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US9763922, Example 205

E3L014871
Internal ID: BDB014871
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014871/BDB014871.sdf
Basic Properties
Compound ID
E3L014871
Internal ID
BDB014871
Molecular formula
C18H23N5O2
Molecular weight
341.415000
Exact mass
341.185175
XLogP
1.7151
TPSA
93.2500
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 160.00000000 nM
1 activity record(s) imported
InChIKey
GNSSLRMFFNVEAX-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(c(Nc3cccc(C)c3)nn2CCC(N)=O)C1
Aliases
BDBM340678 (preferred) US9763922, Example 205 (source_name) BDBM340678 (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:BDBM340678 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM340678 Open - 10.7270/Q23N25G6
PubChem CID121373190 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(c(Nc3cccc(C)c3)nn2CCC(N)=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014871/BDB014871.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014871/BDB014871.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014871/BDB014871.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014871/BDB014871.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014871/BDB014871.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM340678 IC50 160 nM Moderate DOI: 10.7270/Q23N25G6 1