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Pyrrolo-pyrrolone derivative 3

E3L012567
Internal ID: BDB012567
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB012567/BDB012567.sdf
Basic Properties
Compound ID
E3L012567
Internal ID
BDB012567
Molecular formula
C27H26ClN7O2
Molecular weight
516.005000
Exact mass
515.183651
XLogP
4.1570
TPSA
89.1500
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
37 / 7
Activity summary
IC50 unknown 14100.00000000 nM
1 activity record(s) imported
InChIKey
NBJPFMDWXKYTQF-UHFFFAOYSA-N
SMILES
CC(=O)N1CC(n2cc(C3CC3)c3c2C(c2ccc(Cl)cc2)N(c2cc(C)c4nnn(C)c4n2)C3=O)C1
Aliases
BDBM274304 (preferred) Pyrrolo-pyrrolone derivative 3 (source_name) BDBM274304 (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:BDBM274304 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM274304 Open - 10.7270/Q2QN68SK
PubChem CID122553422 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CC(n2cc(C3CC3)c3c2C(c2ccc(Cl)cc2)N(c2cc(C)c4nnn(C)c4n2)C3=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012567/BDB012567.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012567/BDB012567.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012567/BDB012567.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012567/BDB012567.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012567/BDB012567.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM274304 IC50 14100 nM Low DOI: 10.7270/Q2QN68SK 1