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US10696655, Example 103

E3L018990
Internal ID: BDB018990
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB018990/BDB018990.sdf
Basic Properties
Compound ID
E3L018990
Internal ID
BDB018990
Molecular formula
C23H20N6O2
Molecular weight
412.453000
Exact mass
412.164774
XLogP
2.6375
TPSA
86.7400
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 222.00000000 nM
2 activity record(s) imported
InChIKey
GGVLERMNKOMODQ-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc2c(c1)n(-c1cccc3cc(-c4cnn(C)c4)ncc13)c(=O)n2C
Aliases
BDBM448637 (preferred) US10696655, Example 103 (source_name) BDBM448637 (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:BDBM448637 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM448637 Open - 10.7270/Q2BV7KP0; 10.7270/Q2BC42Q8
PubChem CID132181748 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc2c(c1)n(-c1cccc3cc(-c4cnn(C)c4)ncc13)c(=O)n2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018990/BDB018990.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018990/BDB018990.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018990/BDB018990.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018990/BDB018990.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018990/BDB018990.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM448637 IC50 222 nM Moderate DOI: 10.7270/Q2BV7KP0 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM448637 IC50 222 nM Moderate DOI: 10.7270/Q2BC42Q8 1