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US10899769, Example 95

E3L020548
Internal ID: BDB020548
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB020548/BDB020548.sdf
Basic Properties
Compound ID
E3L020548
Internal ID
BDB020548
Molecular formula
C26H25F3N6O2
Molecular weight
510.520000
Exact mass
510.199109
XLogP
4.3836
TPSA
78.0700
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 10571.00000000 nM
1 activity record(s) imported
InChIKey
ATSGMBLMCSHLSB-UHFFFAOYSA-N
SMILES
CN1Cc2c(-c3cccc4nc(-c5cnn(C)c5)c(C(F)(F)F)cc34)nc(C3CCOCC3)n2CC1=O
Aliases
BDBM480616 (preferred) US10899769, Example 95 (source_name) BDBM480616 (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:BDBM480616 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM480616 Open - 10.7270/Q2H41VJJ
PubChem CID139558315 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1Cc2c(-c3cccc4nc(-c5cnn(C)c5)c(C(F)(F)F)cc34)nc(C3CCOCC3)n2CC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020548/BDB020548.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020548/BDB020548.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020548/BDB020548.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020548/BDB020548.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020548/BDB020548.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM480616 IC50 10571 nM Low DOI: 10.7270/Q2H41VJJ 1