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BDBM50250909

E3L049888
Internal ID: BDB049888
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB049888/BDB049888.sdf
Basic Properties
Compound ID
E3L049888
Internal ID
BDB049888
Molecular formula
C25H27F2N5O2
Molecular weight
467.520000
Exact mass
467.213282
XLogP
4.6428
TPSA
62.6300
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 13.00000000 nM
3 activity record(s) imported
InChIKey
TUHCLJSJDWBGHE-UHFFFAOYSA-N
SMILES
CNC(=O)N1CCOc2ccc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)cc2C1
Aliases
BDBM50250909 (preferred) BDBM50250909 (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:BDBM50250909 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50250909 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 CNC(=O)N1CCOc2ccc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)cc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049888/BDB049888.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049888/BDB049888.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049888/BDB049888.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049888/BDB049888.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049888/BDB049888.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50250909 IC50 13 nM High DOI: 10.1021/acs.jmedchem.7b01372
PMID: 29155580 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50250909 IC50 14 nM High DOI: 10.7270/Q2BC42Q8 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50250909 IC50 14 nM High DOI: 10.7270/Q2BV7KP0 1