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US10617680, Example 333

E3L018532
Internal ID: BDB018532
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB018532/BDB018532.sdf
Basic Properties
Compound ID
E3L018532
Internal ID
BDB018532
Molecular formula
C22H18FN7O
Molecular weight
415.432000
Exact mass
415.155686
XLogP
3.1376
TPSA
101.4200
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 < 500.00000000 nM
2 activity record(s) imported
InChIKey
JEFIWALCORGOJL-UHFFFAOYSA-N
SMILES
CCNc1ncc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(F)c3C#N)c2)cn1
Aliases
BDBM437599 (preferred) US10617680, Example 333 (source_name) BDBM437599 (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:BDBM437599 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM437599 Open - 10.7270/Q27S7RT7; 10.7270/Q2Z03C91
PubChem CID135355397 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNc1ncc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(F)c3C#N)c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018532/BDB018532.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018532/BDB018532.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018532/BDB018532.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018532/BDB018532.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018532/BDB018532.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM437599 IC50 <500 nM Uncertain DOI: 10.7270/Q2Z03C91 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM437599 IC50 <500 nM Uncertain DOI: 10.7270/Q27S7RT7 1