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US10617680, Example 213

E3L018412
Internal ID: BDB018412
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB018412/BDB018412.sdf
Basic Properties
Compound ID
E3L018412
Internal ID
BDB018412
Molecular formula
C23H18N4O
Molecular weight
366.424000
Exact mass
366.148061
XLogP
4.0851
TPSA
63.6100
HBA / HBD
3 / 0
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
IC50 < 500.00000000 nM
2 activity record(s) imported
InChIKey
HZEBFGBACJFCIY-UHFFFAOYSA-N
SMILES
Cc1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3ccccc3C#N)c2)cc1
Aliases
BDBM437479 (preferred) US10617680, Example 213 (source_name) BDBM437479 (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:BDBM437479 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM437479 Open - 10.7270/Q27S7RT7; 10.7270/Q2Z03C91
PubChem CID135355303 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3ccccc3C#N)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018412/BDB018412.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018412/BDB018412.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018412/BDB018412.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018412/BDB018412.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018412/BDB018412.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM437479 IC50 <500 nM Uncertain DOI: 10.7270/Q27S7RT7 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM437479 IC50 <500 nM Uncertain DOI: 10.7270/Q2Z03C91 1