< Back to small molecule database

US10206931, Example 32

E3L016157
Internal ID: BDB016157
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016157/BDB016157.sdf
Basic Properties
Compound ID
E3L016157
Internal ID
BDB016157
Molecular formula
C21H23N3O2
Molecular weight
349.434000
Exact mass
349.179027
XLogP
4.0973
TPSA
55.2900
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 696.00000000 nM
1 activity record(s) imported
InChIKey
HDBOJZANIFEAHY-CQSZACIVSA-N
SMILES
COCCn1c(-c2cccc3c2N[C@H](C)CC(=O)N3)cc2ccccc21
Aliases
BDBM349225 (preferred) US10206931, Example 32 (source_name) BDBM349225 (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:BDBM349225 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349225 Open - 10.7270/Q2GM89FR
PubChem CID121278177 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCn1c(-c2cccc3c2N[C@H](C)CC(=O)N3)cc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016157/BDB016157.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016157/BDB016157.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016157/BDB016157.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016157/BDB016157.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016157/BDB016157.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349225 IC50 696 nM Moderate DOI: 10.7270/Q2GM89FR 1