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US10617680, Example 313

E3L018512
Internal ID: BDB018512
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB018512/BDB018512.sdf
Basic Properties
Compound ID
E3L018512
Internal ID
BDB018512
Molecular formula
C27H31N5O2
Molecular weight
457.578000
Exact mass
457.247775
XLogP
4.2506
TPSA
65.1800
HBA / HBD
5 / 0
Rotatable bonds
9
Heavy atoms / rings
34 / 4
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
PEVYMWIDKRAPNV-UHFFFAOYSA-N
SMILES
CC(c1ccccc1)n1cc(-c2cn(C)c(=O)cc2-c2ccc(OCCCN(C)C)nc2)cn1
Aliases
BDBM437579 (preferred) US10617680, Example 313 (source_name) BDBM437579 (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:BDBM437579 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM437579 Open - 10.7270/Q27S7RT7
PubChem CID135355305 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(c1ccccc1)n1cc(-c2cn(C)c(=O)cc2-c2ccc(OCCCN(C)C)nc2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018512/BDB018512.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018512/BDB018512.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018512/BDB018512.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018512/BDB018512.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018512/BDB018512.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM437579 IC50 <500 nM Uncertain DOI: 10.7270/Q27S7RT7 1