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BDBM50250890

E3L049876
Internal ID: BDB049876
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB049876/BDB049876.sdf
Basic Properties
Compound ID
E3L049876
Internal ID
BDB049876
Molecular formula
C25H26F2N4O
Molecular weight
436.506000
Exact mass
436.207468
XLogP
5.4081
TPSA
41.3700
HBA / HBD
3 / 0
Rotatable bonds
3
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 429.00000000 nM
3 activity record(s) imported
InChIKey
UHDIXFRAXAVSTN-UHFFFAOYSA-N
SMILES
CC(=O)N1CCCc2cc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)ccc21
Aliases
BDBM50250890 (preferred) BDBM50250890 (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:BDBM50250890 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50250890 Open - 10.7270/Q2BV7KP0; 10.7270/Q2BC42Q8; 10.1021/acs.jmedchem.7b01372 PMID: 29155580
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCCc2cc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049876/BDB049876.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049876/BDB049876.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049876/BDB049876.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049876/BDB049876.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049876/BDB049876.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50250890 IC50 429 nM Moderate DOI: 10.7270/Q2BC42Q8 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50250890 IC50 450 nM Moderate DOI: 10.1021/acs.jmedchem.7b01372
PMID: 29155580 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50250890 IC50 429 nM Moderate DOI: 10.7270/Q2BV7KP0 1