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US10899769, Example 51

E3L020505
Internal ID: BDB020505
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB020505/BDB020505.sdf
Basic Properties
Compound ID
E3L020505
Internal ID
BDB020505
Molecular formula
C21H21N3O
Molecular weight
331.419000
Exact mass
331.168462
XLogP
4.1137
TPSA
38.1300
HBA / HBD
2 / 0
Rotatable bonds
2
Heavy atoms / rings
25 / 5
Activity summary
IC50 unknown 688.00000000 nM
1 activity record(s) imported
InChIKey
MXCCPOZZBZEVAU-UHFFFAOYSA-N
SMILES
CC1C(=O)N(C)Cc2c(-c3cccc4ccccc34)nc(C3CC3)n21
Aliases
BDBM480567 (preferred) US10899769, Example 51 (source_name) BDBM480567 (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:BDBM480567 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM480567 Open - 10.7270/Q2H41VJJ
PubChem CID139570887 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1C(=O)N(C)Cc2c(-c3cccc4ccccc34)nc(C3CC3)n21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020505/BDB020505.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020505/BDB020505.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020505/BDB020505.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020505/BDB020505.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020505/BDB020505.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM480567 IC50 688 nM Moderate DOI: 10.7270/Q2H41VJJ 1