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US10696655, Example 74

E3L018962
Internal ID: BDB018962
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB018962/BDB018962.sdf
Basic Properties
Compound ID
E3L018962
Internal ID
BDB018962
Molecular formula
C24H22F2N8
Molecular weight
460.492000
Exact mass
460.193549
XLogP
4.7808
TPSA
80.4500
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 108.00000000 nM
2 activity record(s) imported
InChIKey
JUXWLMOMQBLOKE-UHFFFAOYSA-N
SMILES
Cn1cc(-c2cc3c(cc2C(F)F)N(c2cnc4[nH]cc(-c5cnn(C)c5)c4n2)CCC3)cn1
Aliases
BDBM448603 (preferred) US10696655, Example 74 (source_name) BDBM448603 (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:BDBM448603 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM448603 Open - 10.7270/Q2BV7KP0; 10.7270/Q2BC42Q8
PubChem CID132181722 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2cc3c(cc2C(F)F)N(c2cnc4[nH]cc(-c5cnn(C)c5)c4n2)CCC3)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018962/BDB018962.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018962/BDB018962.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018962/BDB018962.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018962/BDB018962.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018962/BDB018962.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM448603 IC50 108 nM Moderate DOI: 10.7270/Q2BC42Q8 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM448603 IC50 108 nM Moderate DOI: 10.7270/Q2BV7KP0 1