< Back to small molecule database

US10899769, Example 28

E3L020484
Internal ID: BDB020484
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB020484/BDB020484.sdf
Basic Properties
Compound ID
E3L020484
Internal ID
BDB020484
Molecular formula
C27H29F2N7O2
Molecular weight
521.572000
Exact mass
521.235080
XLogP
3.3609
TPSA
92.3100
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 9366.00000000 nM
1 activity record(s) imported
InChIKey
RYJXWQVNTPRAEZ-UHFFFAOYSA-N
SMILES
CC1C(=O)N(C)Cc2c(-c3cccc4nc(-c5cnn(C)c5)c(C(F)F)cc34)nc(C3CN(CCO)C3)n21
Aliases
BDBM480544 (preferred) US10899769, Example 28 (source_name) BDBM480544 (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:BDBM480544 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM480544 Open - 10.7270/Q2H41VJJ
PubChem CID139558220 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1C(=O)N(C)Cc2c(-c3cccc4nc(-c5cnn(C)c5)c(C(F)F)cc34)nc(C3CN(CCO)C3)n21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020484/BDB020484.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020484/BDB020484.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020484/BDB020484.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020484/BDB020484.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020484/BDB020484.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM480544 IC50 9366 nM Low DOI: 10.7270/Q2H41VJJ 1