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US10206931, Example 41

E3L016166
Internal ID: BDB016166
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016166/BDB016166.sdf
Basic Properties
Compound ID
E3L016166
Internal ID
BDB016166
Molecular formula
C20H23N5O
Molecular weight
349.438000
Exact mass
349.190260
XLogP
3.7108
TPSA
89.9000
HBA / HBD
5 / 4
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 195.00000000 nM
1 activity record(s) imported
InChIKey
NXZTZXBCRGTRNG-LLVKDONJSA-N
SMILES
CNc1ncc(-c2cccc3c2N[C@H](C)CC(=O)N3)cc1C(=N)C1CC1
Aliases
BDBM349234 (preferred) US10206931, Example 41 (source_name) BDBM349234 (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:BDBM349234 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349234 Open - 10.7270/Q2GM89FR
PubChem CID132070058 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNc1ncc(-c2cccc3c2N[C@H](C)CC(=O)N3)cc1C(=N)C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016166/BDB016166.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016166/BDB016166.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016166/BDB016166.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016166/BDB016166.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016166/BDB016166.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349234 IC50 195 nM Moderate DOI: 10.7270/Q2GM89FR 1