< Back to small molecule database

US10202360, Example 299

E3L015750
Internal ID: BDB015750
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB015750/BDB015750.sdf
Basic Properties
Compound ID
E3L015750
Internal ID
BDB015750
Molecular formula
C26H25FN4O2
Molecular weight
444.510000
Exact mass
444.196154
XLogP
5.5636
TPSA
69.0400
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
CLBIWNAJKLKCGQ-UHFFFAOYSA-N
SMILES
Cc1ccccc1C(C)Nc1cc(-c2ccc(=O)n(C)c2)nc(Oc2c(C)cccc2F)n1
Aliases
BDBM345754 (preferred) US10202360, Example 299 (source_name) BDBM345754 (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:BDBM345754 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM345754 Open - 10.7270/Q2R213HG
PubChem CID132033273 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccccc1C(C)Nc1cc(-c2ccc(=O)n(C)c2)nc(Oc2c(C)cccc2F)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015750/BDB015750.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015750/BDB015750.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015750/BDB015750.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015750/BDB015750.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015750/BDB015750.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM345754 IC50 <500 nM Uncertain DOI: 10.7270/Q2R213HG 1