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BDBM50297510

E3L051336
Internal ID: BDB051336
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB051336/BDB051336.sdf
Basic Properties
Compound ID
E3L051336
Internal ID
BDB051336
Molecular formula
C43H58N8O10
Molecular weight
846.983000
Exact mass
846.427590
XLogP
1.5437
TPSA
216.4000
HBA / HBD
11 / 2
Rotatable bonds
27
Heavy atoms / rings
61 / 3
Activity summary
Kd unknown 4600.00000000 nM
1 activity record(s) imported
InChIKey
VLCVSFJZWALIAW-UHFFFAOYSA-N
SMILES
C#CCNCC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CC=C)CC(=O)N(CC(N)=O)CC(C)C)Cc1ccco1)Cc1ccco1)Cc1ccco1)CC(C)C
Aliases
BDBM50297510 (preferred) prop-2-ynyl-Gly-N(iBu)Gly-N(furfuryl)Gly-N(furfuryl)Gly-N(furfuryl)Gly-N(allyl)Gly-N(iBu)Gly-NH2 (source_name) BDBM50297510 (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:BDBM50297510 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50297510 Open - 10.1016/j.bmcl.2009.03.153 PMID: 19380225
PubChem CID45267693 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#CCNCC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CC=C)CC(=O)N(CC(N)=O)CC(C)C)Cc1ccco1)Cc1ccco1)Cc1ccco1)CC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051336/BDB051336.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051336/BDB051336.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051336/BDB051336.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051336/BDB051336.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051336/BDB051336.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50297510 Kd 4600 nM Low DOI: 10.1016/j.bmcl.2009.03.153
PMID: 19380225 		1