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US10899769, Example 98

E3L020551
Internal ID: BDB020551
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB020551/BDB020551.sdf
Basic Properties
Compound ID
E3L020551
Internal ID
BDB020551
Molecular formula
C25H25FN6O2
Molecular weight
460.513000
Exact mass
460.202302
XLogP
3.5039
TPSA
78.0700
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 25000.00000000 nM
1 activity record(s) imported
InChIKey
QVLBFEOPVJKLHD-UHFFFAOYSA-N
SMILES
CN1Cc2c(-c3c(F)ccc4cc(-c5cnn(C)c5)ncc34)nc(C3CCOCC3)n2CC1=O
Aliases
BDBM480619 (preferred) US10899769, Example 98 (source_name) BDBM480619 (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:BDBM480619 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM480619 Open - 10.7270/Q2H41VJJ
PubChem CID139570832 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1Cc2c(-c3c(F)ccc4cc(-c5cnn(C)c5)ncc34)nc(C3CCOCC3)n2CC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020551/BDB020551.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020551/BDB020551.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020551/BDB020551.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020551/BDB020551.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020551/BDB020551.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM480619 IC50 25000 nM Low DOI: 10.7270/Q2H41VJJ 1