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US10899769, Example 34b

E3L020575
Internal ID: BDB020575
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB020575/BDB020575.sdf
Basic Properties
Compound ID
E3L020575
Internal ID
BDB020575
Molecular formula
C27H31FN4O3
Molecular weight
478.568000
Exact mass
478.238019
XLogP
4.5584
TPSA
69.4800
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 1233.00000000 nM
1 activity record(s) imported
InChIKey
XCLNJLZDQKLYEU-MRXNPFEDSA-N
SMILES
C[C@@H]1C(=O)N(C)Cc2c(-c3c(F)ccc4cc(C5CCOCC5)ncc34)nc(C3CCOCC3)n21
Aliases
BDBM480645 (preferred) US10899769, Example 34b (source_name) BDBM480645 (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:BDBM480645 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM480645 Open - 10.7270/Q2H41VJJ
PubChem CID139571039 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(-c3c(F)ccc4cc(C5CCOCC5)ncc34)nc(C3CCOCC3)n21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020575/BDB020575.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020575/BDB020575.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020575/BDB020575.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020575/BDB020575.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020575/BDB020575.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM480645 IC50 1233 nM Low DOI: 10.7270/Q2H41VJJ 1