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BDBM50297509

E3L051335
Internal ID: BDB051335
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB051335/BDB051335.sdf
Basic Properties
Compound ID
E3L051335
Internal ID
BDB051335
Molecular formula
C97H133N21O23
Molecular weight
1961.255000
Exact mass
1959.988320
XLogP
2.4494
TPSA
531.5100
HBA / HBD
29 / 6
Rotatable bonds
63
Heavy atoms / rings
141 / 10
Activity summary
Kd unknown 8300.00000000 nM
1 activity record(s) imported
InChIKey
QFVRXUKTYGDTKU-UHFFFAOYSA-N
SMILES
C=CCN(CC(=O)N(CC(N)=O)CC(C)C)C(=O)CN(Cc1ccco1)C(=O)CN(Cc1ccco1)C(=O)CN(Cc1ccco1)C(=O)CN(CC(C)C)C(=O)CNCc1cn(CCCCN(CC(N)=O)C(=O)CN(Cc2ccc3c(c2)OCO3)C(=O)CN(CCCCN)C(=O)CN(Cc2ccc3c(c2)OCO3)C(=O)CN(CC(C)C)C(=O)CN(CCCCN)C(=O)CNCc2ccc3c(c2)OCO3)nn1
Aliases
BDBM50297509 (preferred) BDBM50297509 (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:BDBM50297509 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50297509 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 C=CCN(CC(=O)N(CC(N)=O)CC(C)C)C(=O)CN(Cc1ccco1)C(=O)CN(Cc1ccco1)C(=O)CN(Cc1ccco1)C(=O)CN(CC(C)C)C(=O)CNCc1cn(CCCCN(CC(N)=O)C(=O)CN(Cc2ccc3c(c2)OCO3)C(=O)CN(CCCCN)C(=O)CN(Cc2ccc3c(c2)OCO3)C(=O)CN(CC(C)C)C(=O)CN(CCCCN)C(=O)CNCc2ccc3c(c2)OCO3)nn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051335/BDB051335.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051335/BDB051335.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051335/BDB051335.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051335/BDB051335.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051335/BDB051335.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50297509 Kd 8300 nM Low DOI: 10.1016/j.bmcl.2009.03.153
PMID: 19380225 		1