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US10206931, Example 39

E3L016164
Internal ID: BDB016164
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016164/BDB016164.sdf
Basic Properties
Compound ID
E3L016164
Internal ID
BDB016164
Molecular formula
C24H27N5O
Molecular weight
401.514000
Exact mass
401.221560
XLogP
4.9882
TPSA
100.8000
HBA / HBD
5 / 4
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 210.00000000 nM
1 activity record(s) imported
InChIKey
IISJJIPXEVQWBW-LSDHHAIUSA-N
SMILES
C[C@@H]1CC(=O)Nc2cccc(-c3ccc(N[C@@H](C)CC#N)c(C(=N)C4CC4)c3)c2N1
Aliases
BDBM349232 (preferred) US10206931, Example 39 (source_name) BDBM349232 (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:BDBM349232 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349232 Open - 10.7270/Q2GM89FR
PubChem CID121277995 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CC(=O)Nc2cccc(-c3ccc(N[C@@H](C)CC#N)c(C(=N)C4CC4)c3)c2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016164/BDB016164.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016164/BDB016164.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016164/BDB016164.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016164/BDB016164.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016164/BDB016164.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349232 IC50 210 nM Moderate DOI: 10.7270/Q2GM89FR 1