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US10617680, Example 292

E3L018491
Internal ID: BDB018491
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB018491/BDB018491.sdf
Basic Properties
Compound ID
E3L018491
Internal ID
BDB018491
Molecular formula
C23H18N6O3
Molecular weight
426.436000
Exact mass
426.144038
XLogP
2.5195
TPSA
114.8300
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 < 500.00000000 nM
2 activity record(s) imported
InChIKey
FRAJWAKWFMLVSV-UHFFFAOYSA-N
SMILES
COc1cc(-c2cc(=O)n(C)cc2-c2cnn(-c3ccccc3C(=O)NC#N)c2)ccn1
Aliases
BDBM437558 (preferred) US10617680, Example 292 (source_name) BDBM437558 (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:BDBM437558 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM437558 Open - 10.7270/Q27S7RT7; 10.7270/Q2Z03C91
PubChem CID135355516 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(-c2cc(=O)n(C)cc2-c2cnn(-c3ccccc3C(=O)NC#N)c2)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018491/BDB018491.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018491/BDB018491.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018491/BDB018491.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018491/BDB018491.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018491/BDB018491.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM437558 IC50 <500 nM Uncertain DOI: 10.7270/Q27S7RT7 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM437558 IC50 <500 nM Uncertain DOI: 10.7270/Q2Z03C91 1