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BDBM50269848

E3L050512
Internal ID: BDB050512
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB050512/BDB050512.sdf
Basic Properties
Compound ID
E3L050512
Internal ID
BDB050512
Molecular formula
C26H31F2N7O2
Molecular weight
511.577000
Exact mass
511.250730
XLogP
4.0938
TPSA
94.4400
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 1.00000000 nM
2 activity record(s) imported
InChIKey
UZNAWORAPXOQDJ-UHFFFAOYSA-N
SMILES
Cn1cc(-c2cc3c(cc2C(F)F)N(c2nn(C4CCOCC4)c4c2CN(C(N)=O)CC4)CCC3)cn1
Aliases
BDBM50269848 (preferred) BDBM50269848 (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:BDBM50269848 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50269848 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 Cn1cc(-c2cc3c(cc2C(F)F)N(c2nn(C4CCOCC4)c4c2CN(C(N)=O)CC4)CCC3)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050512/BDB050512.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050512/BDB050512.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050512/BDB050512.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050512/BDB050512.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050512/BDB050512.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50269848 IC50 1 nM Very high DOI: 10.1021/acs.jmedchem.7b00796
PMID: 28892380 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50269848 IC50 28 nM High DOI: 10.1021/acs.jmedchem.7b00796
PMID: 28892380 		1