< Back to small molecule database

CBP/p300 ligand 4

E3L064565
Internal ID: BDB064565
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB064565/BDB064565.sdf
Basic Properties
Compound ID
E3L064565
Internal ID
BDB064565
Molecular formula
C30H31F2N5O4
Molecular weight
563.605000
Exact mass
563.234411
XLogP
5.5660
TPSA
104.7000
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
BVLKHFWDLAGSMY-SANMLTNESA-N
SMILES
Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2C1CCN(CC(=O)O)CC1
Aliases
BDBM50636339 (preferred) CBP/p300 ligand 4 (source_name) BDBM50636339 (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:BDBM50636339 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50636339 Open - 10.7270/Q2GT5SRH PMID: 38649304
PubChem CID176055203 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2C1CCN(CC(=O)O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064565/BDB064565.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064565/BDB064565.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064565/BDB064565.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064565/BDB064565.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064565/BDB064565.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50636339 IC50 30 nM High DOI: 10.7270/Q2GT5SRH
PMID: 38649304 		1