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BDBM380755

E3L016909
Internal ID: BDB016909
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016909/BDB016909.sdf
Basic Properties
Compound ID
E3L016909
Internal ID
BDB016909
Molecular formula
C28H25ClF2N8O3
Molecular weight
595.010000
Exact mass
594.170621
XLogP
5.6301
TPSA
112.5600
HBA / HBD
8 / 0
Rotatable bonds
7
Heavy atoms / rings
42 / 6
Activity summary
IC50 > 37000.00000000 nM
1 activity record(s) imported
InChIKey
WGJDGQSSFHDLIX-UHFFFAOYSA-N
SMILES
COc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(C)c4nnc(C(F)F)n4c2)C3=O)c(OC)n1
Aliases
BDBM380755 (preferred) BDBM380755 (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:BDBM380755 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM380755 Open - 10.7270/Q2TM7DFQ
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(C)c4nnc(C(F)F)n4c2)C3=O)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016909/BDB016909.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016909/BDB016909.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016909/BDB016909.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016909/BDB016909.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016909/BDB016909.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM380755 IC50 >37000 nM Low DOI: 10.7270/Q2TM7DFQ 1