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BDBM50269855

E3L050519
Internal ID: BDB050519
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB050519/BDB050519.sdf
Basic Properties
Compound ID
E3L050519
Internal ID
BDB050519
Molecular formula
C27H32F2N6O3S
Molecular weight
558.655000
Exact mass
558.222466
XLogP
3.9598
TPSA
93.3300
HBA / HBD
6 / 0
Rotatable bonds
4
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 1.20000000 nM
2 activity record(s) imported
InChIKey
WVCRGWDRUUPDIV-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCS(=O)(=O)CC2)C1
Aliases
BDBM50269855 (preferred) BDBM50269855 (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:BDBM50269855 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50269855 Open - 10.1021/acs.jmedchem.7b00796 PMID: 28892380
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCS(=O)(=O)CC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050519/BDB050519.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050519/BDB050519.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050519/BDB050519.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050519/BDB050519.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050519/BDB050519.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50269855 IC50 41 nM High DOI: 10.1021/acs.jmedchem.7b00796
PMID: 28892380 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50269855 IC50 1.2 nM Very high DOI: 10.1021/acs.jmedchem.7b00796
PMID: 28892380 		1