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US10899769, Example 5a

E3L020461
Internal ID: BDB020461
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB020461/BDB020461.sdf
Basic Properties
Compound ID
E3L020461
Internal ID
BDB020461
Molecular formula
C27H28F2N6O2
Molecular weight
506.557000
Exact mass
506.224181
XLogP
4.8634
TPSA
78.0700
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 353.00000000 nM
1 activity record(s) imported
InChIKey
ZHQPTIFREKVURJ-OAHLLOKOSA-N
SMILES
C[C@@H]1C(=O)N(C)Cc2c(-c3cccc4nc(-c5cnn(C)c5)c(C(F)F)cc34)nc(C3CCOCC3)n21
Aliases
BDBM480492 (preferred) US10899769, Example 5a (source_name) BDBM480492 (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:BDBM480492 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM480492 Open - 10.7270/Q2H41VJJ
PubChem CID139571104 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(F)F)cc34)nc(C3CCOCC3)n21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020461/BDB020461.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020461/BDB020461.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020461/BDB020461.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020461/BDB020461.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020461/BDB020461.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM480492 IC50 353 nM Moderate DOI: 10.7270/Q2H41VJJ 1