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US10899769, Example 8b

E3L020566
Internal ID: BDB020566
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB020566/BDB020566.sdf
Basic Properties
Compound ID
E3L020566
Internal ID
BDB020566
Molecular formula
C27H27N7O2
Molecular weight
481.560000
Exact mass
481.222623
XLogP
3.7975
TPSA
101.8600
HBA / HBD
6 / 0
Rotatable bonds
3
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 332.00000000 nM
1 activity record(s) imported
InChIKey
OTLUGLDCVHKZEE-MRXNPFEDSA-N
SMILES
C[C@@H]1C(=O)N(C)Cc2c(-c3cccc4nc(-c5cnn(C)c5)c(C#N)cc34)nc(C3CCOCC3)n21
Aliases
BDBM480636 (preferred) US10899769, Example 8b (source_name) BDBM480636 (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:BDBM480636 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM480636 Open - 10.7270/Q2H41VJJ
PubChem CID139570985 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1C(=O)N(C)Cc2c(-c3cccc4nc(-c5cnn(C)c5)c(C#N)cc34)nc(C3CCOCC3)n21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020566/BDB020566.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020566/BDB020566.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020566/BDB020566.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020566/BDB020566.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020566/BDB020566.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM480636 IC50 332 nM Moderate DOI: 10.7270/Q2H41VJJ 1