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US10899769, Example 74

E3L020528
Internal ID: BDB020528
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB020528/BDB020528.sdf
Basic Properties
Compound ID
E3L020528
Internal ID
BDB020528
Molecular formula
C24H21F2N5O2
Molecular weight
449.461000
Exact mass
449.166331
XLogP
5.1013
TPSA
77.0500
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
33 / 6
Activity summary
IC50 unknown 179.00000000 nM
1 activity record(s) imported
InChIKey
NFMDDLDYDOZPGW-UHFFFAOYSA-N
SMILES
CC1C(=O)N(C)Cc2c(-c3cccc4nc(-c5ncco5)c(C(F)F)cc34)nc(C3CC3)n21
Aliases
BDBM480592 (preferred) US10899769, Example 74 (source_name) BDBM480592 (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:BDBM480592 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM480592 Open - 10.7270/Q2H41VJJ
PubChem CID139558239 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1C(=O)N(C)Cc2c(-c3cccc4nc(-c5ncco5)c(C(F)F)cc34)nc(C3CC3)n21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020528/BDB020528.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020528/BDB020528.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020528/BDB020528.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020528/BDB020528.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020528/BDB020528.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM480592 IC50 179 nM Moderate DOI: 10.7270/Q2H41VJJ 1