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US10899769, Example 80

E3L020534
Internal ID: BDB020534
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB020534/BDB020534.sdf
Basic Properties
Compound ID
E3L020534
Internal ID
BDB020534
Molecular formula
C29H31F2N7O2
Molecular weight
547.610000
Exact mass
547.250730
XLogP
4.6953
TPSA
89.1500
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 2564.00000000 nM
1 activity record(s) imported
InChIKey
QVEOGPJMPRBPFG-UHFFFAOYSA-N
SMILES
CC(=O)N1CCC(c2nc(-c3cccc4nc(-c5cnn(C)c5)c(C(F)F)cc34)c3n2C(C)C(=O)N(C)C3)CC1
Aliases
BDBM480598 (preferred) US10899769, Example 80 (source_name) BDBM480598 (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:BDBM480598 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM480598 Open - 10.7270/Q2H41VJJ
PubChem CID139558334 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCC(c2nc(-c3cccc4nc(-c5cnn(C)c5)c(C(F)F)cc34)c3n2C(C)C(=O)N(C)C3)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020534/BDB020534.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020534/BDB020534.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020534/BDB020534.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020534/BDB020534.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020534/BDB020534.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM480598 IC50 2564 nM Low DOI: 10.7270/Q2H41VJJ 1