< Back to small molecule database

US10696655, Example 125

E3L019010
Internal ID: BDB019010
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB019010/BDB019010.sdf
Basic Properties
Compound ID
E3L019010
Internal ID
BDB019010
Molecular formula
C27H29F2N7O2
Molecular weight
521.572000
Exact mass
521.235080
XLogP
4.5648
TPSA
90.1000
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 2.00000000 nM
2 activity record(s) imported
InChIKey
YLVCOGZGKINOTK-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc2c(n1)c(N1CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc31)nn2C1CCOCC1
Aliases
BDBM448659 (preferred) US10696655, Example 125 (source_name) BDBM448659 (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:BDBM448659 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM448659 Open - 10.7270/Q2BV7KP0; 10.7270/Q2BC42Q8
PubChem CID132181756 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc2c(n1)c(N1CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc31)nn2C1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019010/BDB019010.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019010/BDB019010.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019010/BDB019010.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019010/BDB019010.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019010/BDB019010.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM448659 IC50 2 nM Very high DOI: 10.7270/Q2BC42Q8 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM448659 IC50 2 nM Very high DOI: 10.7270/Q2BV7KP0 1