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BDBM340526

E3L014743
Internal ID: BDB014743
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014743/BDB014743.sdf
Basic Properties
Compound ID
E3L014743
Internal ID
BDB014743
Molecular formula
C22H28F3N7O2
Molecular weight
479.507000
Exact mass
479.225658
XLogP
2.4979
TPSA
126.2200
HBA / HBD
7 / 5
Rotatable bonds
7
Heavy atoms / rings
34 / 3
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
RIHTXJCMDDEMDB-CXPHBSEKSA-N
SMILES
CN/C=C(\C(=N)C(F)(F)F)c1ccc(NC(=N)C2=C(NC3CCOC3)CCN(C(C)=O)C2)cn1
Aliases
BDBM340526 (preferred) BDBM340526 (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:BDBM340526 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM340526 Open - 10.7270/Q23N25G6
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN/C=C(\C(=N)C(F)(F)F)c1ccc(NC(=N)C2=C(NC3CCOC3)CCN(C(C)=O)C2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014743/BDB014743.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014743/BDB014743.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014743/BDB014743.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014743/BDB014743.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014743/BDB014743.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM340526 IC50 10 nM Very high DOI: 10.7270/Q23N25G6 1