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BDBM50414754

E3L055401
Internal ID: BDB055401
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB055401/BDB055401.sdf
Basic Properties
Compound ID
E3L055401
Internal ID
BDB055401
Molecular formula
C47H59N9O12
Molecular weight
942.040000
Exact mass
941.428318
XLogP
0.6929
TPSA
264.0400
HBA / HBD
15 / 4
Rotatable bonds
30
Heavy atoms / rings
68 / 5
Activity summary
Kd unknown 47000.00000000 nM
1 activity record(s) imported
InChIKey
XUCXRJZRNWJJBK-UHFFFAOYSA-N
SMILES
C#CCNCC(=C)N(CC(=O)N(CCO)CC(=O)N(CC(=O)N(CC(=O)N(CCCCN)CC(=O)N(CC(N)=O)Cc1ccco1)Cc1ccco1)Cc1ccc2c(c1)OCO2)Cc1ccco1
Aliases
BDBM50414754 (preferred) BDBM50414754 (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:BDBM50414754 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50414754 Open - 10.1016/j.bmcl.2009.03.153 PMID: 19380225
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#CCNCC(=C)N(CC(=O)N(CCO)CC(=O)N(CC(=O)N(CC(=O)N(CCCCN)CC(=O)N(CC(N)=O)Cc1ccco1)Cc1ccco1)Cc1ccc2c(c1)OCO2)Cc1ccco1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055401/BDB055401.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055401/BDB055401.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055401/BDB055401.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055401/BDB055401.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055401/BDB055401.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50414754 Kd 47000 nM Low DOI: 10.1016/j.bmcl.2009.03.153
PMID: 19380225 		1