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US10696655, Example 95

E3L018982
Internal ID: BDB018982
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB018982/BDB018982.sdf
Basic Properties
Compound ID
E3L018982
Internal ID
BDB018982
Molecular formula
C23H23F3N6O
Molecular weight
456.472000
Exact mass
456.188544
XLogP
3.8842
TPSA
51.2300
HBA / HBD
4 / 0
Rotatable bonds
2
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 30.00000000 nM
2 activity record(s) imported
InChIKey
NNHUZYVBCCQHDP-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccc3c(c2)n(C)c(=O)n3C)c2cc(C(F)(F)F)c(-c3cnn(C)c3)cc21
Aliases
BDBM448629 (preferred) US10696655, Example 95 (source_name) BDBM448629 (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:BDBM448629 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM448629 Open - 10.7270/Q2BV7KP0; 10.7270/Q2BC42Q8
PubChem CID132181462 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc3c(c2)n(C)c(=O)n3C)c2cc(C(F)(F)F)c(-c3cnn(C)c3)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018982/BDB018982.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018982/BDB018982.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018982/BDB018982.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018982/BDB018982.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018982/BDB018982.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM448629 IC50 30 nM High DOI: 10.7270/Q2BC42Q8 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM448629 IC50 30 nM High DOI: 10.7270/Q2BV7KP0 1