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BDBM50297511

E3L051337
Internal ID: BDB051337
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB051337/BDB051337.sdf
Basic Properties
Compound ID
E3L051337
Internal ID
BDB051337
Molecular formula
C100H132N22O26
Molecular weight
2058.284000
Exact mass
2056.968312
XLogP
0.6115
TPSA
596.2200
HBA / HBD
33 / 8
Rotatable bonds
65
Heavy atoms / rings
148 / 12
Activity summary
Kd unknown 72800.00000000 nM
1 activity record(s) imported
InChIKey
ORZOMMWVWSESPZ-UHFFFAOYSA-N
SMILES
CC(C)CN(CC(=O)N(CC(=O)N(CCCCN)CC(=O)N(CC(=O)N(CCCCn1cc(CNCC(=O)N(CC(=O)N(CCO)CC(=O)N(CC(=O)N(CC(=O)N(CCCCN)CC(=O)N(CC(N)=O)Cc2ccco2)Cc2ccco2)Cc2ccc3c(c2)OCO3)Cc2ccco2)nn1)CC(N)=O)Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2)C(=O)CN(CCCCN)C(=O)CNCc1ccc2c(c1)OCO2
Aliases
BDBM50297511 (preferred) BDBM50297511 (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:BDBM50297511 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50297511 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 Reference CC(C)CN(CC(=O)N(CC(=O)N(CCCCN)CC(=O)N(CC(=O)N(CCCCn1cc(CNCC(=O)N(CC(=O)N(CCO)CC(=O)N(CC(=O)N(CC(=O)N(CCCCN)CC(=O)N(CC(N)=O)Cc2ccco2)Cc2ccco2)Cc2ccc3c(c2)OCO3)Cc2ccco2)nn1)CC(N)=O)Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2)C(=O)CN(CCCCN)C(=O)CNCc1ccc2c(c1)OCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051337/BDB051337.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051337/BDB051337.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051337/BDB051337.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051337/BDB051337.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051337/BDB051337.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50297511 Kd 72800 nM Low DOI: 10.1016/j.bmcl.2009.03.153
PMID: 19380225 		1