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BDBM50269906

E3L050522
Internal ID: BDB050522
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB050522/BDB050522.sdf
Basic Properties
Compound ID
E3L050522
Internal ID
BDB050522
Molecular formula
C28H35F2N7O
Molecular weight
523.632000
Exact mass
523.287115
XLogP
4.4768
TPSA
62.4300
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 2.00000000 nM
2 activity record(s) imported
InChIKey
XJBFFRZIFUFSCO-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C)CC2)C1
Aliases
BDBM50269906 (preferred) BDBM50269906 (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:BDBM50269906 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50269906 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)nn2C2CCN(C)CC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050522/BDB050522.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050522/BDB050522.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050522/BDB050522.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050522/BDB050522.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050522/BDB050522.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50269906 IC50 98 nM High DOI: 10.1021/acs.jmedchem.7b00796
PMID: 28892380 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50269906 IC50 2 nM Very high DOI: 10.1021/acs.jmedchem.7b00796
PMID: 28892380 		1