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US10696655, Example 69

E3L018957
Internal ID: BDB018957
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB018957/BDB018957.sdf
Basic Properties
Compound ID
E3L018957
Internal ID
BDB018957
Molecular formula
C22H21F2N7O
Molecular weight
437.454000
Exact mass
437.177565
XLogP
3.7399
TPSA
91.7300
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 4.00000000 nM
2 activity record(s) imported
InChIKey
HGPOIXPAOYDEGQ-UHFFFAOYSA-N
SMILES
CNC(=O)c1c[nH]c2ncc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nc12
Aliases
BDBM448598 (preferred) US10696655, Example 69 (source_name) BDBM448598 (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:BDBM448598 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM448598 Open - 10.7270/Q2BV7KP0; 10.7270/Q2BC42Q8
PubChem CID132181744 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1c[nH]c2ncc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018957/BDB018957.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018957/BDB018957.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018957/BDB018957.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018957/BDB018957.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018957/BDB018957.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM448598 IC50 4 nM Very high DOI: 10.7270/Q2BC42Q8 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM448598 IC50 4 nM Very high DOI: 10.7270/Q2BV7KP0 1