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US10617680, Example 35

E3L018234
Internal ID: BDB018234
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB018234/BDB018234.sdf
Basic Properties
Compound ID
E3L018234
Internal ID
BDB018234
Molecular formula
C22H17F2N3O
Molecular weight
377.394000
Exact mass
377.133969
XLogP
4.8222
TPSA
39.8200
HBA / HBD
2 / 0
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 2750.00000000 nM
2 activity record(s) imported
InChIKey
VPHJENZNRHUROY-UHFFFAOYSA-N
SMILES
O=c1cc(-c2ccccc2)c(-c2cnn(Cc3ccccc3)c2)cn1C(F)F
Aliases
BDBM437301 (preferred) US10617680, Example 35 (source_name) BDBM437301 (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:BDBM437301 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM437301 Open - 10.7270/Q27S7RT7; 10.7270/Q2Z03C91
PubChem CID135355182 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1cc(-c2ccccc2)c(-c2cnn(Cc3ccccc3)c2)cn1C(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018234/BDB018234.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018234/BDB018234.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018234/BDB018234.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018234/BDB018234.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018234/BDB018234.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM437301 IC50 2750 nM Low DOI: 10.7270/Q27S7RT7 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM437301 IC50 2750 nM Low DOI: 10.7270/Q2Z03C91 1