DOI: 10.7270/Q2CC13VN 1